src/0002777000017400001520000000000012062465333007626 5ustar mpmglsrc/autodock/0002777000017400001520000000000012062465446011444 5ustar mpmglsrc/autodock/eintcal.h0000444000017400001520000000317111741743022013216 0ustar mpmgl/* $Id: eintcal.h,v 1.20 2012/04/13 06:22:10 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef EINTCAL #define EINTCAL #include "constants.h" #include "structs.h" #define NULL_GROUP_ENERGY ((GroupEnergy *)NULL) Real eintcal( const NonbondParam * const nonbondlist, const EnergyTables *ad_energy_tables, const Real tcoord[MAX_ATOMS][SPACE], const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const Boole B_calcIntElec, const Boole B_include_1_4_interactions, ConstReal scale_1_4, const Real qsp_abs_charge[MAX_ATOMS], const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, const int outlev, FILE *logFile); #endif /*!EINTCAL*/ src/autodock/AD4.1_bound.dat0000444000017400001520000001644511162541466014033 0ustar mpmgl# $Id: AD4.1_bound.dat,v 1.5 2009/03/25 23:50:14 rhuey Exp $ # # AutoDock # # Copyright (C) 1989-2007, Garrett M. Morris, David S. Goodsell, Ruth Huey, Arthur J. Olson, # All Rights Reserved. # # AutoDock is a Trade Mark of The Scripps Research Institute. # # This program is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 2 # of the License, or (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. # AutoDock Linear Free Energy Model Coefficients and Energetic Parameters # Version 4.1 Bound # $Revision: 1.5 $ # FE_unbound_model is used to specify how the internal energy of the # ligand should be treated when estimating the free energy of binding, # and can be set to one of the following strings: # unbound_same_as_bound, extended, or compact # unbound_same_as_bound -- this assumes the internal energy of the ligand is the # same before and after binding. # extended -- this assumes the internal energy of the ligand is that of an # extended conformation when unbound. # compact -- this assumes the internal energy of the ligand is that of a # compact conformation when unbound. #FE_unbound_model unbound_same_as_bound # AutoDock 4 free energy coefficients with respect to original (AD2) energetic parameters # This model assumes that the bound and unbound conformations are the same. # See Table 3 in Huey,Morris,Olson&Goodsell (2007) J Comput Chem 28: 1145-1152. # # Free Energy Coefficient # ------ FE_coeff_vdW 0.1662 FE_coeff_hbond 0.1209 FE_coeff_estat 0.1406 FE_coeff_desolv 0.1322 FE_coeff_tors 0.2983 # AutoDock 4 Energy Parameters # - Atomic solvation volumes and parameters # - Unweighted vdW and Unweighted H-bond Well Depths # # - Atom Types # - Rii = sum of vdW radii of two like atoms (in Angstrom) # - epsii = vdW well depth (in Kcal/mol) # - vol = atomic solvation volume (in Angstrom^3) # - solpar = atomic solvation parameter # - Rij_hb = H-bond radius of the heteroatom in contact with a hydrogen (in Angstrom) # - epsij_hb = well depth of H-bond (in Kcal/mol) # - hbond = integer indicating type of H-bonding atom (0=no H-bond) # - rec_index = initialised to -1, but later on holds count of how many of this atom type are in receptor # - map_index = initialised to -1, but later on holds the index of the AutoGrid map # - bond_index = used in AutoDock to detect bonds; see "mdist.h", enum {C,N,O,H,XX,P,S} # # - To obtain the Rij value for non H-bonding atoms, calculate the # arithmetic mean of the Rii values for the two atom types. # Rij = (Rii + Rjj) / 2 # # - To obtain the epsij value for non H-bonding atoms, calculate the # geometric mean of the epsii values for the two atom types. # epsij = sqrt( epsii * epsjj ) # # - Note that the Rij_hb value is non-zero for heteroatoms only, and zero for H atoms; # to obtain the length of an H-bond, look up Rij_hb for the heteroatom only; # this is combined with the Rii value for H in the receptor, in AutoGrid. # For example, the Rij_hb for OA-HD H-bonds will be (1.9 + 1.0) Angstrom, # and the weighted epsij_hb will be 5.0 kcal/mol * FE_coeff_hbond. # # Atom Rii Rij_hb rec_index # Type epsii solpar epsij_hb map_index # vol hbond bond_index # -- ---- ----- ------- -------- --- --- - -- -- -- atom_par H 2.00 0.020 0.0000 0.00051 0.0 0.0 0 -1 -1 3 # Non H-bonding Hydrogen atom_par HD 2.00 0.020 0.0000 0.00051 0.0 0.0 2 -1 -1 3 # Donor 1 H-bond Hydrogen atom_par HS 2.00 0.020 0.0000 0.00051 0.0 0.0 1 -1 -1 3 # Donor S Spherical Hydrogen atom_par C 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding Aliphatic Carbon atom_par A 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Non H-bonding Aromatic Carbon atom_par N 3.50 0.160 22.4493 -0.00162 0.0 0.0 0 -1 -1 1 # Non H-bonding Nitrogen atom_par NA 3.50 0.160 22.4493 -0.00162 1.9 5.0 4 -1 -1 1 # Acceptor 1 H-bond Nitrogen atom_par NS 3.50 0.160 22.4493 -0.00162 1.9 5.0 3 -1 -1 1 # Acceptor S Spherical Nitrogen atom_par OA 3.20 0.200 17.1573 -0.00251 1.9 5.0 5 -1 -1 2 # Acceptor 2 H-bonds Oxygen atom_par OS 3.20 0.200 17.1573 -0.00251 1.9 5.0 3 -1 -1 2 # Acceptor S Spherical Oxygen atom_par F 3.09 0.080 15.4480 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Fluorine atom_par Mg 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesium atom_par MG 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesium atom_par P 4.20 0.200 38.7924 -0.00110 0.0 0.0 0 -1 -1 5 # Non H-bonding Phosphorus atom_par SA 4.00 0.200 33.5103 -0.00214 2.5 1.0 5 -1 -1 6 # Acceptor 2 H-bonds Sulphur atom_par S 4.00 0.200 33.5103 -0.00214 0.0 0.0 0 -1 -1 6 # Non H-bonding Sulphur atom_par Cl 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorine atom_par CL 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorine atom_par Ca 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calcium atom_par CA 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calcium atom_par Mn 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganese atom_par MN 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganese atom_par Fe 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iron atom_par FE 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iron atom_par Zn 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zinc atom_par ZN 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zinc atom_par Br 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Bromine atom_par BR 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Bromine atom_par I 4.72 0.550 55.0585 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iodine atom_par Z 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding covalent map atom_par G 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF atom_par GA 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aromatic Carbon # SF atom_par J 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF atom_par Q 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF src/autodock/configure.ac0000444000017400001520000000402512062432542013712 0ustar mpmgl# -*- Autoconf -*- # Process this file with autoconf to produce a configure script. # $Id: configure.ac,v 1.84 2012/12/13 20:06:58 mp Exp $ # for release replace x with appropriate version (4.2.4 was 2010-Jul-7) # release 4.2.5 was 2012-Nov-2 # release 4.2.5.1 was 2012-Dec-13 AC_INIT([autodock], [4.2.5.1], [autodock@scripps.edu]) AC_CONFIG_SRCDIR([analysis.cc]) AM_INIT_AUTOMAKE() #AM_INIT_AUTOMAKE([foreign]) #AM_INIT_AUTOMAKE([-Wall -Werror foreign]) # Checks for programs. AC_PROG_AWK # don't let AC_PROG_CXX force "-g -O2" saved_CXXFLAGS=${CXXFLAGS} AC_PROG_CXX CXXFLAGS=${saved_CXXFLAGS} AC_PROG_INSTALL AC_PROG_RANLIB AC_CANONICAL_HOST # Checks for header files. AC_HEADER_STDC #AC_CHECK_HEADERS([fcntl.h limits.h stdlib.h string.h sys/param.h sys/time.h unistd.h]) # Checks for typedefs, structures, and compiler characteristics. AC_HEADER_STDBOOL AC_C_CONST AC_C_INLINE AC_TYPE_SIZE_T AC_STRUCT_TM # Checks for library functions. AC_FUNC_MALLOC # gethostname does not seem available in WIN32 MinGW so we include a local equiv in mingw_sysconf.h # getpid has a WIN32 equivalent GetProcessId but WIN32 MinGW supplies getpid # fchmod and constants S_IRGRP, S_IROTH not available in WIN32 MinGW so block using (output_state.cc) # setlinebuf not available in WIN32 MinGW so we block using it (setflags.cc) # sysconf not available in WIN32 MinGW so we include a local subset in mingw_sysconf.h # times not available in WIN32 MinGW so we include a local equiv in mingw_sys_times.h # getrusage not available in WIN32 MinGW so we include a local equiv in mingw_getrusage.cc AC_CHECK_FUNCS([gethostname getpid GetProcessId fchmod setlinebuf sysconf times getrusage pow sqrt strncasecmp]) case $host_os in *cygwin* ) CYGWIN=yes;; * ) CYGWIN=no;; esac AM_CONDITIONAL([WANT_BIGSTACK], [test "$CYGWIN" = yes]) # See "automake" manual, version 1.10, section 10.5 (Python) #AM_PATH_PYTHON([2.1],, [:]) #AM_CONDITIONAL([HAVE_PYTHON], [test "$PYTHON" != :]) AC_CONFIG_FILES([Makefile]) AC_OUTPUT src/autodock/AD4.1_compact.dat0000444000017400001520000001641711730410415014337 0ustar mpmgl# $Id: AD4.1_compact.dat,v 1.5 2012/03/15 15:55:57 rhuey Exp $ # # AutoDock # # Copyright (C) 1989-2007, Garrett M. Morris, David S. Goodsell, Ruth Huey, Arthur J. Olson, # All Rights Reserved. # # AutoDock is a Trade Mark of The Scripps Research Institute. # # This program is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 2 # of the License, or (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. # AutoDock Linear Free Energy Model Coefficients and Energetic Parameters # Version 4.1 Compact # $Revision: 1.5 $ # FE_unbound_model is used to specify how the internal energy of the # ligand should be treated when estimating the free energy of binding, # and can be set to one of the following strings: # unbound_same_as_bound, extended, or compact # unbound_same_as_bound -- this assumes the internal energy of the ligand is the # same before and after binding. # extended -- this assumes the internal energy of the ligand is that of an # extended conformation when unbound. # compact -- this assumes the internal energy of the ligand is that of a # compact conformation when unbound. #FE_unbound_model compact # AutoDock 4 free energy coefficients with respect to original (AD2) energetic parameters # This model assumes that the unbound conformation is compact. # See Table 3 in Huey,Morris,Olson&Goodsell (2007) J Comput Chem 28: 1145-1152. # # Free Energy Coefficient # ------ FE_coeff_vdW 0.1641 FE_coeff_hbond 0.0531 FE_coeff_estat 0.1272 FE_coeff_desolv 0.0603 FE_coeff_tors 0.2272 # AutoDock 4 Energy Parameters # - Atomic solvation volumes and parameters # - Unweighted vdW and Unweighted H-bond Well Depths # # - Atom Types # - Rii = sum of vdW radii of two like atoms (in Angstrom) # - epsii = vdW well depth (in Kcal/mol) # - vol = atomic solvation volume (in Angstrom^3) # - solpar = atomic solvation parameter # - Rij_hb = H-bond radius of the heteroatom in contact with a hydrogen (in Angstrom) # - epsij_hb = well depth of H-bond (in Kcal/mol) # - hbond = integer indicating type of H-bonding atom (0=no H-bond) # - rec_index = initialised to -1, but later on holds count of how many of this atom type are in receptor # - map_index = initialised to -1, but later on holds the index of the AutoGrid map # - bond_index = used in AutoDock to detect bonds; see "mdist.h", enum {C,N,O,H,XX,P,S} # # - To obtain the Rij value for non H-bonding atoms, calculate the # arithmetic mean of the Rii values for the two atom types. # Rij = (Rii + Rjj) / 2 # # - To obtain the epsij value for non H-bonding atoms, calculate the # geometric mean of the epsii values for the two atom types. # epsij = sqrt( epsii * epsjj ) # # - Note that the Rij_hb value is non-zero for heteroatoms only, and zero for H atoms; # to obtain the length of an H-bond, look up Rij_hb for the heteroatom only; # this is combined with the Rii value for H in the receptor, in AutoGrid. # For example, the Rij_hb for OA-HD H-bonds will be (1.9 + 1.0) Angstrom, # and the weighted epsij_hb will be 5.0 kcal/mol * FE_coeff_hbond. # # Atom Rii Rij_hb rec_index # Type epsii solpar epsij_hb map_index # vol hbond bond_index # -- ---- ----- ------- -------- --- --- - -- -- -- atom_par H 2.00 0.020 0.0000 0.00051 0.0 0.0 0 -1 -1 3 # Non H-bonding Hydrogen atom_par HD 2.00 0.020 0.0000 0.00051 0.0 0.0 2 -1 -1 3 # Donor 1 H-bond Hydrogen atom_par HS 2.00 0.020 0.0000 0.00051 0.0 0.0 1 -1 -1 3 # Donor S Spherical Hydrogen atom_par C 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding Aliphatic Carbon atom_par A 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Non H-bonding Aromatic Carbon atom_par N 3.50 0.160 22.4493 -0.00162 0.0 0.0 0 -1 -1 1 # Non H-bonding Nitrogen atom_par NA 3.50 0.160 22.4493 -0.00162 1.9 5.0 4 -1 -1 1 # Acceptor 1 H-bond Nitrogen atom_par NS 3.50 0.160 22.4493 -0.00162 1.9 5.0 3 -1 -1 1 # Acceptor S Spherical Nitrogen atom_par OA 3.20 0.200 17.1573 -0.00251 1.9 5.0 5 -1 -1 2 # Acceptor 2 H-bonds Oxygen atom_par OS 3.20 0.200 17.1573 -0.00251 1.9 5.0 3 -1 -1 2 # Acceptor S Spherical Oxygen atom_par F 3.09 0.080 15.4480 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Fluorine atom_par Mg 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesium atom_par MG 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesium atom_par P 4.20 0.200 38.7924 -0.00110 0.0 0.0 0 -1 -1 5 # Non H-bonding Phosphorus atom_par SA 4.00 0.200 33.5103 -0.00214 2.5 1.0 5 -1 -1 6 # Acceptor 2 H-bonds Sulphur atom_par S 4.00 0.200 33.5103 -0.00214 0.0 0.0 0 -1 -1 6 # Non H-bonding Sulphur atom_par Cl 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorine atom_par CL 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorine atom_par Ca 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calcium atom_par CA 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calcium atom_par Mn 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganese atom_par MN 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganese atom_par Fe 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iron atom_par FE 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iron atom_par Zn 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zinc atom_par ZN 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zinc atom_par Br 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Bromine atom_par BR 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Bromine atom_par I 4.72 0.550 55.0585 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iodine atom_par Z 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding covalent map atom_par G 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF atom_par GA 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aromatic Carbon # SF atom_par J 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF atom_par Q 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF src/autodock/eintcal.cc0000444000017400001520000003566312037041161013361 0ustar mpmgl/* $Id: eintcal.cc,v 1.32 2012/10/15 17:05:53 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "eintcal.h" #include "constants.h" #include "distdepdiel.h" #include "stop.h" extern Linear_FE_Model AD4; #ifndef EINTCALPRINT // Calculate internal energy Real eintcal( const NonbondParam * const nonbondlist, const EnergyTables *ptr_ad_energy_tables, const Real tcoord[MAX_ATOMS][SPACE], const int Nnb, int Nnb_array[3], GroupEnergy * group_energy, // sets structure internals unless NULL const Boole B_calcIntElec, const Boole B_include_1_4_interactions, ConstReal scale_1_4, const Real qsp_abs_charge[MAX_ATOMS], const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, // if the receptor has flexibile residues, this will be set to TRUE const int outlev, FILE *logFile ) #else // eintcalPrint [ // Calculate internal energy and print out a detailed report Real eintcalPrint( const NonbondParam * const nonbondlist, const EnergyTables *ptr_ad_energy_tables, const Real tcoord[MAX_ATOMS][SPACE], const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, // sets structure components if not NULL const Boole B_calcIntElec, const Boole B_include_1_4_interactions, ConstReal scale_1_4, const Real qsp_abs_charge[MAX_ATOMS], const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, // if the receptor has flexibile residues, this will be set to TRUE const int natom, const int type[], char const atom_type_name[MAX_MAPS][3], const int outlev, FILE *logFile ) // eintcalPrint ] #endif /* *****************************************************************************/ /* Name: eintcal */ /* Function: Calculate the Internal Energy of the Small Molecule. */ /* Accelerated non-square-rooting, dx,dy,dz version. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /* ____________________________________________________________________________*/ /* Authors: Garrett M. Morris, TSRI */ /* David Goodsell, UCLA */ /* Date: 16/03/94 */ /* ____________________________________________________________________________*/ /* Inputs: nonbondlist, ptr_ad_energy_tables, tcoord, type, Nnb */ /* Returns: total_e_total */ /* Globals: NEINT, MAX_ATOMS, SPACE */ /* ____________________________________________________________________________*/ /* Modification Record */ /* Date Inits Comments */ /* 07/05/92 DSG Original FORTRAN */ /* 15/05/92 GMM Translated into C */ /* 15/05/92 GMM hypotenuse macro */ /* 19/11/93 GMM Accelerated non-square-rooting version. */ /* 16/03/94 GMM Accelerated dx,dy,dz version. */ /* 10/02/04 GMM Reduced NBC from 64.0 to 8.0 */ /* 04/03/05 GMM Added the new internal desolvation term */ /* *****************************************************************************/ { // if r is less than the non-bond-cutoff, // -OR- // If we are computing the unbound conformation then we ignore the non bond cutoff, NBC // if we have defined USE_8A_CUTOFF, then NBC = 8 const double nbc2 = B_use_non_bond_cutoff ? NBC2 : 999 * 999; // strutures for tallying and reporting energy components by atom group static EnergyComponent zero_components; // always all zero static EnergyComponent grouptotal; // component totals for current group (0, 1, or 2) // totals over entire system - all groups double total_e_total=0.0L; // total_e_total = eint #ifdef EINTCALPRINT double total_e_elec=0.0L; double total_e_vdW_Hb=0.0L; double total_e_vdW=0.0L; double total_e_Hb=0.0L; double total_e_desolv=0.0L; double peratom_e_elec[MAX_ATOMS]; double peratom_e_vdW[MAX_ATOMS]; double peratom_e_Hb[MAX_ATOMS]; double peratom_e_desolv[MAX_ATOMS]; for(int a=0;ar_epsilon_fn[index_lt_NDIEL]; e_elec = nonbondlist[inb].q1q2 * r_dielectric; } else e_elec = 0; e_total = e_elec; e_desolv = ptr_ad_energy_tables->sol_fn[index_lt_NDIEL] * nb_desolv; if ( r2 < nbc2 ) { int t1, t2; t1 = nonbondlist[inb].t1; // t1 is a map_index t2 = nonbondlist[inb].t2; // t2 is a map_index int index_lt_NEINT = BoundedNeint(index); // guarantees that index_lt_NEINT is never greater than (NEINT - 1) (scaled NBC, non-bond cutoff) e_vdW_Hb= ptr_ad_energy_tables->e_vdW_Hb[index_lt_NEINT][t2][t1]; #ifdef EINTCALPRINT if( nonbondlist[inb].is_hbond ) e_Hb = e_vdW_Hb; else e_vdW = e_vdW_Hb; #endif if (B_include_1_4_interactions && nonbond_type==4 ) { //| Compute a scaled 1-4 interaction, e_vdW_Hb *= scale_1_4; e_desolv *= scale_1_4; #ifdef EINTCALPRINT e_vdW *= scale_1_4; e_Hb *= scale_1_4; #endif } e_total += e_vdW_Hb + e_desolv; } else e_total += e_desolv; // no NBC-based cutoff for desolvation total_e_total += e_total; #ifdef EINTCALPRINT // eintcalPrint [ total_e_vdW_Hb += e_vdW_Hb; total_e_vdW += e_vdW; total_e_Hb += e_Hb; total_e_desolv += e_desolv; total_e_elec += e_elec; double dielectric = ptr_ad_energy_tables->epsilon_fn[index_lt_NDIEL]; peratom_e_vdW[a1] += e_vdW/2; peratom_e_vdW[a2] += e_vdW/2; peratom_e_Hb[a1] += e_Hb/2; peratom_e_Hb[a2] += e_Hb/2; peratom_e_desolv[a1] += e_desolv/2; peratom_e_desolv[a2] += e_desolv/2; peratom_e_elec[a1] += e_elec/2; peratom_e_elec[a2] += e_elec/2; pr( logFile, " %6d %5d-%-5d %8.4lf %+9.4lf ", (int)(inb+1), (int)(a1+1), (int)(a2+1), (double)sqrt(r2), (double)e_total); if (B_calcIntElec) pr( logFile, " %+9.4lf", (double)e_elec); pr( logFile, " %+9.4lf %+9.4lf %+9.4lf %+9.4lf %d %8.3lf\n", (double)e_vdW, (double) e_Hb, (double)e_desolv, (double)ptr_ad_energy_tables->sol_fn[index_lt_NDIEL], (int)nonbond_type, (double)dielectric); #endif // eintcalPrint ] if(group_energy!=NULL) { grouptotal.total += e_total; grouptotal.elec += e_elec; grouptotal.vdW_Hb += e_vdW_Hb; #ifdef EINTCALPRINT grouptotal.vdW += e_vdW; grouptotal.Hb += e_Hb; #endif grouptotal.desolv += e_desolv; } } // inb -- next non-bond interaction // note: next operations always occur in specified order if(group_energy!=NULL) switch ( nb_group ) { case INTRA_LIGAND: // [0] Intramolecular energy of ligand group_energy->intra_moving_moving_lig = grouptotal; break; case INTER: // [1] intermolecular energy group_energy->inter_moving_moving = grouptotal; break; case INTRA_RECEPTOR: // [2] intramolecular energy of receptor group_energy->intra_moving_moving_rec = grouptotal; break; default: stop("bug: bad group index in eintcal"); } grouptotal = zero_components; } // nb_group -- intra lig, inter, intra rec #ifdef EINTCALPRINT if (B_calcIntElec) { pr( logFile, " ________ ________ ________ ________ ________\n"); pr( logFile, "Total %+9.4lf %+9.4lf %+9.4lf %+9.4lf %+9.4lf\n", total_e_total, total_e_elec, total_e_vdW, total_e_Hb, total_e_desolv); pr( logFile, " ________ ________ ________ ________ ________\n"); pr( logFile, " Total Elec vdW Hb Desolv\n"); } else { pr( logFile, " ________ ________ ________ ________\n"); pr( logFile, "Total %+9.4lf %+9.4lf %+9.4lf %+9.4lf\n", total_e_total, total_e_vdW, total_e_Hb, total_e_desolv); pr( logFile, " ________ ________ ________ ________\n"); pr( logFile, " Total vdW Hb Desolv\n"); } #endif #ifdef EINTCALPRINT pr(logFile, "\n\n\tPer-atom Intramolecular Energy Analysis\n"); pr(logFile, "\t=======================================\n\n"); #define PAH1 "Atom Type Total " #define PAU1 "____ ___ ________ " #define PAH2 " vdW Hb Desolv " #define PAU2 " ________ ________ ________" pr( logFile, "%s", PAH1); if (B_calcIntElec) pr( logFile, " Elec "); pr( logFile, "%s\n", PAH2); pr( logFile, "%s", PAU1); if (B_calcIntElec) pr( logFile, " ________ "); pr( logFile, "%s\n", PAU2); for(int a=0;a /* EOF */ src/autodock/AD4_PARM99.dat0000444000017400001520000001311211705602461013466 0ustar mpmgl# $Id: AD4_PARM99.dat,v 1.4 2012/01/18 17:45:21 rhuey Exp $ # AutoDock AMBER PARM99 Parameters - Version 1.0 # # Van der Waals Radii and Epsilon Well-Depths are from AMBER PARM99 # FE_unbound_model is used to specify how the internal energy of the # ligand should be treated when estimating the free energy of binding, # and can be set to one of the following strings: # unbound_same_as_bound, extended, or compact # unbound_same_as_bound -- this assumes the internal energy of the ligand is the # same before and after binding. # extended -- this assumes the internal energy of the ligand is that of an # extended conformation when unbound. # compact -- this assumes the internal energy of the ligand is that of a # compact conformation when unbound. #FE_unbound_model unbound_same_as_bound # # AutoDock 4 coefficient with respect to original (AD2) parameters # PREVIOUS to 1/2012: #FE_coeff_vdW 0.1560 #FE_coeff_hbond 0.0974 #FE_coeff_estat 0.1465 #FE_coeff_desolv 0.1159 #FE_coeff_tors 0.2744 # AutoDock 4 free energy coefficients with respect to original (AD2) energetic parameters # This model assumes that the bound and unbound conformations are the same. # See Table 3 in Huey,Morris,Olson&Goodsell (2007) J Comput Chem 28: 1145-1152. # # Free Energy Coefficient # ------ FE_coeff_vdW 0.1662 FE_coeff_hbond 0.1209 FE_coeff_estat 0.1406 FE_coeff_desolv 0.1322 FE_coeff_tors 0.2983 # - Unweighted vdW and Unweighted hbond Well Depths # # - To obtain the Rij value for non H-bonding atoms, calculate the # arithmetic mean of the Rii values for the two atom types. # # - To obtain the epsij value for non H-bonding atoms, calculate the # geometric mean of the epsii values for the two atom types. # # - Note that the Rij_hb value is non-zero for heteroatoms only, and zero for H atoms; # to obtain the Rij_hb for an H-bond, look up for the heteroatom only; # do not combine Rij_hb values between heteroatoms and hydrogens; # Similarly, for epsij_hb values. # # For example, the Rij_hb for OA-HD H-bonds will be 1.9 Angstrom, # and epsij_hb will be 5.0 kcal/mol . # # Rii Rij_hb rec_index # Atom epsii solpar epsij_hb map_index # Type vol hbond bond_index # -- ---- ----- ----- -------- --- --- - -- -- -- atom_par H 1.20 0.016 0.90 0.00051 0.0 0.0 0 -1 -1 3 # Non H-bonding atom_par HD 1.20 0.016 0.90 0.00051 0.0 0.0 2 -1 -1 3 # Donor 1 H-bond atom_par HS 1.20 0.016 0.90 0.00051 0.0 0.0 1 -1 -1 3 # Donor S Spherical atom_par C 3.81 0.086 29.10 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding atom_par A 3.81 0.086 29.10 -0.00052 0.0 0.0 0 -1 -1 0 # Non H-bonding atom_par N 3.65 0.170 25.42 -0.00162 0.0 0.0 0 -1 -1 1 # Non H-bonding atom_par NA 3.65 0.170 25.42 -0.00162 1.9 5.0 4 -1 -1 1 # Acceptor 1 H-bond atom_par NS 3.65 0.170 25.42 -0.00162 1.9 5.0 3 -1 -1 1 # Acceptor S Spherical atom_par OA 3.32 0.210 19.20 -0.00251 1.9 5.0 3 -1 -1 2 # Acceptor 2 H-bonds atom_par OS 3.32 0.210 19.20 -0.00251 1.9 5.0 3 -1 -1 2 # Acceptor S Spherical atom_par F 3.50 0.061 22.45 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-binding atom_par Na 3.73 0.00277 27.30 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par NA 3.73 0.00277 27.30 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par Mg 1.59 0.895 2.09 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par MG 1.59 0.895 2.09 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par P 4.20 0.200 38.79 -0.00110 0.0 0.0 0 -1 -1 5 # Non H-bonding atom_par SA 4.00 0.250 33.51 -0.00214 2.5 1.0 5 -1 -1 6 # Acceptor 2 H-bonds atom_par S 4.00 0.250 33.51 -0.00214 0.0 0.0 0 -1 -1 6 # Non H-bonding atom_par Cl 3.90 0.265 30.96 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-binding atom_par CL 3.90 0.265 30.96 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-binding atom_par K 5.31 0.00033 78.66 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par Ca 3.43 0.4598 21.06 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par CA 3.43 0.4598 21.06 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par Zn 2.22 0.0125 5.58 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par ZN 2.22 0.0125 5.58 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par Br 4.44 0.320 45.83 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par BR 4.44 0.320 45.83 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par Rb 5.91 0.00017 108.19 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par RB 5.91 0.00017 108.19 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding atom_par I 4.72 0.400 54.36 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-binding atom_par Cs 6.79 0.00008 163.91 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-binding atom_par G 4.00 0.086 29.10 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF atom_par GA 4.00 0.086 29.10 -0.00052 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aromatic Carbon # SF atom_par J 4.00 0.086 29.10 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF atom_par Q 4.00 0.086 29.10 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF src/autodock/eintcalPrint.h0000444000017400001520000000337712013325601014233 0ustar mpmgl/* $Id: eintcalPrint.h,v 1.19 2012/08/17 02:25:05 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _EINTCALPRINT #define _EINTCALPRINT Real eintcalPrint( const NonbondParam * const nonbondlist, const EnergyTables *ad_energy_tables, const Real tcoord[MAX_ATOMS][SPACE], const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const Boole B_calcIntElec, const Boole B_include_1_4_interactions, ConstReal scale_1_4, const Real qsp_abs_charge[MAX_ATOMS], const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, // if the receptor has flexibile residues, this will be set to TRUE int natom, const int type[], char const atom_type_name[MAX_MAPS][3], const int outlev, FILE *logFile); #endif /* EOF */ src/autodock/AD4_parameters.dat0000444000017400001520000001617711162541466014732 0ustar mpmgl# $Id: AD4_parameters.dat,v 1.18 2009/03/25 23:50:14 rhuey Exp $ # # AutoDock # # Copyright (C) 1989-2007, Garrett M. Morris, David S. Goodsell, Ruth Huey, Arthur J. Olson, # All Rights Reserved. # # AutoDock is a Trade Mark of The Scripps Research Institute. # # This program is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 2 # of the License, or (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. # AutoDock Linear Free Energy Model Coefficients and Energetic Parameters # Version 1.0 # $Revision: 1.18 $ # FE_unbound_model is used to specify how the internal energy of the # ligand should be treated when estimating the free energy of binding, # and can be set to one of the following strings: # unbound_same_as_bound, extended, or compact # unbound_same_as_bound -- this assumes the internal energy of the ligand is the # same before and after binding. # extended -- this assumes the internal energy of the ligand is that of an # extended conformation when unbound. # compact -- this assumes the internal energy of the ligand is that of a # compact conformation when unbound. #FE_unbound_model extended # AutoDock 4 free energy coefficients with respect to original (AD2) energetic parameters # # Free Energy Coefficient # ------ FE_coeff_vdW 0.1560 FE_coeff_hbond 0.0974 FE_coeff_estat 0.1465 FE_coeff_desolv 0.1159 FE_coeff_tors 0.2744 # AutoDock 4 Energy Parameters # - Atomic solvation volumes and parameters # - Unweighted vdW and Unweighted H-bond Well Depths # # - Atom Types # - Rii = sum of vdW radii of two like atoms (in Angstrom) # - epsii = vdW well depth (in Kcal/mol) # - vol = atomic solvation volume (in Angstrom^3) # - solpar = atomic solvation parameter # - Rij_hb = H-bond radius of the heteroatom in contact with a hydrogen (in Angstrom) # - epsij_hb = well depth of H-bond (in Kcal/mol) # - hbond = integer indicating type of H-bonding atom (0=no H-bond) # - rec_index = initialised to -1, but later on holds count of how many of this atom type are in receptor # - map_index = initialised to -1, but later on holds the index of the AutoGrid map # - bond_index = used in AutoDock to detect bonds; see "mdist.h", enum {C,N,O,H,XX,P,S} # # - To obtain the Rij value for non H-bonding atoms, calculate the # arithmetic mean of the Rii values for the two atom types. # Rij = (Rii + Rjj) / 2 # # - To obtain the epsij value for non H-bonding atoms, calculate the # geometric mean of the epsii values for the two atom types. # epsij = sqrt( epsii * epsjj ) # # - Note that the Rij_hb value is non-zero for heteroatoms only, and zero for H atoms; # to obtain the length of an H-bond, look up Rij_hb for the heteroatom only; # this is combined with the Rii value for H in the receptor, in AutoGrid. # For example, the Rij_hb for OA-HD H-bonds will be (1.9 + 1.0) Angstrom, # and the weighted epsij_hb will be 5.0 kcal/mol * FE_coeff_hbond. # # Atom Rii Rij_hb rec_index # Type epsii solpar epsij_hb map_index # vol hbond bond_index # -- ---- ----- ------- -------- --- --- - -- -- -- atom_par H 2.00 0.020 0.0000 0.00051 0.0 0.0 0 -1 -1 3 # Non H-bonding Hydrogen atom_par HD 2.00 0.020 0.0000 0.00051 0.0 0.0 2 -1 -1 3 # Donor 1 H-bond Hydrogen atom_par HS 2.00 0.020 0.0000 0.00051 0.0 0.0 1 -1 -1 3 # Donor S Spherical Hydrogen atom_par C 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding Aliphatic Carbon atom_par A 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Non H-bonding Aromatic Carbon atom_par N 3.50 0.160 22.4493 -0.00162 0.0 0.0 0 -1 -1 1 # Non H-bonding Nitrogen atom_par NA 3.50 0.160 22.4493 -0.00162 1.9 5.0 4 -1 -1 1 # Acceptor 1 H-bond Nitrogen atom_par NS 3.50 0.160 22.4493 -0.00162 1.9 5.0 3 -1 -1 1 # Acceptor S Spherical Nitrogen atom_par OA 3.20 0.200 17.1573 -0.00251 1.9 5.0 5 -1 -1 2 # Acceptor 2 H-bonds Oxygen atom_par OS 3.20 0.200 17.1573 -0.00251 1.9 5.0 3 -1 -1 2 # Acceptor S Spherical Oxygen atom_par F 3.09 0.080 15.4480 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Fluorine atom_par Mg 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesium atom_par MG 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesium atom_par P 4.20 0.200 38.7924 -0.00110 0.0 0.0 0 -1 -1 5 # Non H-bonding Phosphorus atom_par SA 4.00 0.200 33.5103 -0.00214 2.5 1.0 5 -1 -1 6 # Acceptor 2 H-bonds Sulphur atom_par S 4.00 0.200 33.5103 -0.00214 0.0 0.0 0 -1 -1 6 # Non H-bonding Sulphur atom_par Cl 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorine atom_par CL 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorine atom_par Ca 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calcium atom_par CA 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calcium atom_par Mn 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganese atom_par MN 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganese atom_par Fe 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iron atom_par FE 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iron atom_par Zn 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zinc atom_par ZN 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zinc atom_par Br 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Bromine atom_par BR 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Bromine atom_par I 4.72 0.550 55.0585 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iodine atom_par Z 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding covalent map atom_par G 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF atom_par GA 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aromatic Carbon # SF atom_par J 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF atom_par Q 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Ring closure Glue Aliphatic Carbon # SF src/autodock/nonbonds.h0000444000017400001520000000417211712371017013420 0ustar mpmgl/* $Id: nonbonds.h,v 1.12 2012/02/02 02:16:47 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef NONBONDS #define NONBONDS #include "constants.h" int nonbonds( const Real crdpdb[MAX_ATOMS][SPACE], /* not const */ int nbmatrix[MAX_ATOMS][MAX_ATOMS], const int natom, const int bond_index[MAX_ATOMS], const int B_include_1_4_interactions, const int nbonds[MAX_ATOMS], // per atom const int bonded[MAX_ATOMS][MAX_NBONDS], const int debug, const int outlev, FILE *logFile); #endif #ifndef GETBONDS #define GETBONDS #include "constants.h" int getbonds(const Real crdpdb[MAX_ATOMS][SPACE], const int from_atom, const int to_atom, const int bond_index[MAX_ATOMS], /* not const */ int nbonds[MAX_ATOMS], // per atom /* not const */ int bonded[MAX_ATOMS][MAX_NBONDS], const int debug, const int outlev, FILE *logFile); #endif #ifndef PRINTBONDS #define PRINTBONDS #include "constants.h" void printbonds(const int natom, const int nbonds[MAX_ATOMS], const int bonded[MAX_ATOMS][MAX_NBONDS], const char *message, const int B_print_all_bonds, const int outlev, FILE *logFile); #endif #ifndef PRINT14 #define PRINT14 #include "constants.h" #include void print_1_4_message(Boole B_include_1_4_interactions, Real scale_1_4, const int outlev, FILE *logFile); #endif src/autodock/AUTHORS0000444000017400001520000000044111712615741012477 0ustar mpmglGarrett M. Morris, TSRI Ruth Huey, TSRI Michael E. Pique, TSRI William E. Hart, Sandia National Labs R. Scott Halliday, Hewlett Packard William Lindstrom, TSRI Max Chang, TSRI Alexander Gillet, TSRI Stefano Forli, TSRI Richard K. Belew, UCSD David S. Goodsell, TSRI Arthur J. Olson, TSRI src/autodock/openfile.cc0000444000017400001520000000630511714306742013544 0ustar mpmgl/* $Id: openfile.cc,v 1.9 2012/02/07 20:47:30 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /* $Id: openfile.cc,v 1.9 2012/02/07 20:47:30 mp Exp $ */ #ifdef HAVE_CONFIG_H #include #endif /* openfile.cc */ #include #include /* the BOINC API header file */ #ifdef BOINC #include "diagnostics.h" #include "boinc_api.h" #include "filesys.h" // boinc_fopen(), etc... */ #endif #include "openfile.h" #include "stop.h" extern char *programname; extern FILE *logFile; /*----------------------------------------------------------------------------*/ /* fopen rewrite to either use BOINC api or normal system call */ FILE *ad_fopen(const char *const path, const char *const mode) { FILE *filep; #ifdef BOINC char resolved_name[512]; const int rc = boinc_resolve_filename(path, resolved_name, sizeof(resolved_name)); if (rc){ fprintf(stderr, "BOINC_ERROR: cannot open filename.%s\n",path); boinc_finish(rc); /* back to BOINC core */ } // Then open the file with boinc_fopen() not just fopen() filep = boinc_fopen(resolved_name, mode); #else filep = fopen(path,mode); #endif return filep; } /*----------------------------------------------------------------------------*/ int openfile( const char *const filename, const char mode[], FILE **const fp ) { if ( (*fp = ad_fopen(filename, mode)) == NULL ) { fprintf(stderr, "\n%s: I'm sorry; I can't find or open \"%s\"\n", programname, filename); fprintf(logFile,"\n%s: I'm sorry; I can't find or open \"%s\"\n", programname, filename); return( FALSE ); } return( TRUE ); } /*----------------------------------------------------------------------------*/ int openFile( const char *const filename, const char mode[], FILE **const fp, const Clock& start, const struct tms& tms_start, const Boole mayExit) { Clock jobEnd; struct tms tms_jobEnd; if ( (*fp = ad_fopen(filename, mode)) == NULL ) { char error_message[400]; sprintf(error_message, "%s: I'm sorry; I can't find or open \"%s\"\n", programname, filename); jobEnd = times( &tms_jobEnd ); timesys( jobEnd - start, &tms_start, &tms_jobEnd ); pr_2x( logFile, stderr, error_message ); if (mayExit) { stop(error_message); // exits } else { return( FALSE ); } } return( TRUE ); } /*----------------------------------------------------------------------------*/ src/autodock/COPYING0000444000017400001520000004311010614310713012451 0ustar mpmgl GNU GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc. 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. Preamble The licenses for most software are designed to take away your freedom to share and change it. By contrast, the GNU General Public License is intended to guarantee your freedom to share and change free software--to make sure the software is free for all its users. This General Public License applies to most of the Free Software Foundation's software and to any other program whose authors commit to using it. (Some other Free Software Foundation software is covered by the GNU Library General Public License instead.) You can apply it to your programs, too. When we speak of free software, we are referring to freedom, not price. Our General Public Licenses are designed to make sure that you have the freedom to distribute copies of free software (and charge for this service if you wish), that you receive source code or can get it if you want it, that you can change the software or use pieces of it in new free programs; and that you know you can do these things. To protect your rights, we need to make restrictions that forbid anyone to deny you these rights or to ask you to surrender the rights. These restrictions translate to certain responsibilities for you if you distribute copies of the software, or if you modify it. For example, if you distribute copies of such a program, whether gratis or for a fee, you must give the recipients all the rights that you have. You must make sure that they, too, receive or can get the source code. And you must show them these terms so they know their rights. We protect your rights with two steps: (1) copyright the software, and (2) offer you this license which gives you legal permission to copy, distribute and/or modify the software. Also, for each author's protection and ours, we want to make certain that everyone understands that there is no warranty for this free software. If the software is modified by someone else and passed on, we want its recipients to know that what they have is not the original, so that any problems introduced by others will not reflect on the original authors' reputations. Finally, any free program is threatened constantly by software patents. We wish to avoid the danger that redistributors of a free program will individually obtain patent licenses, in effect making the program proprietary. To prevent this, we have made it clear that any patent must be licensed for everyone's free use or not licensed at all. The precise terms and conditions for copying, distribution and modification follow. GNU GENERAL PUBLIC LICENSE TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION 0. This License applies to any program or other work which contains a notice placed by the copyright holder saying it may be distributed under the terms of this General Public License. The "Program", below, refers to any such program or work, and a "work based on the Program" means either the Program or any derivative work under copyright law: that is to say, a work containing the Program or a portion of it, either verbatim or with modifications and/or translated into another language. (Hereinafter, translation is included without limitation in the term "modification".) Each licensee is addressed as "you". Activities other than copying, distribution and modification are not covered by this License; they are outside its scope. The act of running the Program is not restricted, and the output from the Program is covered only if its contents constitute a work based on the Program (independent of having been made by running the Program). Whether that is true depends on what the Program does. 1. You may copy and distribute verbatim copies of the Program's source code as you receive it, in any medium, provided that you conspicuously and appropriately publish on each copy an appropriate copyright notice and disclaimer of warranty; keep intact all the notices that refer to this License and to the absence of any warranty; and give any other recipients of the Program a copy of this License along with the Program. You may charge a fee for the physical act of transferring a copy, and you may at your option offer warranty protection in exchange for a fee. 2. You may modify your copy or copies of the Program or any portion of it, thus forming a work based on the Program, and copy and distribute such modifications or work under the terms of Section 1 above, provided that you also meet all of these conditions: a) You must cause the modified files to carry prominent notices stating that you changed the files and the date of any change. b) You must cause any work that you distribute or publish, that in whole or in part contains or is derived from the Program or any part thereof, to be licensed as a whole at no charge to all third parties under the terms of this License. c) If the modified program normally reads commands interactively when run, you must cause it, when started running for such interactive use in the most ordinary way, to print or display an announcement including an appropriate copyright notice and a notice that there is no warranty (or else, saying that you provide a warranty) and that users may redistribute the program under these conditions, and telling the user how to view a copy of this License. (Exception: if the Program itself is interactive but does not normally print such an announcement, your work based on the Program is not required to print an announcement.) These requirements apply to the modified work as a whole. If identifiable sections of that work are not derived from the Program, and can be reasonably considered independent and separate works in themselves, then this License, and its terms, do not apply to those sections when you distribute them as separate works. But when you distribute the same sections as part of a whole which is a work based on the Program, the distribution of the whole must be on the terms of this License, whose permissions for other licensees extend to the entire whole, and thus to each and every part regardless of who wrote it. Thus, it is not the intent of this section to claim rights or contest your rights to work written entirely by you; rather, the intent is to exercise the right to control the distribution of derivative or collective works based on the Program. In addition, mere aggregation of another work not based on the Program with the Program (or with a work based on the Program) on a volume of a storage or distribution medium does not bring the other work under the scope of this License. 3. You may copy and distribute the Program (or a work based on it, under Section 2) in object code or executable form under the terms of Sections 1 and 2 above provided that you also do one of the following: a) Accompany it with the complete corresponding machine-readable source code, which must be distributed under the terms of Sections 1 and 2 above on a medium customarily used for software interchange; or, b) Accompany it with a written offer, valid for at least three years, to give any third party, for a charge no more than your cost of physically performing source distribution, a complete machine-readable copy of the corresponding source code, to be distributed under the terms of Sections 1 and 2 above on a medium customarily used for software interchange; or, c) Accompany it with the information you received as to the offer to distribute corresponding source code. (This alternative is allowed only for noncommercial distribution and only if you received the program in object code or executable form with such an offer, in accord with Subsection b above.) The source code for a work means the preferred form of the work for making modifications to it. For an executable work, complete source code means all the source code for all modules it contains, plus any associated interface definition files, plus the scripts used to control compilation and installation of the executable. However, as a special exception, the source code distributed need not include anything that is normally distributed (in either source or binary form) with the major components (compiler, kernel, and so on) of the operating system on which the executable runs, unless that component itself accompanies the executable. If distribution of executable or object code is made by offering access to copy from a designated place, then offering equivalent access to copy the source code from the same place counts as distribution of the source code, even though third parties are not compelled to copy the source along with the object code. 4. You may not copy, modify, sublicense, or distribute the Program except as expressly provided under this License. Any attempt otherwise to copy, modify, sublicense or distribute the Program is void, and will automatically terminate your rights under this License. However, parties who have received copies, or rights, from you under this License will not have their licenses terminated so long as such parties remain in full compliance. 5. You are not required to accept this License, since you have not signed it. However, nothing else grants you permission to modify or distribute the Program or its derivative works. These actions are prohibited by law if you do not accept this License. Therefore, by modifying or distributing the Program (or any work based on the Program), you indicate your acceptance of this License to do so, and all its terms and conditions for copying, distributing or modifying the Program or works based on it. 6. Each time you redistribute the Program (or any work based on the Program), the recipient automatically receives a license from the original licensor to copy, distribute or modify the Program subject to these terms and conditions. You may not impose any further restrictions on the recipients' exercise of the rights granted herein. You are not responsible for enforcing compliance by third parties to this License. 7. If, as a consequence of a court judgment or allegation of patent infringement or for any other reason (not limited to patent issues), conditions are imposed on you (whether by court order, agreement or otherwise) that contradict the conditions of this License, they do not excuse you from the conditions of this License. If you cannot distribute so as to satisfy simultaneously your obligations under this License and any other pertinent obligations, then as a consequence you may not distribute the Program at all. For example, if a patent license would not permit royalty-free redistribution of the Program by all those who receive copies directly or indirectly through you, then the only way you could satisfy both it and this License would be to refrain entirely from distribution of the Program. If any portion of this section is held invalid or unenforceable under any particular circumstance, the balance of the section is intended to apply and the section as a whole is intended to apply in other circumstances. It is not the purpose of this section to induce you to infringe any patents or other property right claims or to contest validity of any such claims; this section has the sole purpose of protecting the integrity of the free software distribution system, which is implemented by public license practices. Many people have made generous contributions to the wide range of software distributed through that system in reliance on consistent application of that system; it is up to the author/donor to decide if he or she is willing to distribute software through any other system and a licensee cannot impose that choice. This section is intended to make thoroughly clear what is believed to be a consequence of the rest of this License. 8. If the distribution and/or use of the Program is restricted in certain countries either by patents or by copyrighted interfaces, the original copyright holder who places the Program under this License may add an explicit geographical distribution limitation excluding those countries, so that distribution is permitted only in or among countries not thus excluded. In such case, this License incorporates the limitation as if written in the body of this License. 9. The Free Software Foundation may publish revised and/or new versions of the General Public License from time to time. Such new versions will be similar in spirit to the present version, but may differ in detail to address new problems or concerns. Each version is given a distinguishing version number. If the Program specifies a version number of this License which applies to it and "any later version", you have the option of following the terms and conditions either of that version or of any later version published by the Free Software Foundation. If the Program does not specify a version number of this License, you may choose any version ever published by the Free Software Foundation. 10. If you wish to incorporate parts of the Program into other free programs whose distribution conditions are different, write to the author to ask for permission. For software which is copyrighted by the Free Software Foundation, write to the Free Software Foundation; we sometimes make exceptions for this. Our decision will be guided by the two goals of preserving the free status of all derivatives of our free software and of promoting the sharing and reuse of software generally. NO WARRANTY 11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION. 12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. END OF TERMS AND CONDITIONS How to Apply These Terms to Your New Programs If you develop a new program, and you want it to be of the greatest possible use to the public, the best way to achieve this is to make it free software which everyone can redistribute and change under these terms. To do so, attach the following notices to the program. It is safest to attach them to the start of each source file to most effectively convey the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. Copyright (C) This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Also add information on how to contact you by electronic and paper mail. If the program is interactive, make it output a short notice like this when it starts in an interactive mode: Gnomovision version 69, Copyright (C) year name of author Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. This is free software, and you are welcome to redistribute it under certain conditions; type `show c' for details. The hypothetical commands `show w' and `show c' should show the appropriate parts of the General Public License. Of course, the commands you use may be called something other than `show w' and `show c'; they could even be mouse-clicks or menu items--whatever suits your program. You should also get your employer (if you work as a programmer) or your school, if any, to sign a "copyright disclaimer" for the program, if necessary. Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the program `Gnomovision' (which makes passes at compilers) written by James Hacker. , 1 April 1989 Ty Coon, President of Vice This General Public License does not permit incorporating your program into proprietary programs. If your program is a subroutine library, you may consider it more useful to permit linking proprietary applications with the library. If this is what you want to do, use the GNU Library General Public License instead of this License. src/autodock/energy.h0000444000017400001520000000173111201134764013066 0ustar mpmgl/* $Id: energy.h,v 1.3 2009/05/08 23:02:12 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #define BIG_ENERGY 1.0E8 /* Very large energy for molecules outside grid */ src/autodock/ChangeLog0000444000017400001520000000013010614310713013163 0ustar mpmgl2007-04-26 Garrett M. Morris * Initial release under Gnu GPL src/autodock/openfile.h0000444000017400001520000000301311743414453013400 0ustar mpmgl/* $Id: openfile.h,v 1.8 2012/04/18 01:30:19 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef OPENFILE #define OPENFILE #include "constants.h" #include /*time_t time(time_t *tloc); */ #include /*time_t time(time_t *tloc); */ #include "timesys.h" #include "print_2x.h" int openfile( const char *const filename, const char mode[], FILE **const fp ); int openFile( const char *const filename, const char mode[], FILE **const fp, const Clock& start, const struct tms& tms_start, const Boole mayExit); FILE *ad_fopen(const char *const path, const char *const mode); #endif src/autodock/INSTALL0000444000017400001520000002245112044510735012461 0ustar mpmglInstallation Instructions ************************* Copyright (C) 1994, 1995, 1996, 1999, 2000, 2001, 2002, 2004, 2005, 2006 Free Software Foundation, Inc. This file is free documentation; the Free Software Foundation gives unlimited permission to copy, distribute and modify it. Basic Installation ================== Briefly, the shell commands `./configure; make; make install' should configure, build, and install this package. The following more-detailed instructions are generic; see the `README' file for instructions specific to this package. The `configure' shell script attempts to guess correct values for various system-dependent variables used during compilation. It uses those values to create a `Makefile' in each directory of the package. It may also create one or more `.h' files containing system-dependent definitions. Finally, it creates a shell script `config.status' that you can run in the future to recreate the current configuration, and a file `config.log' containing compiler output (useful mainly for debugging `configure'). It can also use an optional file (typically called `config.cache' and enabled with `--cache-file=config.cache' or simply `-C') that saves the results of its tests to speed up reconfiguring. Caching is disabled by default to prevent problems with accidental use of stale cache files. If you need to do unusual things to compile the package, please try to figure out how `configure' could check whether to do them, and mail diffs or instructions to the address given in the `README' so they can be considered for the next release. If you are using the cache, and at some point `config.cache' contains results you don't want to keep, you may remove or edit it. The file `configure.ac' (or `configure.in') is used to create `configure' by a program called `autoconf'. You need `configure.ac' if you want to change it or regenerate `configure' using a newer version of `autoconf'. The simplest way to compile this package is: 1. `cd' to the directory containing the package's source code and make a directory for your computer type and OS: eg mkdir i86Linux2 cd i86Linux2 `../configure' to configure the package for your system. Running `configure' might take a while. While running, it prints some messages telling which features it is checking for. 2. Type `make' to compile the package. 3. Optionally, type `make check' to run any self-tests that come with the package. 4. Type `make install' to install the programs and any data files and documentation. 5. You can remove the program binaries and object files from the source code directory by typing `make clean'. To also remove the files that `configure' created (so you can compile the package for a different kind of computer), type `make distclean'. There is also a `make maintainer-clean' target, but that is intended mainly for the package's developers. If you use it, you may have to get all sorts of other programs in order to regenerate files that came with the distribution. Compilers and Options ===================== Some systems require unusual options for compilation or linking that the `configure' script does not know about. Run `./configure --help' for details on some of the pertinent environment variables. You can give `configure' initial values for configuration parameters by setting variables in the command line or in the environment. Here is an example: ./configure CC=c99 CFLAGS=-g LIBS=-lposix *Note Defining Variables::, for more details. Compiling For Multiple Architectures ==================================== You can compile the package for more than one kind of computer at the same time, by placing the object files for each architecture in their own directory. To do this, you can use GNU `make'. `cd' to the directory where you want the object files and executables to go and run the `configure' script. `configure' automatically checks for the source code in the directory that `configure' is in and in `..'. With a non-GNU `make', it is safer to compile the package for one architecture at a time in the source code directory. After you have installed the package for one architecture, use `make distclean' before reconfiguring for another architecture. Installation Names ================== By default, `make install' installs the package's commands under `/usr/local/bin', include files under `/usr/local/include', etc. You can specify an installation prefix other than `/usr/local' by giving `configure' the option `--prefix=PREFIX'. You can specify separate installation prefixes for architecture-specific files and architecture-independent files. If you pass the option `--exec-prefix=PREFIX' to `configure', the package uses PREFIX as the prefix for installing programs and libraries. Documentation and other data files still use the regular prefix. In addition, if you use an unusual directory layout you can give options like `--bindir=DIR' to specify different values for particular kinds of files. Run `configure --help' for a list of the directories you can set and what kinds of files go in them. If the package supports it, you can cause programs to be installed with an extra prefix or suffix on their names by giving `configure' the option `--program-prefix=PREFIX' or `--program-suffix=SUFFIX'. Optional Features ================= Some packages pay attention to `--enable-FEATURE' options to `configure', where FEATURE indicates an optional part of the package. They may also pay attention to `--with-PACKAGE' options, where PACKAGE is something like `gnu-as' or `x' (for the X Window System). The `README' should mention any `--enable-' and `--with-' options that the package recognizes. For packages that use the X Window System, `configure' can usually find the X include and library files automatically, but if it doesn't, you can use the `configure' options `--x-includes=DIR' and `--x-libraries=DIR' to specify their locations. Specifying the System Type ========================== There may be some features `configure' cannot figure out automatically, but needs to determine by the type of machine the package will run on. Usually, assuming the package is built to be run on the _same_ architectures, `configure' can figure that out, but if it prints a message saying it cannot guess the machine type, give it the `--build=TYPE' option. TYPE can either be a short name for the system type, such as `sun4', or a canonical name which has the form: CPU-COMPANY-SYSTEM where SYSTEM can have one of these forms: OS KERNEL-OS See the file `config.sub' for the possible values of each field. If `config.sub' isn't included in this package, then this package doesn't need to know the machine type. If you are _building_ compiler tools for cross-compiling, you should use the option `--target=TYPE' to select the type of system they will produce code for. If you want to _use_ a cross compiler, that generates code for a platform different from the build platform, you should specify the "host" platform (i.e., that on which the generated programs will eventually be run) with `--host=TYPE'. Sharing Defaults ================ If you want to set default values for `configure' scripts to share, you can create a site shell script called `config.site' that gives default values for variables like `CC', `cache_file', and `prefix'. `configure' looks for `PREFIX/share/config.site' if it exists, then `PREFIX/etc/config.site' if it exists. Or, you can set the `CONFIG_SITE' environment variable to the location of the site script. A warning: not all `configure' scripts look for a site script. Defining Variables ================== Variables not defined in a site shell script can be set in the environment passed to `configure'. However, some packages may run configure again during the build, and the customized values of these variables may be lost. In order to avoid this problem, you should set them in the `configure' command line, using `VAR=value'. For example: ./configure CC=/usr/local2/bin/gcc causes the specified `gcc' to be used as the C compiler (unless it is overridden in the site shell script). Unfortunately, this technique does not work for `CONFIG_SHELL' due to an Autoconf bug. Until the bug is fixed you can use this workaround: CONFIG_SHELL=/bin/bash /bin/bash ./configure CONFIG_SHELL=/bin/bash `configure' Invocation ====================== `configure' recognizes the following options to control how it operates. `--help' `-h' Print a summary of the options to `configure', and exit. `--version' `-V' Print the version of Autoconf used to generate the `configure' script, and exit. `--cache-file=FILE' Enable the cache: use and save the results of the tests in FILE, traditionally `config.cache'. FILE defaults to `/dev/null' to disable caching. `--config-cache' `-C' Alias for `--cache-file=config.cache'. `--quiet' `--silent' `-q' Do not print messages saying which checks are being made. To suppress all normal output, redirect it to `/dev/null' (any error messages will still be shown). `--srcdir=DIR' Look for the package's source code in directory DIR. Usually `configure' can determine that directory automatically. `configure' also accepts some other, not widely useful, options. Run `configure --help' for more details. src/autodock/eval.cc0000444000017400001520000002357512062454601012675 0ustar mpmgl/* $Id: eval.cc,v 1.38 2012/12/13 22:41:05 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif /******************************************************************** These are the functions associated with the evaluation object. rsh 9/95 ********************************************************************/ #include #include "eval.h" #include "stateLibrary.h" #include "assert.h" #include #include #ifdef sgi #include #endif #ifdef sun #include #endif /* The chromosome is assumed to have a layout like this - | x | y | z | qx | qy | qz | qw | tor1 | ... | tor N | where: x is the x translation y is the y translation z is the z translation qx, qy, qz, qw are the components of a 4D-normalized quaternion tor 1, ..., tor N are the ntor torsion angles */ void make_state_from_rep(const Representation *const *const rep, /* not const */ State *const stateNow, const int outlev, FILE *logFile) /* not a member function */ /* This routine modifies the various components of stateNow to correspond to the chromosome. */ { register int i; #ifdef DEBUG (void)fprintf(logFile, "eval.cc/make_state_from_rep(Representation **rep, State *stateNow)\n"); #endif /* DEBUG */ // Do the translations assert( !ISNAN( rep[0]->gene(0).real ) ); stateNow->T.x = rep[0]->gene(0).real; assert( !ISNAN( rep[1]->gene(0).real ) ); stateNow->T.y = rep[1]->gene(0).real; assert( !ISNAN( rep[2]->gene(0).real ) ); stateNow->T.z = rep[2]->gene(0).real; // Set up the quaternion assert( !ISNAN( rep[3]->gene(0).real ) ); stateNow->Q.x = rep[3]->gene(0).real; assert( !ISNAN( rep[3]->gene(1).real ) ); stateNow->Q.y = rep[3]->gene(1).real; assert( !ISNAN( rep[3]->gene(2).real ) ); stateNow->Q.z = rep[3]->gene(2).real; assert( !ISNAN( rep[3]->gene(3).real ) ); stateNow->Q.w = rep[3]->gene(3).real; // Copy the angles for (i=0; intor; i++) { assert( !ISNAN( rep[4]->gene(i).real ) ); stateNow->tor[i] = rep[4]->gene(i).real; } } double Eval::operator()(const Representation *const *const rep) { make_state_from_rep(rep, &stateNow, outlev, logFile); return eval(); } double Eval::operator()(const Representation *const *const rep, const int term) { make_state_from_rep(rep, &stateNow, outlev, logFile); return eval(term); } double Eval::eval() { #ifdef DEBUG (void) fprintf(logFile,"eval.cc eval() calling eval(3)\n"); #endif /* DEBUG */ return eval(3); // default is total energy } double Eval::eval(const int term) // Use this method, eval(int term), to compute just one particular term of the total energy // // we define term=0 as total energy // term=1 as total non-bonded energy, i.e. vdW+Hb+desolv // term=2 as total electrostatic energy // term=3 as total energy if invoked by eval() { register int i; int B_outside = 0; int I_tor = 0; int indx = 0; double energy = 0.0L; double retval = 0.0L; EnergyComponent totalE; // total energy components #ifdef DEBUG (void)fprintf(logFile,"eval.cc/double Eval::eval(int term=%d)\n", term); #endif /* DEBUG */ #ifdef DEBUG if (is_out_grid_info(stateNow.T.x, stateNow.T.y, stateNow.T.z)) { (void)fprintf(logFile,"eval.cc/stateNow.T is outside grid!\n"); } #endif /* DEBUG */ #ifdef DEBUG (void)fprintf(logFile,"eval.cc/eval(int term) Converting state to coordinates...\n"); printState( logFile, stateNow, 2 ); #endif /* DEBUG */ // Ligand could be inside or could still be outside, check all the atoms... // cnv_state_to_coords(stateNow, vt, tlist, stateNow.ntor, crdreo, crd, natom); cnv_state_to_coords(stateNow, vt, tlist, stateNow.ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); #ifdef DEBUG (void)fprintf(logFile,"eval.cc/Checking to see if all coordinates are inside grid...\n"); #endif /* DEBUG */ // Check to see if crd is valid for (i=0; (iT.x = rep[0]; now->T.y = rep[1]; now->T.z = rep[2]; // Set up the quaternion now->Q.x = rep[3]; now->Q.y = rep[4]; now->Q.z = rep[5]; now->Q.w = rep[6]; // Copy the angles now->ntor = n - 7; for (int i=0, j=7; jtor[i] = rep[j]; } //mkUnitQuat(&(now->Q)); } extern Eval evaluate; double ADEvalFn(/* not const */ double *const x, const int n) { // // Normalize the data // // // Quaternion vector /* double sum=0.0; if (x[3] < 0.0) x[3] = 1e-16; if (x[4] < 0.0) x[4] = 1e-16; if (x[5] < 0.0) x[5] = 1e-16; */ double sum = sqrt(x[3]*x[3]+x[4]*x[4]+x[5]*x[5]); if (sum < 1e-8) x[3]=x[4]=x[5]=1.0L/sqrt(3.0L); else { x[3] /= sum; x[4] /= sum; x[5] /= sum; } // torsion angles for (int i=6; i $@ #coliny.o : coliny.h # $(CXX) $(CPPFLAGS) $(CXXFLAGS) $(ACRO_INCLUDES) -c coliny.cc -o coliny.o # see Autoconf manual 4.7.3 (p. 25) support for VPATH # enabling multi-platform builds srcdir = @srcdir@ VPATH = @srcdir@ # # EOF # src/autodock/eval.h0000444000017400001520000002506412013555435012535 0ustar mpmgl/* $Id: eval.h,v 1.31 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /******************************************************************** The header file for the eval class rsh 09/06/95 ********************************************************************/ #ifndef _EVAL_H #define _EVAL_H #include #include "structs.h" #include "rep.h" #include "qmultiply.h" #include "cnv_state_to_coords.h" #include "trilinterp.h" #include "eintcal.h" #include "energy.h" #ifdef DEBUG extern FILE *logFile; #endif #if defined(USING_COLINY) void make_state_from_rep(const double *const x, const int n, State *const now); #endif void make_state_from_rep(const Representation *const *const rep, State *const stateNow, int outlev, FILE *logFile); class Eval { private: UnsignedFourByteLong num_evals; int natom, Nnb; int *Nnb_array; GroupEnergy *group_energy; GridMapSetInfo *info; MapType *map; EnergyComponent *peratomE; // output if not NULL - intermolecular energies Boole B_calcIntElec, B_isGaussTorCon, B_ShowTorE; State stateNow; unsigned short *US_TorE, (*US_torProfile)[NTORDIVS]; int *type, (*tlist)[MAX_ATOMS]; NonbondParam *nonbondlist; Real *charge, *abs_charge, *qsp_abs_charge; Real (*crd)[SPACE], (*vt)[SPACE], (*crdpdb)[SPACE]; EnergyTables *ptr_ad_energy_tables; Boole *B_isTorConstrained; Molecule mol; int ignore_inter[MAX_ATOMS]; // gmm 2002-05-21, for CA, CB in flexible sidechains Boole B_include_1_4_interactions; // gmm 2005-01-8, for scaling 1-4 nonbonds Real scale_1_4; // gmm 2005-01-8, for scaling 1-4 nonbonds Real scale_eintermol; // for scaling intermolecular energy term //ParameterEntry *parameterArray; Real unbound_internal_FE; Boole B_compute_intermol_energy; // use for computing unbound state Boole B_use_non_bond_cutoff; // set this to FALSE if we are computing unbound extended conformations Boole B_have_flexible_residues; int true_ligand_atoms; int outlev; FILE *logFile; public: Eval(void); void setup( /* not const */ Real init_crd[MAX_ATOMS][SPACE], // not const since pointers are copied, not contents /* not const */ Real init_charge[MAX_ATOMS], /* not const */ Real init_abs_charge[MAX_ATOMS], /* not const */ Real init_qsp_abs_charge[MAX_ATOMS], /* not const */ int init_type[MAX_ATOMS], int init_natom, GridMapSetInfo *init_info, MapType *init_map, EnergyComponent *peratomE, // output if not NULL - intermolecular energies /* not const */ NonbondParam *init_nonbondlist, /* not const */ EnergyTables *init_ptr_ad_energy_tables, const int init_Nnb, int *init_Nnb_array, GroupEnergy *init_group_energy, const Boole init_B_calcIntElec, const Boole init_B_isGaussTorCon, /* not const */ Boole init_B_isTorConstrained[MAX_TORS], const Boole init_B_ShowTorE, /* not const */ unsigned short init_US_TorE[MAX_TORS], /* not const */ unsigned short init_US_torProfile[MAX_TORS][NTORDIVS], /* not const */ Real init_vt[MAX_TORS][SPACE], int init_tlist[MAX_TORS+1][MAX_ATOMS], /* not const */ Real init_crdpdb[MAX_ATOMS][SPACE], const State& stateInit, const Molecule& molInit, const int init_ignore_inter[MAX_ATOMS], // values are copied const Boole init_B_include_1_4_interactions, // gmm 2005-01-8, for scaling 1-4 nonbonds ConstReal init_scale_1_4, // gmm 2005-01-8, for scaling 1-4 nonbonds ConstReal init_scale_eintermol, ConstReal init_unbound_internal_FE, const Boole init_B_use_non_bond_cutoff, // set this to FALSE if we are computing unbound extended conformations const Boole init_B_have_flexible_residues, int init_true_ligand_atoms, int init_outlev, FILE *init_logFile ); void update_crds( Real init_crd[MAX_ATOMS][SPACE], Real init_vt[MAX_TORS][SPACE] ); double operator()(const Representation *const *const ); double operator()(const Representation *const *const , int); // GMM - allows calculation of a particular term of the total energy #if defined(USING_COLINY) double operator()(double*, int); #endif double eval(); // WEH - a basic change that facilitates the use of Coliny double eval(const int); // GMM - allows calculation of a particular term of the total energy UnsignedFourByteLong evals(void); void reset(void); int write(const Representation *const *const rep, const int true_ligand_atoms, const int outlev, FILE *logFile); void compute_intermol_energy(const Boole init_B_compute_intermol_energy); // for computing unbound state }; inline Eval::Eval(void) : num_evals(0) { } inline void Eval::setup(/* not const */ Real init_crd[MAX_ATOMS][SPACE], // not const since pointers are copied, not values /* not const */ Real init_charge[MAX_ATOMS], /* not const */ Real init_abs_charge[MAX_ATOMS], /* not const */ Real init_qsp_abs_charge[MAX_ATOMS], /* not const */ int init_type[MAX_ATOMS], const int init_natom, GridMapSetInfo *const init_info, MapType *init_map, EnergyComponent *init_peratomE, // output if not NULL - intermolecular energies /* not const */ NonbondParam *const init_nonbondlist, /* not const */ EnergyTables *const init_ptr_ad_energy_tables, const int init_Nnb, int *init_Nnb_array, GroupEnergy *init_group_energy, const Boole init_B_calcIntElec, const Boole init_B_isGaussTorCon, /* not const */ Boole init_B_isTorConstrained[MAX_TORS], // values are not copied but pointers const Boole init_B_ShowTorE, /* not const */ unsigned short init_US_TorE[MAX_TORS], /* not const */ unsigned short init_US_torProfile[MAX_TORS][NTORDIVS], /* not const */ Real init_vt[MAX_TORS][SPACE], /* not const */ int init_tlist[MAX_TORS+1][MAX_ATOMS], /* not const */ Real init_crdpdb[MAX_ATOMS][SPACE], const State& stateInit, const Molecule& molInit, const int init_ignore_inter[MAX_ATOMS], const Boole init_B_include_1_4_interactions, ConstReal init_scale_1_4, ConstReal init_scale_eintermol, ConstReal init_unbound_internal_FE, const Boole init_B_use_non_bond_cutoff, // set this to FALSE if we are computing unbound extended conformations const Boole init_B_have_flexible_residues, int init_true_ligand_atoms, int init_outlev, FILE *init_logFile ) { register int i; crd = init_crd; charge = init_charge; abs_charge = init_abs_charge; qsp_abs_charge = init_qsp_abs_charge; type = init_type; natom = init_natom; map = init_map; nonbondlist = init_nonbondlist; ptr_ad_energy_tables = init_ptr_ad_energy_tables; Nnb = init_Nnb; Nnb_array= init_Nnb_array; group_energy= init_group_energy; B_calcIntElec = init_B_calcIntElec; B_isGaussTorCon = init_B_isGaussTorCon; B_isTorConstrained = init_B_isTorConstrained; B_ShowTorE = init_B_ShowTorE; US_TorE = init_US_TorE; US_torProfile = init_US_torProfile; vt = init_vt; tlist = init_tlist; crdpdb = init_crdpdb; // set all of the components of the State, one at a time... copyState( &stateNow, stateInit ); #ifdef DEBUG pr(logFile, "\n\nstateNow:\n"); printState( logFile, stateNow, 2 ); #endif num_evals = 0; peratomE = init_peratomE; static EnergyComponent zeroEC; for (i=0; i> LATEST_MAKE @echo 'Flags: '$(CC) $(LINK) -DNOSQRT -L. -lad $(LIB) >> LATEST_MAKE @echo " " @echo Making autodock4 @echo " " $(CC) $(LINK) -DNOSQRT -o $@ main.o -L. -lad $(LIB) autodock4sqrt : main.o $(ADLIB) @echo $(EXE)' on '`date`', by $(USER) using '`hostname` >> LATEST_MAKE @echo 'Flags: '$(CC) $(LINK) -L. -lad $(LIB) >> LATEST_MAKE @echo " " @echo Making autodock4sqrt @echo " " $(CC) $(CFLAGS) -o $@ main.o -L. -lad $(LIB) autodock4minpt : main.o $(ADLIB) @echo $(EXE)' on '`date`', by $(USER) using '`hostname` >> LATEST_MAKE @echo 'Flags: '$(CC) $(LINK) -DNOSQRT -L. -lad $(LIB) >> LATEST_MAKE @echo " " @echo Making autodock4minpt @echo " " $(CC) $(CFLAGS) -DNOSQRT -o $@ main.o -L. -lad $(LIB) autodock4alt : $(OBJS) $(OBJNOSQRT) $(OBJNOMINPT) @echo $(EXE)' on '`date`', by $(USER) using '`hostname` >> LATEST_MAKE @echo 'Flags: '$(CC) $(LINK) -DNOSQRT $(OBJS) $(OBJNOSQRT) $(OBJNOMINPT) $(LIB) >> LATEST_MAKE @echo " " @echo Making autodock4alt @echo " " $(CC) $(LINK) -DNOSQRT -o $@ $(OBJS) $(OBJNOSQRT) $(OBJNOMINPT) $(LIB) install : @echo " " @echo Moving autodock4 to $(AUTODOCK_BIN) @echo " " mv autodock4 $(AUTODOCK_BIN) autodock4.html : @echo " " @echo "Creating a colour-coded HTML report of the AutoDock source code" @echo " " enscript -E --color -Whtml --toc -p$@ *.h *.cc $(ADLIB) : $(OBJS) $(OBJNOSQRT) $(OBJNOMINPT) @echo " " @echo Making the AutoDock library @echo " " @echo "Running ar" $(AR) $(ARFLAGS) $(ADLIB) $(?:.cc=.o) @echo "Running ranlib" $(RANLIB) $(RANLIBFLAGS) $(ADLIB) test : autodock4 Tests/test_autodock4.py @echo " " @echo "Running the unit tests on autodock4" @echo " " cd Tests ; python ./test_autodock4.py OFILES= eigen.o matvec.o rot.o rotate.o rotlsqfit.o lsfit: lsfit.o $(OFILES) gcc $(CFLAGS) lsfit.o $(OFILES) -lm -o lsfit testdriver: testdriver.o $(OFILES) gcc $(CFLAGS) testdriver.o $(OFILES) -lm -o testdriver lsfitclean: rm -f $(OFILES) lsfit.o lsfit testdriver.o testdriver autodock4lsfit : main.o cnv_state_to_coords_lsfit.o $(OBJS_LSFIT) $(OFILES) echo $(EXE)' on '`date`', by $(USER) using '`hostname` >> LATEST_MAKE echo 'Flags: '$(CC) $(LINK) -DNOSQRT -L. -lad $(LIB) >> LATEST_MAKE @echo " " @echo Making autodock4lsfit @echo " " $(CC) $(LINK) -DNOSQRT -o $@ main.o -L. -lad $(LIB) #$(COLINYLIB) : $(OBJS) $(OBJNOSQRT) $(OBJNOMINPT) # @echo " " # @echo Making the Coliny library # @echo " " # $(AR) $(ARFLAGS) $(COLINYLIB) $(?:.cc=.o) # $(RANLIB) $(RANLIBFLAGS) $(COLINYLIB) ### ### competing alternative from another CVS user ### # coliny: $(ACRO) acro: @echo " " @echo Making the Coliny library @echo " " @(cd ../acro;\ if [ ! -e Makefile ]; then\ ./setup configure;\ fi;\ $(MAKE)) lcheck : $(LNS) $(LNSNOSQRT) $(LINT) $(LIB) $(LNS) $(LNSNOSQRT) lchecksqrt : $(LNS) $(LNSSQRT) $(LINT) $(LIB) $(LNS) $(LNSSQRT) dualmap : dualmap.c $(CC) $(CFLAGS) -lm dualmap.c -o $@ .SUFFIXES: .cc .c .i .cc.i: $(CC) $(CFLAGS) -E $< > $*.i .c.i: $(CC) $(CFLAGS) -E $< > $*.i # # Object dependencies: # analysis.o : analysis.cc analysis.h constants.h getpdbcrds.h stateLibrary.h cnv_state_to_coords.h sort_enrg.h cluster_analysis.h prClusterHist.h getrms.h eintcal.h trilinterp.h print_rem.h strindex.h print_avsfld.h $(CC) $(CFLAGS) -c analysis.cc #analysis.o : analysis.cc analysis.h constants.h getpdbcrds.h stateLibrary.h cnv_state_to_coords.h sort_enrg.h cluster_analysis.h prClusterHist.h getrms.h eintcal.h trilinterp.h print_rem.h strindex.h print_avsfld.h # $(CC) $(CFLAGS) -DEINTCALPRINT -c analysis.cc # Use this to print out detailed nonbond energy breakdown for each cluster atom_parameter_manager.o : atom_parameter_manager.cc atom_parameter_manager.h structs.h $(CC) $(CFLAGS) -c atom_parameter_manager.cc banner.o : banner.cc banner.h $(CC) $(CFLAGS) -c banner.cc bestpdb.o : bestpdb.cc bestpdb.h constants.h print_rem.h strindex.h print_avsfld.h $(CC) $(CFLAGS) -c bestpdb.cc calculateEnergies.o : calculateEnergies.cc calculateEnergies.h constants.h autoglobal.h autocomm.h structs.h $(CC) $(CFLAGS) -c calculateEnergies.cc call_glss.o : call_glss.cc support.h rep.h eval.h ranlib.h call_glss.h $(CC) $(CFLAGS) -c call_glss.cc call_gs.o : call_gs.cc support.h rep.h eval.h ranlib.h call_gs.h autocomm.h timesyshms.h $(CC) $(CFLAGS) -c call_gs.cc call_ls.o : call_ls.cc support.h rep.h eval.h ranlib.h call_ls.h $(CC) $(CFLAGS) -c call_ls.cc changeState.o : changeState.cc changeState.h constants.h qmultiply.h $(CC) $(CFLAGS) -c changeState.cc check_header_float.o : check_header_float.cc check_header_float.h $(CC) $(CFLAGS) -c check_header_float.cc check_header_int.o : check_header_int.cc check_header_int.h constants.h print_2x.h stop.h $(CC) $(CFLAGS) -c check_header_int.cc check_header_line.o : check_header_line.cc check_header_line.h constants.h $(CC) $(CFLAGS) -c check_header_line.cc clmode.o : clmode.cc clmode.h constants.h openfile.h strindex.h readPDBQT.h get_atom_type.h getpdbcrds.h sort_enrg.h cluster_analysis.h prClusterHist.h bestpdb.h success.h $(CC) $(CFLAGS) -c clmode.cc cluster_analysis.o : cluster_analysis.cc cluster_analysis.h constants.h getrms.h $(CC) $(CFLAGS) -c cluster_analysis.cc cmdmode.o : cmdmode.cc cmdtokens.h trjtokens.h cmdmode.h constants.h set_cmd_io_std.h print_2x.h parse_com_line.h strindex.h print_avsfld.h success.h openfile.h readPDBQT.h get_atom_type.h timesys.h eintcal.h trilinterp.h qmultiply.h cnv_state_to_coords.h parse_trj_line.h input_state.h autocomm.h $(CC) $(CFLAGS) -c -DEINTCALPRINT cmdmode.cc cnv_state_to_coords.o : cnv_state_to_coords.cc cnv_state_to_coords.h constants.h torsion.h qtransform.h stateLibrary.h $(CC) $(CFLAGS) -c cnv_state_to_coords.cc cnv_state_to_coords_lsfit.o : cnv_state_to_coords.cc cnv_state_to_coords.h constants.h torsion.h qtransform.h stateLibrary.h rotlsqfit.c rotate.c rot.c eigen.c matvec.c useful.h q.h mymacs.h graph.h frac.h $(CC) $(CFLAGS) -DLSQFIT -c cnv_state_to_coords.cc com.o : com.cc ranlib.h $(CC) $(CFLAGS) -c com.cc conformation_sampler.o : conformation_sampler.cc conformation_sampler.h rep_constants.h $(CC) $(CFLAGS) -c conformation_sampler.cc distdepdiel.o : distdepdiel.cc distdepdiel.h $(CC) $(CFLAGS) -c distdepdiel.cc stateLibrary.o : stateLibrary.cc stateLibrary.h constants.h $(CC) $(CFLAGS) -c stateLibrary.cc eintcal.o : eintcal.cc eintcal.h constants.h $(CC) $(CFLAGS) -DNOSQRT -DBOUNDED -c eintcal.cc -o eintcal.o eintcalPrint.o : eintcal.cc eintcal.h constants.h $(CC) $(CFLAGS) -DNOSQRT -DBOUNDED -DEINTCALPRINT -c eintcal.cc -o eintcalPrint.o eval.o : eval.cc eval.h structs.h constants.h autocomm.h $(CC) $(CFLAGS) $(ACRO_INCLUDES) -c eval.cc gencau.o : gencau.cc ranlib.h $(CC) $(CFLAGS) -c gencau.cc getInitialState.o : getInitialState.cc getInitialState.h constants.h qmultiply.h stateLibrary.h initautodock.h trilinterp.h eintcal.h cnv_state_to_coords.h prInitialState.h timesys.h autocomm.h $(CC) $(CFLAGS) -c getInitialState.cc get_atom_type.o : get_atom_type.cc get_atom_type.h constants.h $(CC) $(CFLAGS) -c get_atom_type.cc getpdbcrds.o : getpdbcrds.cc getpdbcrds.h constants.h openfile.h $(CC) $(CFLAGS) -c getpdbcrds.cc getrms.o : getrms.cc getrms.h constants.h autocomm.h $(CC) $(CFLAGS) -c getrms.cc gs.o : gs.cc gs.h ranlib.h eval.h rep.h support.h writePDBQT.h $(CC) $(CFLAGS) -DCHECK_ISNAN -c gs.cc -o gs.o initautodock.o : initautodock.cc initautodock.h constants.h qmultiply.h cnv_state_to_coords.h print_2x.h autocomm.h $(CC) $(CFLAGS) -c initautodock.cc input_state.o : input_state.cc input_state.h constants.h qmultiply.h $(CC) $(CFLAGS) -c input_state.cc investigate.o : investigate.cc investigate.h constants.h changeState.h mkRandomState.h cnv_state_to_coords.h getrms.h trilinterp.h eintcal.h getpdbcrds.h stateLibrary.h $(CC) $(CFLAGS) -c investigate.cc intnbtable.o : intnbtable.cc intnbtable.h constants.h $(CC) $(CFLAGS) -DNOSQRT -c intnbtable.cc linpack.o : linpack.cc $(CC) $(CFLAGS) -c linpack.cc ls.o : ls.cc ls.h support.h ranlib.h $(CC) $(CFLAGS) -c ls.cc main.o : main.cc hybrids.h ranlib.h gs.h ls.h rep.h support.h main.h constants.h autocomm.h dpftoken.h structs.h autoglobal.h autocomm.h coliny.h parse_param_line.cc partokens.h eintcal.cc eintcal.h atom_parameter_manager.cc atom_parameter_manager.h read_parameter_library.h calculateEnergies.cc calculateEnergies.h $(CC) $(CFLAGS) $(ACRO_INCLUDES) -c -DEINTCALPRINT -DWRITEPDBQSTATE main.cc mapping.o : mapping.cc support.h $(CC) $(CFLAGS) -c mapping.cc minmeanmax.o : minmeanmax.cc rep.h support.h $(CC) $(CFLAGS) -c minmeanmax.cc mkNewState.o : mkNewState.cc mkNewState.h constants.h $(CC) $(CFLAGS) -c mkNewState.cc mkTorTree.o : mkTorTree.cc PDBQT_tokens.h mkTorTree.h constants.h $(CC) $(CFLAGS) -c mkTorTree.cc mkRandomState.o : mkRandomState.cc mkRandomState.h constants.h $(CC) $(CFLAGS) -c mkRandomState.cc nbe.o : nbe.cc nbe.h constants.h $(CC) $(CFLAGS) -DNOSQRT -c nbe.cc nonbonds.o : nonbonds.cc nonbonds.h constants.h mdist.h $(CC) $(CFLAGS) -c nonbonds.cc openfile.o : openfile.cc openfile.h constants.h autocomm.h $(CC) $(CFLAGS) -c openfile.cc output_state.o : output_state.cc output_state.h constants.h $(CC) $(CFLAGS) -c output_state.cc parse_com_line.o : parse_com_line.cc cmdtokens.h parse_com_line.h constants.h $(CC) $(CFLAGS) -c parse_com_line.cc parse_dpf_line.o : parse_dpf_line.cc parse_dpf_line.h constants.h dpftoken.h $(CC) $(CFLAGS) $(ACRO_INCLUDES) -c parse_dpf_line.cc parse_param_line.o : parse_param_line.cc partokens.h parse_param_line.h constants.h $(CC) $(CFLAGS) -c parse_param_line.cc parse_PDBQT_line.o : parse_PDBQT_line.cc PDBQT_tokens.h parse_PDBQT_line.h constants.h $(CC) $(CFLAGS) -c parse_PDBQT_line.cc parse_trj_line.o : parse_trj_line.cc trjtokens.h parse_trj_line.h constants.h $(CC) $(CFLAGS) -c parse_trj_line.cc parsetypes.o : parsetypes.cc parsetypes.h $(CC) $(CFLAGS) -c parsetypes.cc prClusterHist.o : prClusterHist.cc prClusterHist.h constants.h $(CC) $(CFLAGS) -c prClusterHist.cc prInitialState.o : prInitialState.cc prInitialState.h constants.h $(CC) $(CFLAGS) -c prInitialState.cc prTorConList.o : prTorConList.cc prTorConList.h constants.h autocomm.h $(CC) $(CFLAGS) -c prTorConList.cc print_2x.o : print_2x.cc print_2x.h $(CC) $(CFLAGS) -c print_2x.cc print_atomic_energies.o : print_atomic_energies.cc print_atomic_energies.h constants.h $(CC) $(CFLAGS) -c print_atomic_energies.cc print_avsfld.o : print_avsfld.cc print_avsfld.h $(CC) $(CFLAGS) -c print_avsfld.cc writePDBQT.o : writePDBQT.cc writePDBQT.h constants.h autocomm.h $(CC) $(CFLAGS) -c writePDBQT.cc -o writePDBQT.o print_rem.o : print_rem.cc print_rem.h $(CC) $(CFLAGS) -c print_rem.cc printdate.o : printdate.cc printdate.h $(CC) $(CFLAGS) -c printdate.cc printEnergies.o : printEnergies.cc printEnergies.h $(CC) $(CFLAGS) -c printEnergies.cc printhms.o : printhms.cc printhms.h $(CC) $(CFLAGS) -c printhms.cc qmultiply.o : qmultiply.cc qmultiply.h $(CC) $(CFLAGS) -c qmultiply.cc qtransform.o : qtransform.cc qtransform.h constants.h $(CC) $(CFLAGS) -c qtransform.cc quicksort.o : quicksort.cc quicksort.h $(CC) $(CFLAGS) -c quicksort.cc ranlib.o : ranlib.cc ranlib.h $(CC) $(CFLAGS) -c ranlib.cc readfield.o : readfield.cc readfield.h constants.h openfile.h stop.h $(CC) $(CFLAGS) -c readfield.cc readmap.o : readmap.cc readmap.h constants.h openfile.h warn_bad_file.h strindex.h print_2x.h check_header_line.h warn_bad_file.h check_header_float.h check_header_int.h timesys.h autocomm.h $(CC) $(CFLAGS) -c readmap.cc readPDBQT.o : readPDBQT.cc readPDBQT.h constants.h openfile.h stop.h get_atom_type.h print_2x.h mkTorTree.h nonbonds.cc nonbonds.h weedbonds.cc weedbonds.h torNorVec.cc torNorVec.h success.cc success.h autocomm.h parse_PDBQT_line.cc parse_PDBQT_line.h mdist.h atom_parameter_manager.cc atom_parameter_manager.h stack.cc stack.h $(CC) $(CFLAGS) -c readPDBQT.cc default_parameters.h : AD4.1_bound.dat paramdat2h.csh rm -f $@ ./paramdat2h.csh AD4.1_bound.dat > $@ read_parameter_library.o : read_parameter_library.cc autocomm.h default_parameters.h $(CC) $(CFLAGS) -c read_parameter_library.cc rep.o: rep.cc rep.h ranlib.h $(CC) $(CFLAGS) -c rep.cc scauchy.o : scauchy.cc ranlib.h $(CC) $(CFLAGS) -c scauchy.cc set_cmd_io_std.o : set_cmd_io_std.cc set_cmd_io_std.h $(CC) $(CFLAGS) -c set_cmd_io_std.cc setflags.o : setflags.cc setflags.h $(CC) $(CFLAGS) -c setflags.cc simanneal.o : simanneal.cc simanneal.h constants.h autocomm.h $(CC) $(CFLAGS) -c simanneal.cc sort_enrg.o : sort_enrg.cc sort_enrg.h constants.h $(CC) $(CFLAGS) -c sort_enrg.cc stack.o : stack.cc stack.h $(CC) $(CFLAGS) -c stack.cc stop.o : stop.cc stop.h constants.h $(CC) $(CFLAGS) -c stop.cc strindex.o : strindex.cc strindex.h $(CC) $(CFLAGS) -c strindex.cc success.o : success.cc success.h constants.h autocomm.h $(CC) $(CFLAGS) -c success.cc summarizegrids.o : summarizegrids.cc summarizegrids.h constants.h autocomm.h $(CC) $(CFLAGS) -c summarizegrids.cc support.o : support.cc support.h eval.h $(CC) $(CFLAGS) -c support.cc swap.o : swap.cc swap.h $(CC) $(CFLAGS) -c swap.cc timesys.o : timesys.cc timesys.h $(CC) $(CFLAGS) -c timesys.cc timesyshms.o : timesyshms.cc timesyshms.h $(CC) $(CFLAGS) -c timesyshms.cc torNorVec.o : torNorVec.cc torNorVec.h constants.h $(CC) $(CFLAGS) -c torNorVec.cc torsion.o : torsion.cc torsion.h constants.h $(CC) $(CFLAGS) -c torsion.cc trilinterp.o : trilinterp.cc trilinterp.h constants.h $(CC) $(CFLAGS) -c trilinterp.cc trilinterp.MINPT.o : trilinterp.cc trilinterp.h constants.h $(CC) $(CFLAGS) -DMINPT -c trilinterp.cc -o trilinterp.MINPT.o usage.o : usage.cc usage.h constants.h $(CC) $(CFLAGS) -c usage.cc warn_bad_file.o : warn_bad_file.cc warn_bad_file.h constants.h $(CC) $(CFLAGS) -c warn_bad_file.cc weedbonds.o : weedbonds.cc weedbonds.h constants.h $(CC) $(CFLAGS) -c weedbonds.cc eintcal.sqrt.o : eintcal.cc eintcal.h constants.h $(CC) $(CFLAGS) -c -DBOUNDED eintcal.cc -o eintcal.sqrt.o eintcalPrint.sqrt.o : eintcal.cc eintcal.h constants.h $(CC) $(CFLAGS) -c -DBOUNDED -DEINTCALPRINT eintcal.cc -o eintcalPrint.sqrt.o intnbtable.sqrt.o : intnbtable.cc intnbtable.h constants.h $(CC) $(CFLAGS) -c intnbtable.cc -o intnbtable.sqrt.o nbe.sqrt.o : nbe.cc nbe.h constants.h $(CC) $(CFLAGS) -c nbe.cc -o nbe.sqrt.o coliny.o : coliny.h $(CC) $(CFLAGS) $(ACRO_INCLUDES) -c coliny.cc -o coliny.o # # lcheck dependencies... # analysis.ln : analysis.cc $(LINT) $(LINTFLAGS) $? banner.ln : banner.cc $(LINT) $(LINTFLAGS) $? bestpdb.ln : bestpdb.cc $(LINT) $(LINTFLAGS) $? changeState.ln : changeState.cc $(LINT) $(LINTFLAGS) $? check_header_float.ln : check_header_float.cc $(LINT) $(LINTFLAGS) $? check_header_int.ln : check_header_int.cc $(LINT) $(LINTFLAGS) $? check_header_line.ln : check_header_line.cc $(LINT) $(LINTFLAGS) $? cluster_analysis.ln : cluster_analysis.cc $(LINT) $(LINTFLAGS) $? clmode.ln : clmode.cc $(LINT) $(LINTFLAGS) $? cmdmode.ln : cmdmode.cc $(LINT) $(LINTFLAGS) $? cnv_state_to_coords.ln : cnv_state_to_coords.cc $(LINT) $(LINTFLAGS) $? stateLibrary.ln : stateLibrary.cc $(LINT) $(LINTFLAGS) $? readfield.ln : readfield.cc $(LINT) $(LINTFLAGS) $? readmap.ln : readmap.cc $(LINT) $(LINTFLAGS) $? readPDBQT.ln : readPDBQT.cc $(LINT) $(LINTFLAGS) $? getrms.ln : getrms.cc $(LINT) $(LINTFLAGS) $? get_atom_type.ln : get_atom_type.cc $(LINT) $(LINTFLAGS) $? getInitialState.ln : getInitialState.cc $(LINT) $(LINTFLAGS) $? getpdbcrds.ln : getpdbcrds.cc $(LINT) $(LINTFLAGS) $? initautodock.ln : initautodock.cc $(LINT) $(LINTFLAGS) $? input_state.ln : input_state.cc $(LINT) $(LINTFLAGS) $? investigate.ln : investigate.cc $(LINT) $(LINTFLAGS) $? main.ln : main.cc $(LINT) $(LINTFLAGS) $? mkNewState.ln : mkNewState.cc $(LINT) $(LINTFLAGS) $? mkTorTree.ln : mkTorTree.cc $(LINT) $(LINTFLAGS) $? mkRandomState.ln : mkRandomState.cc $(LINT) $(LINTFLAGS) $? nonbonds.ln : nonbonds.cc $(LINT) $(LINTFLAGS) $? openfile.ln : openfile.cc $(LINT) $(LINTFLAGS) $? output_state.ln : output_state.cc $(LINT) $(LINTFLAGS) $? parse_com_line.ln : parse_com_line.cc $(LINT) $(LINTFLAGS) $? parse_dpf_line.ln : parse_dpf_line.cc $(LINT) $(LINTFLAGS) $? parse_param_line.ln : parse_param_line.cc $(LINT) $(LINTFLAGS) $? parse_PDBQT_line.ln : parse_PDBQT_line.cc $(LINT) $(LINTFLAGS) $? parse_trj_line.ln : parse_trj_line.cc $(LINT) $(LINTFLAGS) $? parsetypes.ln : parsetypes.cc $(LINT) $(LINTFLAGS) $? print_2x.ln : print_2x.cc $(LINT) $(LINTFLAGS) $? print_atomic_energies.ln : print_atomic_energies.cc $(LINT) $(LINTFLAGS) $? print_avsfld.ln : print_avsfld.cc $(LINT) $(LINTFLAGS) $? writePDBQT.ln : writePDBQT.cc $(LINT) $(LINTFLAGS) $? print_rem.ln : print_rem.cc $(LINT) $(LINTFLAGS) $? printdate.ln : printdate.cc $(LINT) $(LINTFLAGS) $? printEnergies.ln : printEnergies.cc $(LINT) $(LINTFLAGS) $? printhms.ln : printhms.cc $(LINT) $(LINTFLAGS) $? prClusterHist.ln : prClusterHist.cc $(LINT) $(LINTFLAGS) $? prInitialState.ln : prInitialState.cc $(LINT) $(LINTFLAGS) $? prTorConList.ln : prTorConList.cc $(LINT) $(LINTFLAGS) $? qmultiply.ln : qmultiply.cc $(LINT) $(LINTFLAGS) $? qtransform.ln : qtransform.cc $(LINT) $(LINTFLAGS) $? quicksort.ln : quicksort.cc $(LINT) $(LINTFLAGS) $? set_cmd_io_std.ln : set_cmd_io_std.cc $(LINT) $(LINTFLAGS) $? setflags.ln : setflags.cc $(LINT) $(LINTFLAGS) $? simanneal.ln : simanneal.cc $(LINT) $(LINTFLAGS) $? sort_enrg.ln : sort_enrg.cc $(LINT) $(LINTFLAGS) $? stack.ln : stack.cc $(LINT) $(LINTFLAGS) $? stop.ln : stop.cc $(LINT) $(LINTFLAGS) $? strindex.ln : strindex.cc $(LINT) $(LINTFLAGS) $? success.ln : success.cc $(LINT) $(LINTFLAGS) $? summarizegrids.ln : summarizegrids.cc $(LINT) $(LINTFLAGS) $? swap.ln : swap.cc $(LINT) $(LINTFLAGS) $? timesys.ln : timesys.cc $(LINT) $(LINTFLAGS) $? timesyshms.ln : timesyshms.cc $(LINT) $(LINTFLAGS) $? torNorVec.ln : torNorVec.cc $(LINT) $(LINTFLAGS) $? torsion.ln : torsion.cc $(LINT) $(LINTFLAGS) $? trilinterp.ln : trilinterp.cc $(LINT) $(LINTFLAGS) $? usage.ln : usage.cc $(LINT) $(LINTFLAGS) $? weedbonds.ln : weedbonds.cc $(LINT) $(LINTFLAGS) $? warn_bad_file.ln : warn_bad_file.cc $(LINT) $(LINTFLAGS) $? # # NOSQRT conditionals activated: # eintcal.ln : eintcal.cc $(LINT) $(LINTFLAGS) -DNOSQRT $? eintcalPrint.ln : eintcal.cc $(LINT) $(LINTFLAGS) -DNOSQRT -DEINTCALPRINT $? intnbtable.ln : intnbtable.cc $(LINT) $(LINTFLAGS) -DNOSQRT $? nbe.ln : nbe.cc $(LINT) $(LINTFLAGS) -DNOSQRT $? # # NOSQRT conditionals NOT activated: # eintcal.sqrt.ln : eintcal.cc $(LINT) $(LINTFLAGS) $? eintcalPrint.sqrt.ln : eintcal.cc $(LINT) $(LINTFLAGS) -DEINTCALPRINT $? intnbtable.sqrt.ln : intnbtable.cc $(LINT) $(LINTFLAGS) $? nbe.sqrt.ln : nbe.cc $(LINT) $(LINTFLAGS) $? # # Clean up... # clean : /bin/rm -f *.o *.s *.ln a.out mon.out autodock4 autodock4sqrt autodock4minpt dualmap libad.a default_parameters.h cleanlcheck : /bin/rm -f *.ln # # Compaq/DEC Alpha # openalpha : /bin/cp -p obj.alpha/*.o . openlintalpha : /bin/cp -p obj.alpha/*.ln . # closealpha : /bin/cp -p *.o obj.alpha /bin/rm -f *.o closelintalpha : /bin/cp -p *.ln obj.alpha /bin/rm -f *.ln # # Hewlett-Packard Precision Architecture # openhppa : /bin/cp -p obj.hppa/*.o . openlinthppa : /bin/cp -p obj.hppa/*.ln . # closehppa : /bin/cp -p *.o obj.hppa /bin/rm -f *.o closelinthppa : /bin/cp -p *.ln obj.hppa /bin/rm -f *.ln # # SGI/sgi4D/Silicon Graphics # opensgi4D : /bin/cp -p obj.sgi4D/*.o . openlintsgi4D : /bin/cp -p obj.sgi4D/*.ln . # closesgi4D : /bin/cp -p *.o obj.sgi4D /bin/rm -f *.o closelintsgi4D : /bin/cp -p *.ln obj.sgi4D /bin/rm -f *.ln # # Convex # openc2 : /bin/cp -p obj.c2/*.o . openlintc2 : /bin/cp -p obj.c2/*.ln . # closec2 : /bin/cp -p *.o obj.c2 /bin/rm -f *.o closelintc2 : /bin/cp -p *.ln obj.c2 /bin/rm -f *.ln # # Sun # opensun4 : /bin/cp -p obj.sun4/*.o . openlintsun4 : /bin/cp -p obj.sun4/*.ln . # closesun4 : /bin/cp -p *.o obj.sun4 /bin/rm -f *.o closelintsun4 : /bin/cp -p *.ln obj.sun4 /bin/rm -f *.ln # # EOF # src/autodock/parameters.h0000444000017400001520000000447211460423256013751 0ustar mpmgl/* $Id: parameters.h,v 1.6 2010/10/23 00:05:02 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _PARAMETERS_H #define _PARAMETERS_H /* ______________________________________________________________________________ ** Parameter Dictionary */ #define MAX_NUM_AUTOGRID_TYPES 100 #define MAX_LEN_AUTOGRID_TYPE 7 enum hbond_type { NON, DS, D1, AS, A1, A2 }; /* hbonding character: */ typedef struct parameter_entry { // was "parm_info" in earlier AutoGrid 4 code char autogrid_type[MAX_LEN_AUTOGRID_TYPE + 1]; /* autogrid_type is a string based on babel_types assigned by PyBabel */ double Rij; /* Lennard-Jones equilibrium separation */ double epsij; /* Lennard-Jones energy well-depth */ double xs_radius; /* AutoDock vina xs_vdw_radius */ double vol; /* solvation volume */ double solpar; /* solvation parameter */ hbond_type hbond; /* hbonding character: NON: none, DS: spherical donor D1: directional donor AS: spherical acceptor A1: acceptor of 1 directional hbond A2: acceptor of 2 directional hbonds */ double Rij_hb; /* 12-10 Lennard-Jones equilibrium separation */ double epsij_hb; /* 12-10 Lennard-Jones energy well-depth */ int rec_index; /* used to set up receptor atom_types */ int map_index; /* used to set up map atom_types */ int bond_index; /* used to set up bonds; corresponds to the enum in mdist.h */ } ParameterEntry; #define is_hydrogen_type(t) ((strcmp(t,"H")==0) || (strcmp(t,"HD")==0) || (strcmp(t,"HS")==0)) #endif /* EOF */ src/autodock/NEWS0000444000017400001520000001716711211054310012122 0ustar mpmglWhat's new? June 1, 2009 AutoDock 4.2 is faster than earlier versions, and it allows sidechains in the macromolecule to be flexible. As before, rigid docking is blindingly fast, and high-quality flexible docking can be done in around a minute. Up to 40,000 rigid dockings can be done in a day on one cpu. AutoDock 4.2 now has a free-energy scoring function that is based on a linear regression analysis, the AMBER force field, and an even larger set of diverse protein-ligand complexes with known inhibition constants than we used in AutoDock 3.0. The best model was cross-validated with a separate set of HIV-1 protease complexes, and confirmed that the standard error is around 2.5 kcal/mol. This is enough to discriminate between leads with milli-, micro- and nano-molar inhibition constants. You can read more about the new features in AutoDock 4.2 and how to use them in the AutoDock4.2 User Guide. http://autodock.scripps.edu/faqs-help/manual/autodock-4-2-user-guide/AutoDock4.2_UserGuide.pdf We have established several methods for users to get support for AutoDock, including the AutoDock List (ADL) and a new forum for AutoDock users. See these and more at http://autodock.scripps.edu New Features in AutoDock 4.0 (2007) Flexible Residues in the Macromolecule AutoDock 4 can now model sidechain flexibility in the macromolecule. We have added a new keyword to AutoDock 4, flexible_residues or flexres for short, that you must now use to specify the flexible residues PDBQT file, if you have sidechain motion in the receptor. Prior to this change, the assumption was that the input PDBQT file contained both the ligand atoms and the flexible residues atoms. Now, a file containing only ligand atoms must be supplied to the move command, while a second file containing the moving receptor atoms must be supplied to the flexres command. AutoDockTools (ADT) has been updated to support the setting up of flexible receptor sidechains, thanks to the introduction of the new "Flexible Residues" menu. ADT now computes the center of rotation of the ligand using only the ligand atoms. Previously, the center was computed using all the atoms in the input PDBQT file, which could cause the center to be far from the ligand atoms when receptor atoms were included in the ligand PDBQT file; when this was the case, AutoDock was unable to find a low energy docking. Unbound Ligand Calculation AutoDock 4 computes the unbound state of the ligand before docking as an extended conformation, and includes the difference in internal interaction energy between this unbound state and the final docked state, when estimating the free energy of binding. Previously, AutoDock assumed that the internal energy of the ligand was the same both before and after binding to the macromolecule. This is achieved using the compute_unbound_extended command, and this must be specified after the search parameters have been set, but before the actual dockings are done (i.e. before ga_run or simanneal or do_local_only, depending on the type of docking). Internal Energy Calculations AutoDock 4 uses a more reasonable distance for the non-bond cutoff in the internal energy calculations, which speeds up docking compared to AutoDock 3. The internal energy calculation now includes the desolvation energy term. Previously, AutoDock 3 only used the desolvation energy term in the intermolecular interaction energy. The internal energy calculation now uses the same distance-dependent dielectric function that is used in the intermolecular interaction energy calculation. Previously, AutoDock 3 only used the distance-dependent dielectric function in the intermolecular interaction energy. It is possible to include 1,4-interactions in AutoDock's energy calculation, and these contributions can be optionally weighted. This is done using the new include_1_4_interactions command in the DPF, and may be followed by a scaling factor. Desolvation Energy Calculations The desolvation term in AutoDock 4 now supports more atom types than the Stouten method implemented in AutoDock 3, which is particularly useful in It now includes the absolute magnitude of an atom's partial atomic charge to evaluate its contribution to the total desolvation free energy. Atom Types More atom types are supported by both AutoGrid 4 and AutoDock 4. Specifically, AutoDock 3 supported ligands with a maximum of 6 different atom types, now the limit is 22. File Formats & Atom Types Ligands and macromolecules are now stored in the same file format, namely "PDBQT". The "Q" in "PDBQT" stands for partial charge, and the "T" stands for atom type. Atom types are now one or two character strings, and are separate from the atom name, and are almost always the same as the element name. The exceptions are hydrogen bond donors and acceptors, and aromatic carbons. AutoDock 3 used only one character for atom types, and this was always the first character of the atom name, even when the first character might have been changed to a lower case letter (e.g. chlorine atom names had to be modified to have a "c" as their first character). AutoDock and AutoGrid version 3 used "PDBQ" format for the ligand, and "PDBQS" for the macromolecule. The "S" in "PDBQS" stands for atomic solvation parameter. In version 4, the solvation parameters are looked up using the atom type and the supplied parameter library file. A new command has been added to AutoDock 4, called parameter_file that expects the name of the AutoDock 4 parameter file. If this line is omitted, default parameter values are used instead. The grid parameter file (GPF) and docking parameter file (DPF) are now shorter and simpler, since the internal non-bond parameters are now stored in a separate file, the AutoDock 4 parameter file. This is called "AD4_parameters.dat" by default, but can be called anything. New Search Algorithms Coliny is the new search library from Bill Hart, Sandia National Laboratories. Max Chang, (who, like Bill Hart, is a student of UCSD's Rik Belew) has been trying out some of the new options in AutoDock, and contributed this tip. If you want to use any of the coliny optimisation libraries, you need to create file called SearchMethod.in in addition to your AutoDock DPF, that lists all the parameters you want to set for the particular search method, SearchMethod, you want to use--change the text SearchMethod accordingly. For instance, a simple real-value-optimizing Evolutionary Algorithm (EAreal) search would require a file called EAreal.in. To set the maximum number of energy evaluations to use before terminating the EAReal search, it would contain the line: max_neval 250000 By default, Coliny searches print a lot of debugging information (detailing the search process) to the standard output, so you may want to add the line: output_level none To use Coliny in AutoDock, you will also need to add the following line to your AutoDock 4 DPF, to specify which Coliny search method and how many docking runs to do: coliny EAreal 10 AutoDock 4 Genetic Algorithm (GA) and Lamarckian Genetic Algorithm (LGA) now support new crossover operators. Previously, AutoDock 3 only offered 2-point crossover. AutoDock 4 now offers the choice of 1-point crossover, 2-point crossover, uniform crossover and arithmetic crossover. Seeding Populations We have added the ability to "seed" a population when using the GA or LGA in AutoDock. This means we can specify the particular state variables for a member of the initial population using the tran0, quat0 and dihe0 commands in the DPF. This can bias a search, and if the state variables have come from a previous docking and are of a good docked conformation (i.e. low energy), then seeding can dramatically improve the search efficiency of the docking. src/autodock/gencau.cc0000444000017400001520000000323011451462773013204 0ustar mpmgl/* $Id: gencau.cc,v 1.10 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "ranlib.h" Real rcauchy(ConstReal alpha, ConstReal beta) /* ********************************************************************** Real rcauchy(Real alpha, Real beta) GENerate random deviate from a CAUchy distribution Function Generates a single random deviate from a Cauchy distribution with mean, alpha, and parameter, beta. Arguments ********************************************************************** */ { static Real gencau; // scauchy2 is faster than scauchy1 // according to testing involving looping over the scauchy variants and timing each gencau = beta*scauchy2()+alpha; return gencau; } src/autodock/NOTES_xml.txt0000444000017400001520000000260010215672747013745 0ustar mpmgl/* ** Copyright (C) The Scripps Research Institute 2005 ** ** Authors: Alexandre Gillet ** ** $Header: /opt/cvs/autodock/dist305/src/autodock/NOTES_xml.txt,v 1.1 2005/03/15 23:55:19 gillet Exp $ ** $Id: NOTES_xml.txt,v 1.1 2005/03/15 23:55:19 gillet Exp $ ** */ How to get the state variable output in xml document? run autodock with option -s filename ./autodock -p file.dpf -l file.dlg -s file.xml The xml doc structure is the following: %5.2f %5.2f %5.2f %ld %ld %s %.2f %+7.2f or %+11.2e %+7.2f or %+11.2e %+7.2f or %+11.2e %+7.2f or %+11.2e %s >%f %f %f %f %f %f %f %f %f %f %d %.2f src/autodock/gencau.h0000444000017400001520000000166011201134764013040 0ustar mpmgl/* $Id: gencau.h,v 1.3 2009/05/08 23:02:12 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _GENCAU #define _GENCAU #endif src/autodock/PDBQT_tokens.h0000444000017400001520000000637211201134762014036 0ustar mpmgl/* $Id: PDBQT_tokens.h,v 1.3 2009/05/08 23:02:10 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /* pdbqtokens.h */ /****************************************************************************** * Name: pdbqtokens.h * * Function: Defines the tokens for PDBQ parsing. * *Copyright (C) 2009 The Scripps Research Institute. All rights reserved. *----------------------------------------------------------------------------* * Author: Garrett Matthew Morris, The Scripps Research Institute * * Date: 02/28/1995 * *----------------------------------------------------------------------------* * Inputs: none * * Returns: nothing * * Globals: none * *----------------------------------------------------------------------------* * Modification Record * * Date Inits Comments * * 02/28/95 GMM This header added * ******************************************************************************/ #define PDBQ_UNRECOGNIZED (-1) /* PDBQ-file token for unrecognized symbols. */ #define PDBQ_NULL 0 /* PDBQ-file token for '\n' or '\0'. */ #define PDBQ_ROOT 1 /* PDBQ-file token for "ROOT" */ #define PDBQ_ENDROOT 2 /* PDBQ-file token for "ENDROOT". */ #define PDBQ_ATOM 3 /* PDBQ-file token for "ATOM". */ #define PDBQ_HETATM 4 /* PDBQ-file token for "HETATM". */ #define PDBQ_TORS 5 /* PDBQ-file token for "TORS". */ #define PDBQ_BRANCH 6 /* PDBQ-file token for "BRANCH". */ #define PDBQ_ENDBRANCH 7 /* PDBQ-file token for "ENDBRANCH". */ #define PDBQ_ENDTORS 8 /* PDBQ-file token for "ENDTORS". */ #define PDBQ_REMARK 9 /* PDBQ-file token for "REMARK". */ #define PDBQ_CONSTRAINT 10 /* PDBQ-file token for "CONSTRAINT". */ #define PDBQ_BEGIN_RES 11 /* PDBQ-file token for "BEGIN_RES". */ #define PDBQ_END_RES 12 /* PDBQ-file token for "END_RES". */ #define PDBQ_TORSDOF 14 /* PDBQ-file token for "TORSDOF" - torsional degrees of freedom. */ #define PDBQ_CONECT 15 /* PDBQ-file token for "CONECT" - PDB connectivity record. */ src/autodock/parsetypes.cc0000444000017400001520000000716311435600464014143 0ustar mpmgl/* $Id: parsetypes.cc,v 1.6 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include #include #include "parsetypes.h" int parsetypes(char line[], char * words[], const int maxwords) /*utility func for parsing types: caution: modifies "line" in place */ { /******************************************************************************/ /* Name: parsetypes */ /* Function: Parse the AutoGrid types lines */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 02/01/95 (1-feb-1995) */ /*----------------------------------------------------------------------------*/ /* Inputs: line, array of pointers, cut-off number of words */ /* Returns: integer, number of types found or -1 if too many. */ /* Globals: none. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 06/02/03 RH Entered code. */ /******************************************************************************/ char *char_ptr = line; int num_types = 0; /*flag for first word which is always a keyword*/ int found_keyword = 0; while(1) { /*skip spaces*/ while(isspace(*char_ptr)){ char_ptr++; } /*done parsing when get eol 'null' character*/ /* could get null after a space*/ if (*char_ptr == '\0'){ /*return number of 'types' found*/ return num_types; } /* the first word is the keyword not a type*/ if(found_keyword==0){ found_keyword++; } else { /*words is a list of indicies of beginning of 1 or 2 char types*/ /*if there are too many types, return*/ if(num_types >= maxwords) return -1; words[num_types++] = char_ptr; } /*once in a type, skip possible 2nd characters up to a space or null * character*/ while(!isspace(*char_ptr) && *char_ptr!='\0'){ char_ptr++; } /*done parsing when get eol 'null' character*/ /* could get null after a character*/ if(*char_ptr=='\0'){ return num_types; } /*make each 'type' a null terminated string*/ *char_ptr++ = '\0'; } } /* EOF */ src/autodock/README0000444000017400001520000000371512044056136012312 0ustar mpmglAutoDock README $Id: README,v 1.6 2012/10/30 23:01:50 mp Exp $ What is AutoDock? AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. AutoDock actually consists of two main programs: AutoDock performs the docking of the ligand to a set of grids describing the target protein; AutoGrid pre-calculates these grids. In addition to using them for docking, the atomic affinity grids can be visualised. This can help, for example, to guide organic synthetic chemists design better binders. We have also developed a graphical user interface called AutoDockTools, or ADT for short, which amongst other things helps to set up which bonds will treated as rotatable in the ligand and to analyze dockings. AutoDock has applications in: X-ray crystallography; structure-based drug design; lead optimization; virtual screening (HTS); combinatorial library design; protein-protein docking; chemical mechanism studies. Installing AutoDock Read the INSTALL file in this directory for instructions on installing AutoDock. Copying AutoDock Please refer to the file "COPYING" in this directory for more information on copying AutoDock. From CVS ======================= If you've just done a 'cvs co' then here are the commands necessary to make autodock: for ARCHOSV below, substitute your computer type and operating system version, such as "i86Linux2". % autoreconf -i % mkdir ARCHOSV % cd ARCHOSV % ../configure (* see below) % make % (on Windows MINGW, you need to type: rm -rf .deps; ../configure here) % make check ( optional, recommended, requires "python") % make install This will create and install autodock4 executable. Then do the same steps to configure, build, and install autogrid * On Macintosh Mac OS X, use instead "../configure-universalDarwin" if you wish to compile a "universal binary" src/autodock/getInitialState.cc0000444000017400001520000002176012013555435015035 0ustar mpmgl/* $Id: getInitialState.cc,v 1.37 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include "timesys.h" #include "getInitialState.h" #include "trilinterp.h" #include "calculateEnergies.h" extern char *programname; void getInitialState( /* not const */ Real *const Addr_e0total, ConstReal e0max, /* not const */ State *const sInit, /* was qtn0[QUAT] and tor0[MAX_TORS] */ /* not const */ State *const sMinm, /* was qtnMin[QUAT] and torMin[MAX_TORS] */ /* not const */ State *const sLast, /* was qtnLast[QUAT] and torLast[MAX_TORS] */ const Boole B_RandomTran0, const Boole B_RandomQuat0, const Boole B_RandomDihe0, const Real charge[MAX_ATOMS], const Real abs_charge[MAX_ATOMS], const Real qsp_abs_charge[MAX_ATOMS], /* not const */ Real crd[MAX_ATOMS][SPACE], const Real crdpdb[MAX_ATOMS][SPACE], const char atomstuff[MAX_ATOMS][MAX_CHARS], /* not const */ EnergyComponent *peratomE, // output if not NULL - intermolecular energies const EnergyTables *const ptr_ad_energy_tables, const Boole B_calcIntElec, #include "map_declare.h" const int natom, const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const int true_ligand_atoms, const NonbondParam *const nonbondlist, const int ntor, const int tlist[MAX_TORS+1][MAX_ATOMS], const int type[MAX_ATOMS], const Real vt[MAX_TORS][SPACE], const int irun1, const int MaxRetries, ConstReal torsFreeEnergy, const int ligand_is_inhibitor, const int ignore_inter[MAX_ATOMS], const Boole B_include_1_4_interactions, ConstReal scale_1_4, ConstReal scale_eintermol, // input scaling factor for intermolecular energies ConstReal unbound_internal_FE, const GridMapSetInfo *const info, const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, const Unbound_Model ad4_unbound_model, const int outlev, FILE *logFile ) { Real e0total = 0.; Real e0inter = 0.; Real e0intra = 0.; Real e0min = BIG; int retries = 0; register int i = 0; Clock initStart; Clock initEnd; struct tms tms_initStart; struct tms tms_initEnd; EnergyBreakdown eb; /* Store time at start of initialization process... */ initStart = times( &tms_initStart ); retries = 0; if ((B_RandomTran0) || (B_RandomQuat0) || (B_RandomDihe0)) { do { /* ** while e0total, initial energy, is too high, */ /* ** Initialize all state variables... */ if (B_RandomTran0) { sInit->T.x = random_range( info->lo[X], info->hi[X] ); sInit->T.y = random_range( info->lo[Y], info->hi[Y] ); sInit->T.z = random_range( info->lo[Z], info->hi[Z] ); if (outlev >= LOGRUNV) { pr( logFile, "Random initial translation, tran0 %.3f %.3f %.3f\n", sInit->T.x, sInit->T.y, sInit->T.z); } }/*if*/ if (B_RandomQuat0) { sInit->Q = randomQuat(); // generate a uniformly-distributed quaternion if (outlev >= LOGRUNV ) { pr( logFile, "Random initial quaternion, quaternion0 %.3f %.3f %.3f %.3f\n", sInit->Q.x, sInit->Q.y, sInit->Q.z, sInit->Q.w ); // convert from qx,qy,qz,qw to axis-angle (nx,ny,nz,ang) AxisAngle aa = QuatToAxisAngle(sInit->Q); pr( logFile, "Random initial axis-angle, axisangle0 %.3f %.3f %.3f %.1f\n", aa.nx, aa.ny, aa.nz, RadiansToDegrees( aa.ang ) ); } }/*if*/ if ( B_RandomDihe0 && (ntor > 0) ) { if (outlev >= LOGRUNV ) { pr( logFile, "Random initial torsions, ndihe = %d\ndihe0 = ", ntor); } sInit->ntor = ntor; for (i=0; itor[i] = random_range(-180.,180.); if (outlev >= LOGRUNV ) { pr( logFile, "%7.2f ", sInit->tor[i] ); /*in degrees*/ } sInit->tor[i] = DegreesToRadians( sInit->tor[i] ); /*now in radians*/ } if (outlev >= LOGRUNV ) { pr( logFile, "\n"); } }/*if*/ copyState( sMinm, *sInit ); copyState( sLast, *sInit ); /* _________________________________________________________________________ ** ** Initialize the automated docking simulation, ** _________________________________________________________________________ */ initautodock( atomstuff, crd, crdpdb, natom, ntor, sInit, tlist, vt, true_ligand_atoms,outlev, info); e0inter = scale_eintermol * trilinterp( 0, natom, crd, charge, abs_charge, type, map, info, ignore_inter, peratomE, NULL, NULL_ENERGY_BREAKDOWN); e0intra = eintcal( nonbondlist, ptr_ad_energy_tables, crd, Nnb, Nnb_array, group_energy, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, B_have_flexible_residues, outlev, logFile); e0total = e0inter + e0intra; if (e0total < e0min) { /* ** This energy is lower so update ** the initialization minimum-energy state variables, */ e0min = e0total; copyState( sMinm, *sInit ); } /* if ( (e0total > e0max) && ((!B_RandomTran0)||(!B_RandomQuat0)) ) { B_RandomTran0 = TRUE; B_RandomQuat0 = TRUE; } */ ++retries; if ((retries > 0) && (retries < MaxRetries) && (e0total > e0max) && (outlev >= LOGRUNVV)) { pr(logFile, "Initial total energy, e0total = %.3f, too high!\n", e0total); pr(logFile, "Number of attempts = %d (run %d)\n\n", retries, irun1); pr(logFile, "Will try again...\n"); } else if (retries >= MaxRetries) { if(outlev >= LOGRUNVV) pr( logFile, "Sorry, too many retries (%d). Continuing...\n\nWill use the state with the lowest energy found, %.2f\n\n", MaxRetries, e0min); e0total = e0min; copyState( sInit, *sMinm ); break; } fflush( logFile ); } while ( e0total > e0max ); } // endif cnv_state_to_coords( *sInit, vt, tlist, ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); eb = calculateBindingEnergies( natom, ntor, unbound_internal_FE, torsFreeEnergy, B_have_flexible_residues, crd, charge, abs_charge, type, map, info, ignore_inter, peratomE, NULL, nonbondlist, ptr_ad_energy_tables, Nnb, Nnb_array, group_energy, true_ligand_atoms, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, ad4_unbound_model, outlev, logFile); copyState( sMinm, *sInit ); copyState( sLast, *sInit ); if(outlev>=LOGRUNVV) { prInitialState( &eb, natom, true_ligand_atoms, crd, atomstuff, type, peratomE, charge, ligand_is_inhibitor, B_have_flexible_residues, ad4_unbound_model ); initEnd = times( &tms_initEnd ); pr(logFile, "Number of initialization attempts = %d (run %d)\n", retries, irun1); pr(logFile, "Time spent initializing: (Real, CPU, System): "); timesys( initEnd - initStart, &tms_initStart, &tms_initEnd ); } *Addr_e0total = eb.e_inter + eb.e_intra; } /* EOF */ src/autodock/RELEASENOTES0000666000017400001520000010547512062423555013265 0ustar mpmgl============================================================================= AutoDock Release Notes Release 4.2.5.1 (December 2012) ============================================================================= The changes since the 4.2.5 release (11/02/2012): #bug fix 4.2.5 incorrectly calculated part of the intermolecular desolvation energy term; 4.2.5.1 corrects this. All 4.2.5 users should upgrade to 4.2.5.1 and re-do any runs. ============================================================================= AutoDock Release Notes Release 4.2.5 (November 2, 2012) ============================================================================= Please note that the previous general release was 4.2.3, 29 January 2010. The 4.2.4 release (7 July 2010) was a specialized release for "Fight Aids at Home" and other IBM World Community Grid projects. Supported computer platforms in 4.2.5: Linux2 on Intel x86 remains supported, as does Solaris 8 on SPARC. Supported Macintosh platforms are OS X 10.4-10.5 (Tiger and Leopard) on Intel x86 and PowerPC, and OS X 10.6-10.8 (Snow Leopard, Lion, and Mountain Lion) on Intel x86. The executable binaries for Windows on Intel x86 have been built on Windows 5 (XP) and have been tested on Windows 6 and Windows 7. Windows users no longer need to install the CygWin environment, but they may if they like. The changes since the 4.2.3 release (1/29/2010): #new features -: new support for specifying output verbosity ranging from low (-2) up to high (8) with symbolic settings for "outlev" defined in constants.h and used in main.cc -: new automatic calculation of 'about' as the center of the ligand root group -: new WIN32 MinGW portability - replacements for times() and getrusage() -: new desolvation term separate from vdW+Hbond term in epdb "Per-atom Intermolecular Energy Analysis" table -: now intelec is on by default; off if "intelec off" in DPF -: Almost all AutoDock defaults now match defaults supplied by ADT, simplifying PDF files #code inspection and internal interface self-documentation -: We thank Steffen Moeller (steffen_moeller@gmx.de) for his enthusiastic and expert detailed inspection of all function and method calls, in particular identifying "constant" arguments and verifying data type compatibiliy. #improvements -: improved detailed output of Intermolecular Energy Analysis -: increased MAX_RUNS from 256 to 2000 -: improved error detection and termination: replaced exit() by EXIT_SUCCESS/EXIT_FAILURE(win32) or stop(msg) -: increased precision of energy table -: implemented EnergyComponent structures -: integrated call_gs into call_glss -: improved input checking with ga_run/gals_run [Added checks to "ga_run/gals_run" for missing "set_ga" and missing "set_psw1" errors] -: simplified logic so more of the FATAL errors are simply handed to "stop()" -: now set random number seeds at beginning of simanneal execution; output reduced -: new compile-time option to print energy terms for each atom [for debugging] -: AutoDock intramolecular energy smoothing now matches that in AutoGrid -: Consolidated the "side effects" of trilinterp that record per-atom energy components and total energy components into two sets of "EnergyComponent" structures instead of two Real arrays and two pointers to Real. -: developed substitutes for WIN32 MinGW "times()" and "getpid()" -: modified mkTorTree.cc to fill in the root atom information -: Changed 'tlist' declaration to allow space for root atoms at end #bug fixes -: corrected energy breakdown report when using flexible residues -: desolvation energy term is included even for distant pairs (r>nbc) -: corrected eintcal side effects of "outlev" setting -: removed support for unused DPF tokens #autogrid AutoGrid 4.2.5 has no functional changes from AutoGrid 4.2.3. The only significant code changes were those required for porting to Windows.o We added 'copyfilesfromAD', a maintenance script that copies key shared source files from AutoDock to AutoGrid. ============================================================================= AutoDock Release Notes Release 4.2.3 (January 29 2010) ============================================================================= The changes since the 4.2.2.1 release (9/16/2009): Corrected printing of atom records whose element names are two characters long (such as Br). Our thanks to David Lancia for reporting this problem and working with us on the correction. Corrected genetic algorithm gene crossover flaw that slowed search progress for ligands with many torsions. Our thanks to Garrett Morris and Sarnath for reporting this problem and working with us on the correction. AutoGrid 4.2.3 differs from AutoGrid 4.2.2 only in the version number. ============================================================================= AutoDock Release Notes Release 4.2.2.1 (September 16 2009) ============================================================================= Please note that the current distribution's executable programs, autogrid and autodock, were compiled for single precision arithmetic. We believe compiling with double-precision would increase consistency across platforms. (See -DUSE_DOUBLE option in Makefile.am) The changes since the 4.2.2 release (9/9/2009): Updated printout of unbound system's energy when using "epdb" option to correctly set unbound internal energy same_as_bound if appropriate. ============================================================================= AutoDock Release Notes Release 4.2.2 (September 9 2009) ============================================================================= The changes since the 4.2.1 release (6/2009): Makefile.am -in response to bug 1137 reported by Steffen Moeller@gmx.de added Wno-write-strings to Makefile.am and strncpy to setflags.cc calculateEnergies.cc -added setting the flexible residues internal energies to same_as_bound (lines 262-265) after conversations with David, Mike and Garrett eintcal.cc -replaced missing backslash for newlines readPDBQT.cc -fixed bug in flexible residues overcounting number of pieces by changing code so that ROOTs of all flexible residues are in the same rigid piece -changed cut-off for nrigid_piece from MAX_TORS to MAX_TORS + nres to compensate for (unfortunate) fact that each flexible residue has a ROOT setflags.cc -repaired copying argv[2] in param_file_fn -modified lines 183-188 to check for filename length -in response to bug 1137 reported by Steffen Moeller@gmx.de added Wno-write-strings to Makefile.am and strncpy to setflags.cc support.cc -replaced missing backslash for newlines ============================================================================= AutoDock Release Notes Release 4.2.1 (June 9 2009) ============================================================================= The key changes since the 4.0.1 release (5/2007): 1. Improved overall reliability and detection of input file errors. 2. Improved local search. ---------------------------- AD4.1_bound.dat AD4_parameters.dat ---------------------------- NEW FEATURE: -added parameters for G,GA,J and Q atom types used for ring-closure -added parameters for the covalent atom type, "Z". CHANGE: -introduced new "parameter_file" .dat files for AutoDock 4.1 that have the appropriate coefficients for the bound, compact and extended models. The previous default parameter file for AutoDock 4.0 was "AD4_parameters.dat"; the default parameter file for AutoDock 4.2 is "AD4.1_bound.dat". ---------------------------- AUTHORS ---------------------------- CHANGE: -updated the authors list ---------------------------- INSTALL ---------------------------- CHANGE: -copied current version from gnu ---------------------------- Makefile.am ---------------------------- CHANGE: -removed superfluous VERSION_NUM line -set cygwin stacksize and added possible extension for cygwin... we don't really understand why the python-driven tests are not working on cygwin although autodock appears to run ok -changed version to 4.2.1 -removed command mode -changed VERSION_NUM strings from 4.0 to 4.02 and from 4.l to 4.1.1 -removed summarizegrids[c,h] -added check for too many atom types in dpf 'ligand_types' command in parsetypes. -added map_declare.h so type of map (float or double) is independent of 'Real' and not affected by 'USE_DOUBLE' in Makefiles. -changed the target "check" to "test", since "make check" causes an error. This means to test, the developer should use "make test", _not_ "make check". Also changed the "-o" argument to "test_autodock4.py", from "$$outputdir" to "$$outputdir/Tests". -Added the argument "AD4.1_bound.dat" to the new version of "paramdat2h.csh" to compile the "default_parameters.h". Also added two new target, "BUILT_SOURCES", and "CLEANFILES", which depend on "default_parameters.h". -Added stack.{cc,h} to the dependencies required to make AutoDock. -Removed the -DDO_NOT_CROSSOVER_IN_QUAT flags and added -DASSERTQUATOK to "DBUG". -Changed default parameter file from AD4_parameters.dat to AD4.1_bound.dat, and added the new AD4.1 parameter files to EXTRA_DIST. -Rework of Coliny files to use the COLIN 3.0 code. -Fixed bug reported by Qing Zhong, so that "gs.cc" now uses the same compiler and flags as everything else except main.cc, i.e. $(CXXCOMPILE). This means that the option DO_NOT_CROSSOVER_IN_QUAT is now used in gs.cc, and thus ensures distorted geometries cannot be produced by wayward quaternions... Now compiles without the spurious "-g -O2" generated by configure. ---------------------------- NEWS ---------------------------- NEW FEATURE: -added DSG comment on new features ---------------------------- analysis.cc analysis.h ---------------------------- CHANGE: -installed Debian compiler-compatibility patches from Stefan Moeller -Uses calculateBindingEnergies so that if AD4.1_Bound.dat is used, the internal energy of the unbound state can be set to that of the docked state. No longer prints the "NEWDPF ndihe" line, since "ndihe" is deprecated in AutoDock 4. ---------------------------- atom_parameter_manager.cc ---------------------------- CHANGE: -credit Michael Pique for helping to create this code which consist of changes to make it more readable. ---------------------------- autocomm.h ---------------------------- CHANGE: -added a macro-version of assertQuatOK, so that when the assertion fails, the line number and file of where it failed is output, not the assertQuatOK function as it was before. ---------------------------- autoglobal.h ---------------------------- CHANGE: -moved AutoGridHelp into autogrid where it belongs - introduced initial "Unbound_Default" to detect multiple, inconsistent settings of ad4_unbound_model -updated command line arguments including --version -added a new global, ad4_unbound_model, which can take any of the enumerated values of Unbound_Model, namely, { Unbound_Same_As_Bound=0, Extended=1, Compact=2 }. ---------------------------- banner.cc ---------------------------- CHANGE: -replaced version number in banner for ADT1.5.2 compatibility with 3 digits -added -C for copyright notice -changed format string for version_num, increasing it from 4s to 8s -updated banner output in the DLG such that the earlier copyright years matches the header comments (1989 instead of 1991), and the later year matches the current year (2008 instead of 2007). -installed Debian compiler-compatibility patches from Stefan Moeller ---------------------------- calculateEnergies.cc calculateEnergies.h ---------------------------- CHANGE: -added Unbound_Default case -Added calculateBindingEnergies() and related functions, to support the ability to set the internal energy of the unbound state to that of the docked state. ---------------------------- call_glss.cc call_gs.cc gs.cc mapping.cc ---------------------------- CHANGE: -correction of when genotype to phenotype mappings are done -changed so now Individual does mapping of its genotype into its phenotype and inverse_mapping of its phenotype into its genotype -changed argument to msort from 3 to 1 -added an argument to the calling signature, "end_of_branch[]", which can be used to pass in the corresponding branch points for the new Branch Crossover Mode. Added a call to "set_eob( end_of_branch )", a method of thisPop, which is a Population. -added a new integer, "max_numTries", set to 1000, that is used to prevent the generation of the initial population from getting stuck in an infinite loop. The code prints a warning if this maximum number of tries is reached, while trying to create a population which does not have all energies equal. ---------------------------- cmdmode.cc cmdmode.h cmdtokens.h ---------------------------- CHANGE: -removed command mode ---------------------------- coliny.cc coliny.h ---------------------------- CHANGE: -rework of Coliny files to use the COLIN 3.0 code. -misc change to enable conditional compile of AutoDock with the new COLIN 3.0 mechanism. ---------------------------- configure.ac ---------------------------- CHANGE: -changed version to 4.2.1 -pass version_num to setflags -updated version to 4.1.0. -fixed bug reported by Qing Zhong, so that "gs.cc" now uses the same compiler and flags as everything else except main.cc, i.e. $(CXXCOMPILE). This means that the option DO_NOT_CROSSOVER_IN_QUAT is now used in gs.cc, and thus ensures distorted geometries cannot be produced by wayward quaternions... Now compiles without the spurious "-g -O2" generated by configure. ---------------------------- configure_universal_Darwin8 configure_universal_Darwin9 ---------------------------- NEW FEATURE: -new maintenance and distribution tools ---------------------------- conformation_sampler.cc ---------------------------- CHANGE: -changed so now Individual does mapping of its genotype into its phenotype and inverse_mapping of its phenotype into its genotype ---------------------------- constants.h ---------------------------- CHANGE: -introduced initial 'Unbound_Default' to be used to detect multiple, inconsistent settings of ad4_unbound_model -added a guard, using "#ifndef _UNBOUND_MODEL", around the definition of the enum "Unbound_Model", to prevent re-definition errors. -added "Unbound_Model", an enumerated variable, which can have the values { Unbound_Same_As_Bound=0, Extended=1, Compact=2 } ---------------------------- dpftoken.h ---------------------------- CHANGE: -added psw rot scale and tor scale for rho values -added parsing of autodock_parameter_file version and unbound_model -made new token for obsolete token quat0 to give better error messages ---------------------------- getInitialState.cc getInitialState.h ---------------------------- CHANGE: -Uses calculateBindingEnergies so that if AD4.1_Bound.dat is used, the internal energy of the unbound state can be set to that of the docked state. ---------------------------- get_atom_type.cc ---------------------------- CHANGE: -now allocate storage for message variable ---------------------------- gs.cc gs.h ---------------------------- NEW FEATURE: -added a new enum to "Xover_Mode", namely "Branch", and added new code in the crossover method, to support the new "Branch Crossover Mode", where only torsion genes (if any) are recombined, and only those genes that lie within the sub-tree of the torsion tree affected by the first crossover point. The Global Search Genetic Algorithm accesses the end_of_branch[] array using the accessor method get_eob() of the Population object, "original_population". -added slerp and alerp to arithmetic crossover to handle interpolation of rotations and torsion angles gracefully, and to preserve quaternion-magnitudes of 1. -added code to handle uniform crossover of the four genes describing the orientation. CHANGE: -changed so now Individual does mapping of its genotype into its phenotype and inverse_mapping of its phenotype into its genotype -changed line 1091: now if avg==worst, alloc[i] is set to 1/pop_size; added @@ to debug statements lines 1428,1440 -added since MP & GMM added an exit(-1) as a bug check, to catch genes whose indices are not translation, rotation or conformation values. -added several debug statements; made change in translation alpha value, to make it consistent with slerp and alerp. -Modified 2-pt and 1-pt crossover to ensure every call does indeed perform some crossover. -Fixed uniform crossover such that it will not begin to crossover within the rotation genes. -added a "bug check" suggested by MP to catch invalid gene types. -removed the DO_NOT_CROSSOVER_IN_QUAT blocks. -added lines to uniform and arithmetic crossover to set the age of the crossed individuals to 0. ---------------------------- hybrids.h ---------------------------- CHANGE: -added the argument, "int end_of_branch[MAX_TORS]", to the prototypes, call_glss() and call_gs(). ---------------------------- ls.cc ---------------------------- NEW FEATURE: -added psw rot scale and tor scale for rho values CHANGE: -Changed so now Individual does mapping of its genotype into its phenotype and inverse_mapping of its phenotype into its genotype; added use of Boole modified to track whether mapping needs to be done ---------------------------- ls.h ---------------------------- CHANGE: -changed return type of SW from void to Boole ---------------------------- main.cc main.h ---------------------------- NEW FEATURE: -added psw rot scale and tor scale for rho values -added code provided by Stefano Forli which improves the warning message printed to the log file lines ~2108. The new code detects whether the custom rij+epsij values provided for DPF_INTNBP_REQM_EPS command are RING CLOSURE values or not -added named atom pairs to intnb_r_eps and intnb_coeffs to support ring-closing atom types -added exit early if number of maps is not equal to the number of ligand_atom_types plus 2 AND resetting num_maps when fld keyword is read so two sets of maps can be used -Added the "int end_of_branch[MAX_TORS]" array, and the parsing code to detect the new option, "branch", for the "ga_crossover_mode" keyword (in addition to "onept", "twopt", "uniform", and "arithmetic". This is to support the new "Branch" crossover mode, which is designed to exchange only those torsion genes in the sub-tree descending from the first randomly-chosen torsion gene. -Modified the function that reads the ligand and flexible residue PDBQT files, "readPDBQT()", to count the number of non-hydrogen atoms, and return this value. (Previously, the same argument position that this count of heavy atoms now occupies, was used to pass in "Htype", but Htype is no longer used inside "readPDBQT()".) CHANGE: -installed Debian compiler-compatibility patches from Stefan Moeller -updated command line arguments including --version -updated syntax for unbound options following discussion with DSG -added reporting of which unbound model is used for each kind of search -changed interface to setup_parameter_library by adding ad4_unbound_model -added parsing of autodock_parameter_file version and unbound_model -pass version_num to setflags -removed command mode -added 'exit_if_missing_elecmap_desolvmap_about' method to check that these keywords have been found and exit if they are not all there -all filenames are dimensioned to PATH_MAX long, all strings read using sscanf are dimensioned to LINE_LEN -made new token for obsolete token quat0 to give better error messages -Updated the summations for the econf[] array that is used in the analysis() function, and which is reported in the clustering histogram. These summations needed to be updated to be able to handle the "ad4_unbound_model" properly; in this model, the unbound energy must be updated after each docking has finished, to match the internal energy at the end of the docking. -The "epdb" command now uses calculateBindingEnergies so that if AD4.1_Bound.dat is used, the internal energy of the unbound state can be set to that of the docked state. * Also, added a check to see if the number of values specified by the "dihe0" command matches the number of torsions found in the ligand PDBQT (ntor), and prints a warning if they do not match. -Added extra variables and the function call to "initialise_energy_breakdown()" to the DPF_MOVE-case to re-initialise key variables before reading in a new ligand. ALSO: changed version_num to 4.10 (from 4.00) and changed the comment from 4.0 to 4.1 beta. -Changed sscanf from using %1s to %c, thanks to an email from Alexandre Lebedev (alexmlebedev@mail.ru); this solves a bug in the simulated annealing that appeared if the number of rejections, rejs<=255. -Rework of Coliny files to use the COLIN 3.0 code. ---------------------------- mdist.h ---------------------------- NEW FEATURE: -Introduced the "set_minmax(a1, a2, min, max)" macro, to set both the [a1][a2] and [a2][a1] entries in the mindist[][] and maxdist[][] arrays at the same time. Introduced the constant, "BOND_LENGTH_TOLERANCE", with a default value of 0.1 Angstrom, to expand the allowed bond length ranges. Entered an extensive list of values from the "Handbook of Chemistry and Physics" specifying the lower and upper bounds for acceptable bond lengths given the atom types of the two potentially-bonding atoms. This new code is less permissive in creating bonds than the old AutoDock 3 values, which consisted of 0.9 and 2.1 for most atom type pairs. This modification was prompted by a compound with a C-bridged cyclobutane, ZINC01557511, which caused "nonbonds.cc" to try to access bonded[-1][]... CHANGE: -cleaned-up macro; corrected previous incorrect setting of diagonal values; removed 10% of code -explicitly set values of enum ---------------------------- mkNewState.cc ---------------------------- TODO: -TODO 5/1/2009: should call slerp to scale down by qtwStep" ---------------------------- mkTorTree.cc ---------------------------- CHANGE: -moved error message for too many torsions earlier ---------------------------- mkdisttars ---------------------------- NEW FEATURE: -new maintenance and distribution tools ---------------------------- nonbonds.cc ---------------------------- NEW FEATURE: -Several changes have been made to improve the bond and nonbond detection algorithm. Now, atoms that can potentially form bonds are sorted by distance first, so that the shortest candidate bonds are added first. There is now a check to stop adding bonds when the maximum number of bonds is reached. The bonded[][] array values are now validated before they are used in the for-l loop, to make sure they are not less than 0. There are new debugging print statements that can be triggered with the "-d" flag. The new algorithm, in conjunction with the new bond length values in the file "mdist.h", now correctly handles ZINC01557511, a compound with a C-bridged cyclobutane that was previously causing the code to attempt to access bonded[-1][]. ---------------------------- paramdat2h.csh ---------------------------- NEW FEATURE: -compiles and builds both autodock4 and autodock4_0 with appropriate default parameter libraries. Reports which one is being used in dlg file. -changed paramdat2h.csh to now take one argument, the name of the parameter library. -changed the default parameter library file from "AD4_parameters.dat" to "AD4.1_bound.dat". ---------------------------- parameters.h ---------------------------- NEW FEATURE: -Introduced a new macro, "is_hydrogen_type(t)", that takes a found_parm->autogrid_type and returns true if the type is a hydrogen atom type, namely "H", "HD" or "HS". ---------------------------- parse_PDBQT_line.cc ---------------------------- NEW FEATURE: -added detection of USER records, mapping to PDBQ_NULL. -now returns PDBQ_UNRECOGNIZED instead of PDBQ_NULL, when it cannot identify the token. ---------------------------- parse_com_line.cc parse_com_line.h ---------------------------- DEPRECATED: -removed command mode ---------------------------- parse_dpf_line.cc ---------------------------- CHANGE: -removed unnecessary numbering -added unbound_energy token; removed reminder about NUM_LEXEMES -added parsing of autodock_parameter_file version and unbound_model -made new token for obsolete token quat0 to give better error messages ---------------------------- parse_param_line.cc ---------------------------- CHANGE: -added the new keyword/token pair, {"FE_unbound_model", PAR_UNBOUND}, to the parser. ---------------------------- parsetypes.cc ---------------------------- CHANGE: -Added check for too many atom types in dpf 'ligand_types' command in parsetypes. Added map_declare.h so type of map (float or double) is independent of 'Real' and not affected by 'USE_DOUBLE' in Makefiles. ---------------------------- partokens.h ---------------------------- CHANGE: -added a new token, PAR_UNBOUND. ---------------------------- printEnergies.cc ---------------------------- CHANGE: -installed Debian compiler-compatibility patches from Stefan Moeller -changed printout of receptor internal energy: previously only the total was reported. Now the moving-fixed and moving-moving components of the internal energy of the receptor are printed ---------------------------- qmultiply.cc ---------------------------- NEW FEATURE: -added quatDifferenceToAngle and quatDifferenceToAngleDeg methods; modified assert line 203 increasing 1 to 1.001 -Introduced a new slerp function adapted from an implementation by John Ratcliff to replace the previous slerp by Martin Baker; the previous slerp caused problems with arithmetic-crossover-based dockings that used typical numbers of energy evaluations, but not with our "unit" tests which are extremely short dockings. The slerp based on the implementation from Martin Baker has been renamed "slerp1". -Added two new functions, alerp(a,b,fract) and a_range_reduction(a), which are used to interpolate (torsion) angles, such that the interpolation gives a if fract=0, b if fract=1, and some fraction of the smaller difference between a and b (note that the difference between two range-reduced angles can be either greater than 180 or less than 180 degrees, and we want to interpolate along the delta that is smaller than 180 degrees. E.g. the average, i.e. fract=0.5, of 1 and 359 degrees should be 0 deg, not 180 deg.) There is a test in one of the added comments, note, of alerp for a wide range of a and b values. CHANGE: -commented out the assertQuatOK function, since the macro version was introduced in autocomm.h, to permit better reporting of where the assertion failed. Added a warning for the DEBUG_MUTATION directive in slerp(), to alert if theta is 180 degrees when the two quaternions are opposite. Added a comment to clarify that when fract==0, alerp returns a. ---------------------------- qmultiply.h ---------------------------- NEW FEATURE: -added quatDifferenceToAngle and quatDifferenceToAngleDeg declarations -Introduced a new slerp function adapted from an implementation by John Ratcliff to replace the previous slerp by Martin Baker; the previous slerp caused problems with arithmetic-crossover-based dockings that used typical numbers of energy evaluations, but not with our "unit" tests which are extremely short dockings. The slerp based on the implementation from Martin Baker has been renamed "slerp1". CHANGE: -commented out the prototype for assertQuatOK(). Better to use the macro version in autocomm.h. -added prototypes for alerp(a,b,fract) and a_range_reduction(a), which are for interpolating angles and "mod"-ing angles. ---------------------------- readPDBQT.cc ---------------------------- NEW FEATURE: -added new code that uses stacks, in particular stack_push(int) and stack_pop(), to build up the "end_of_branch[]" array, which is used in the new "Branch Crossover Mode" offered in the GA and Lamarckian GA search methods. The intention of the branch crossover mode is to exchange only those torsion genes in the sub-tree descending from the first crossover point. -modified the function that reads the ligand and flexible residue PDBQT files, "readPDBQT()", to count the number of non-hydrogen atoms, and return this value. (Previously, the same argument position that this count of heavy atoms now occupies, was used to pass in "Htype", but Htype is no longer used inside "readPDBQT()".) other PDBQT_ tokens. CHANGE: -increased QTOL from .005 to .05; softened warning message -corrected ROOT logic for flexible residues -repaired and clarified detection of end_of_branch entries by adding a separate array 'branch_last_piece': now the root is numbered piece one and the rigid pieces moved by torsions are numbered starting at two; removed 'stack_size' (which should have been stack_depth anyway) and 'top' from debug statements; updated DEBUG: indicies; added code to catch error and exit if parent <0 -added code to check that each of the fields is read correctly in readPDBQLine. Now checks that each ATOM/HETATM line in the PDBQT file is at least 78 characters long; if not, the parser now exits with a fatal error. The warning if an atom type is not found is now much more informative, now advising the user to check the "ligand_types" line and to add a "map" line to the DPF. The parser now explicitly handles all the tokens that can be returned by the parse_PDBQT_line function. There is now a warning if an unrecognised token is found in the PDBQT file. The code that handled BEGIN_RES records has now been mostly moved into a case block, alongside the ---------------------------- read_parameter_library.cc read_parameter_library.h ---------------------------- CHANGE: -installed Debian compiler-compatibility patches from Stefan Moeller -removed unused extern variable -added warning to PAR_UNBOUND in setup_parameter_library -added reporting of which unbound model is used for each kind of search -changed interface to setup_parameter_library by adding ad4_unbound_model -replaced determining version number using 'strcmp' with 'string_begins_with' to support the new longer version number format: #.#.3 -added a print statement to record the error message in the logFile, if the FN_parameter_library cannot be opened. ---------------------------- rep.cc ---------------------------- CHANGE: -added lines to set low and high from init_low and init_high, supplied in the constructor form ConstrainedRealVector:: ConstrainedRealVector(int num_els, double init_low, double init_high). ---------------------------- rep_constants.h ---------------------------- CHANGE: -added definitions for Y_TRANSLATION_INDEX, is_first_rotation_index(i) and is_within_rotation_index(i). -added a macro to determine if the index of a gene is part of the conformation, i.e. a torsion gene. (is_conformation_index(i)) ---------------------------- setflags.cc setflags.h ---------------------------- CHANGE: -added include banner to get to show_warranty and show_copyright -added -C for copyright notice -updated command line arguments including --version -pass version_num to setflags -removed command mode -added setlinebuf to ensure output even if program crashes ---------------------------- simanneal.cc ---------------------------- CHANGE: -updated the summations for the econf[] array that is used in the analysis() function, and which is reported in the clustering histogram. These summations needed to be updated to be able to handle the "ad4_unbound_model" properly; in this model, the unbound energy must be updated after each docking has finished, to match the internal energy at the end of the docking. ---------------------------- stack.cc ---------------------------- NEW FEATURE: -Added new code to handle integer stacks, kindly contributed by Mike Pique. Added new code to test the stack code. ---------------------------- support.cc support.h ---------------------------- NEW FEATURE: -changed so now Individual does mapping of its genotype into its phenotype and inverse_mapping of its phenotype into its genotype; in both cases returns a reference to itself; added a check for self-assignment -improved bounds checking in heap sort (Population::msort) -added for exit(), which needs to be included on some(?) systems. -added "end_of_branch[MAX_TORS]" to the Population class, the logic being that every Individual in the Population is the same, so rather than add the overhead to all the Individuals, we added it to the Population. Also introducted two new methods, set_eob() and get_eob(), to set the end_of_branch[] array, and get values given a key torsion number. These changes are to support the new "Branch Crossover mode". ---------------------------- usage.cc ---------------------------- CHANGE: -updated command line arguments including --version ---------------------------- version.h ---------------------------- CHANGE: -pass version_num to setflags -version numbers changed to match autoconf version numbers. ---------------------------- writePDBQT.cc ---------------------------- CHANGE: -correction to handling of 2 letter atom names provided by Stefano Forli -uses calculateBindingEnergies so that if AD4.1_Bound.dat is used, the internal energy of the unbound state can be set to that of the docked state. -to accommodate writing names of atoms with 2 character elements correctly, increased by one indicies on lines 114: 14->15, 9->10; 132 and 133: 14->15, 9->10;280 and 281:13->14;lines 288 and 289:13->12, 8->9; line 326:14->15; lines 328 and 329:13->14 src/autodock/parsetypes.h0000444000017400001520000000177611435600464014011 0ustar mpmgl/* $Id: parsetypes.h,v 1.4 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _PARSETYPES #define _PARSETYPES int parsetypes( char line[], char * words[], const int maxwords); #endif src/autodock/alea.cc0000666000017400001520000000073111535327034012646 0ustar mpmgl#include "alea.h" #include #include #include double alea(ConstDouble a, ConstDouble b) { //random number (uniform distribution) in [a b] double r ; r = (double)rand(); r = r / RAND_MAX; return a + r * (b-a); } int alea_integer(const int a, const int b) { // Integer random number in [a b] int ir; double r; r = alea(0, 1); ir= (int)(a + r*(b+1-a)); if (ir>b) ir = b; return ir; } src/autodock/partokens.h0000444000017400001520000000462411201134767013612 0ustar mpmgl/* $Id: partokens.h,v 1.4 2009/05/08 23:02:15 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /****************************************************************************** * Name: partoken.h * * Function: Define tokens for parsing AutoDock atomic parameter files * *Copyright (C) 2009 The Scripps Research Institute. All rights reserved. *----------------------------------------------------------------------------* * Author: Garrett Matthew Morris, The Scripps Research Institute * * Date: 08/03/2005 * *----------------------------------------------------------------------------* * Inputs: none * * Returns: nothing * * Globals: none * *----------------------------------------------------------------------------* * Modification Record * * Date Inits Comments * * 08/03/05 GMM Created * ******************************************************************************/ #ifndef PAR_TOKENS #define PAR_TOKENS #define PAR_ -1 #define PAR_NULL 0 #define PAR_VDW 1 #define PAR_HBOND 2 #define PAR_ESTAT 3 #define PAR_DESOLV 4 #define PAR_TORS 5 #define PAR_ATOM_PAR 6 #define PAR_COMMENT 7 #define PAR_UNBOUND 8 #endif /* EOF */ src/autodock/alea.h0000666000017400001520000000031611535327034012507 0ustar mpmgl#include #include #include #include "typedefs.h" double alea( ConstDouble a, ConstDouble b); int alea_integer(const int a, const int b); src/autodock/getInitialState.h0000444000017400001520000000600012013555435014665 0ustar mpmgl/* $Id: getInitialState.h,v 1.23 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef GETINITIALSTATE #define GETINITIALSTATE #include "constants.h" #include "qmultiply.h" #include "stateLibrary.h" #include "initautodock.h" #include "trilinterp.h" #include "eintcal.h" #include "cnv_state_to_coords.h" #include "prInitialState.h" #include "timesys.h" void getInitialState( /* not const */ Real *const Addr_e0, ConstReal e0max, /* not const */ State *const sInit, /* not const */ State *const sMin, /* not const */ State *const sLast, const Boole B_RandomTran0, const Boole B_RandomQuat0, const Boole B_RandomDihe0, const Real charge[MAX_ATOMS], const Real abs_charge[MAX_ATOMS], const Real qsp_abs_charge[MAX_ATOMS], /* not const */ Real crd[MAX_ATOMS][SPACE], const Real crdpdb[MAX_ATOMS][SPACE], const char atomstuff[MAX_ATOMS][MAX_CHARS], EnergyComponent *peratomE, // output if not NULL - intermolecular energies const EnergyTables *const ptr_ad_energy_tables, const Boole B_calcIntElec, #include "map_declare.h" const int natom, const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const int true_ligand_atoms, const NonbondParam *const nonbondlist, const int ntor, const int tlist[MAX_TORS+1][MAX_ATOMS], const int type[MAX_ATOMS], const Real vt[MAX_TORS][SPACE], const int irun1, const int MaxRetries, ConstReal torsFreeEnergy, const int ligand_is_inhibitor, const int ignore_inter[MAX_ATOMS], const Boole B_include_1_4_interactions, ConstReal scale_1_4, ConstReal scale_eintermol, ConstReal unbound_internal_FE, const GridMapSetInfo *const info, const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, const Unbound_Model ad4_unbound_model, const int outlev, FILE *logFile ); #endif src/autodock/analysis.cc0000444000017400001520000003514012013555435013563 0ustar mpmgl/* $Id: analysis.cc,v 1.54 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include "constants.h" #include "structs.h" #include "getpdbcrds.h" #include "stateLibrary.h" #include "cnv_state_to_coords.h" #include "sort_enrg.h" #include "cluster_analysis.h" #include "prClusterHist.h" #include "getrms.h" #include "calculateEnergies.h" #include "print_rem.h" #include "strindex.h" #include "print_avsfld.h" #include "printEnergies.h" #include "analysis.h" #include "eintcal.h" #include "eintcalPrint.h" extern int keepresnum; extern char dock_param_fn[]; extern char *programname; void analysis( const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const int true_ligand_atoms, const char atomstuff[MAX_ATOMS][MAX_CHARS], const Real charge[MAX_ATOMS], const Real abs_charge[MAX_ATOMS], const Real qsp_abs_charge[MAX_ATOMS], const Boole B_calcIntElec, ConstReal clus_rms_tol, const Real crdpdb[MAX_ATOMS][SPACE], const EnergyTables *ptr_ad_energy_tables, //const #include "map_declare.h" const Real econf[MAX_RUNS], const int irunmax, const int natom, const NonbondParam *nonbondlist, const int nconf, const int ntor, State hist[MAX_RUNS], // modified in analysis.cc (hack) const char *smFileName, const Real sml_center[SPACE], const Boole B_symmetry_flag, const Boole B_unique_pair_flag, const int tlist[MAX_TORS+1][MAX_ATOMS], const int type[MAX_ATOMS], const Real vt[MAX_TORS][SPACE], const char *FN_rms_ref_crds, ConstReal torsFreeEnergy, const Boole B_write_all_clusmem, const int ligand_is_inhibitor, const int ignore_inter[MAX_ATOMS], const Boole B_include_1_4_interactions, ConstReal scale_1_4, ConstReal unbound_internal_FE, const GridMapSetInfo *const info, const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, const Boole B_rms_atoms_ligand_only, const Unbound_Model ad4_unbound_model, const Boole B_rms_heavy_atoms_only, const int h_index, const int outlev, FILE *logFile ) { /* register int imol = 0; */ char filename[PATH_MAX]; char *label; static Real clu_rms[MAX_RUNS][MAX_RUNS]; static Real crdSave[MAX_RUNS][MAX_ATOMS][SPACE]; static Real crd[MAX_ATOMS][SPACE]; static EnergyComponent peratomE[MAX_ATOMS]; // Real lo[3]; static Real ref_crds[MAX_ATOMS][SPACE]; static Real ref_rms[MAX_RUNS]; Real torDeg = 0.; Real modtorDeg = 0.; Real MaxValue = 99.99; int c = 0; int c1 = 0; static int cluster[MAX_RUNS][MAX_RUNS]; int i1=1; int indpf = 0; static int isort[MAX_RUNS]; int ncluster = 1; int num_in_clu[MAX_RUNS]; int off[VECLENMAX]; int ref_natoms = -1; int veclen = 0; int kmax = 0; int n_rms_atoms = 0; register int i = 0; register int j = 0; register int k = 0; register int t = 0; State save; pr( logFile, "\n\t\tCLUSTER ANALYSIS OF CONFORMATIONS\n\t\t_________________________________\n\nNumber of conformations = %d\n", nconf ); // Initialise these arrays for (j = 0; j < MAX_RUNS; j++) { num_in_clu[j] = 0; isort[j] = j; for (i = 0; i < MAX_RUNS; i++) { cluster[j][i] = 0; } } // Set the number of atoms to cluster on pr( logFile, "\n"); if (B_rms_atoms_ligand_only == TRUE) { // use only the ligand atoms for clustering n_rms_atoms = true_ligand_atoms; pr( logFile, "RMSD cluster analysis will be performed using the ligand atoms only (%d / %d total atoms).\n", n_rms_atoms, natom); } else { // use all the moving atoms in the receptor plus the ligand atoms for clustering n_rms_atoms = natom; pr( logFile, "RMSD cluster analysis will be performed using all the moving atoms in the receptor\n plus the ligand atoms (%d / %d total atoms).\n", n_rms_atoms, natom); } // Read in reference coordinates... if (strncmp(FN_rms_ref_crds,"unspecified filename",20) != 0) { if ((ref_natoms = getpdbcrds( FN_rms_ref_crds, ref_crds)) == -1) { fprintf( logFile, "%s: Problems while reading the ligand reference coordinates file \"%s\".\n", programname, FN_rms_ref_crds); fprintf( logFile, "%s: Will attempt to use the input ligand PDBQT coordinates as reference instead.\n", programname); } else if (ref_natoms != natom) { // intention is to compare the number of reference atoms with the number of atoms we are comparing // if receptor is flexible, natom will include both the receptor and ligand atoms, but if the // receptor is rigid, natom will be equal to true_ligand_atoms. pr( logFile, "%s: ERROR! Wrong number of atoms in reference structure.\n", programname); pr( logFile, "%s: The reference structure should consist of only the ligand atoms.\n", programname); pr( logFile, "%s: Input ligand PDBQT structure has %d atoms, but reference structure has %d atoms.\n\n", programname, true_ligand_atoms, ref_natoms); ref_natoms = -1; } } // Generate coordinates for each final transformation, for ( k=0; k= LOGRUNVV) { fprintf( logFile, "\nState hist[%d] ", k); // no newline so will flow into STATE VARIABLES: // pass center to printState - could be improved MPique 2010 hist[k].Center.x = sml_center[X]; hist[k].Center.y = sml_center[Y]; hist[k].Center.z = sml_center[Z]; printState( logFile, hist[k], 2 ); } copyState( &save, hist[k] ); cnv_state_to_coords( save, vt, tlist, ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); /* Save coordinates in crdSave array... */ // MP TODO why not just pass crdSave[k] to cnv_state_to_coords? (void)memcpy(crdSave[k], crd, natom*SPACE*sizeof(Real)); } /*k*/ // Sort conformations by energy and perform cluster analysis, if (nconf > 1) { sort_enrg( econf, isort, nconf ); // NOTE: We are clustering on only the ligand atoms, regardless // of flexibility in the receptor sidechains... ncluster = cluster_analysis( clus_rms_tol, cluster, num_in_clu, isort, nconf, n_rms_atoms, type, crdSave, crdpdb, sml_center, clu_rms, B_symmetry_flag, B_unique_pair_flag, ref_crds, ref_natoms, ref_rms, B_rms_heavy_atoms_only, h_index); if (outlev >= LOGMIN) { pr( logFile, "\nOutputting structurally similar clusters, ranked in order of increasing energy.\n" ); if (outlev >= LOGMINCLUST ) { prClusterHist( ncluster, irunmax, clus_rms_tol,num_in_clu, cluster, econf, clu_rms, ref_rms); } pr( logFile, "\n\tLOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTER"); pr( logFile, "\n\t___________________________________________________\n\n\n" ); if (keepresnum > 0 ) { pr( logFile, "\nKeeping original residue number (specified in the input PDBQ file) for outputting.\n\n"); } else { pr( logFile, "\nResidue number will be set to the conformation's cluster rank.\n\n"); } } } else { pr( logFile, "\nSorry! Unable to perform cluster analysis, because not enough conformations were generated.\n" ); ncluster = 1; ref_rms[0] = getrms( crd, ref_crds, B_symmetry_flag, B_unique_pair_flag, n_rms_atoms, type, B_rms_heavy_atoms_only, h_index); clu_rms[0][0] = 0.; num_in_clu[0] = 1; cluster[0][0] = 0; } flushLog; // For each cluster, i for (i = 0; i < ncluster; i++) { i1 = i + 1; // c = cluster[i][0]; if (B_write_all_clusmem) { kmax = num_in_clu[i]; } else { kmax = 1; /* write lowest-energy only */ } // For each member, k, of this cluster for (k = 0; k < kmax; k++) { c = cluster[i][k]; c1 = c + 1; (void)memcpy(crd, crdSave[c], natom*SPACE*sizeof(Real)); EnergyBreakdown eb; eb = calculateBindingEnergies( natom, ntor, unbound_internal_FE, torsFreeEnergy, B_have_flexible_residues, crd, charge, abs_charge, type, map, info, ignore_inter, peratomE, NULL, nonbondlist, ptr_ad_energy_tables, Nnb, Nnb_array, group_energy, true_ligand_atoms, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, ad4_unbound_model, outlev, logFile); if(outlev >= LOGMIN) { AxisAngle aa = QuatToAxisAngle(hist[c].Q); print_rem( logFile, i1, num_in_clu[i], c1, ref_rms[c]); // see also writePDBQT for similar code // we use here the newer group_energy in place of the legacy "emap_total" and "elec_total" // to handle the flex res cases cleanly MP 2012 printEnergies( &eb, "USER ", ligand_is_inhibitor, // emap_total, elec_total, group_energy->inter_moving_fixed.vdW_Hb + group_energy->inter_moving_fixed.desolv, group_energy->inter_moving_fixed.elec, B_have_flexible_residues, // next two terms are meaningful only if have flexible residues... group_energy->inter_moving_moving.vdW_Hb + group_energy->inter_moving_moving.desolv, group_energy->inter_moving_moving.elec, ad4_unbound_model); pr( logFile, "USER \n"); pr( logFile, "USER DPF = %s\n", dock_param_fn); pr( logFile, "USER NEWDPF move\t%s\n", smFileName ); pr( logFile, "USER NEWDPF about\t%f %f %f\n", sml_center[X],sml_center[Y],sml_center[Z]); pr( logFile, "USER NEWDPF tran0\t%f %f %f\n", hist[c].T.x, hist[c].T.y, hist[c].T.z ); pr( logFile, "USER NEWDPF axisangle0\t%f %f %f %f\n", aa.nx, aa.ny, aa.nz, RadiansToDegrees(aa.ang) ); pr( logFile, "USER NEWDPF quaternion0\t%f %f %f %f\n", hist[c].Q.x, hist[c].Q.y, hist[c].Q.z, hist[c].Q.w ); if (ntor > 0) { pr( logFile, "USER NEWDPF dihe0\t" ); for ( t = 0; t < hist[c].ntor; t++ ) { torDeg = RadiansToDegrees(hist[c].tor[t]); modtorDeg = ModDeg(torDeg); pr( logFile, "%.2f ", WrpDeg(modtorDeg) ); }/*t*/ pr( logFile, "\n" ); }/*if*/ pr( logFile, "USER \n"); flushLog; } if (outlev > LOGMIN) { if (keepresnum > 0) { // Log File PDBQ coordinates [ pr( logFile, "USER x y z vdW Elec q RMS \n" ); // TODO output the ROOT, ENDROOT, BRANCH, ENDBRANCH, TORS records... for (j = 0; j < natom; j++) { print_PDBQT_atom_resstr( logFile, "", j, atomstuff[j], crd, min(peratomE[j].vdW_Hb+peratomE[j].desolv, MaxValue), min(peratomE[j].elec, MaxValue), charge[j],"", ""); pr(logFile," %6.3f\n", ref_rms[c]); } //] } else { // Log File PDBQ coordinates [ // TODO output the ROOT, ENDROOT, BRANCH, ENDBRANCH, TORS records... pr( logFile, "USER Rank x y z vdW Elec q RMS \n"); for (j = 0; j < natom; j++) { print_PDBQT_atom_resnum( logFile, "", j, atomstuff[j], i1, crd, min(peratomE[j].vdW_Hb+peratomE[j].desolv, MaxValue), min(peratomE[j].elec, MaxValue), charge[j],"", ""); pr(logFile," %6.3f\n", ref_rms[c]); }/*j*/ //] }/*if*/ } pr( logFile, "TER\n" ); pr( logFile, "ENDMDL\n" ); // End of outputting coordinates of this "MODEL"... if(outlev >= LOGNBINTE ){ // Print detailed breakdown of internal energies of all non-bonds (void) eintcalPrint(nonbondlist, ptr_ad_energy_tables, crd, Nnb, Nnb_array, group_energy, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, B_have_flexible_residues, natom, type, info->atom_type_name, outlev, logFile); } flushLog; } /*k*/ } /*i (Next cluster.) */ pr( logFile, "\n\n" ); if(outlev >= LOGFORADT) { // AVS Field file off[0]=5; off[1]=6; off[2]=7; off[3]=8; off[4]=9; off[5]=10; if (keepresnum > 0) { off[6]=11; veclen = 7; label = "x y z vdW Elec q RMS"; } else { off[6]=4; off[7]=11; veclen = 8; label = "x y z vdW Elec q Rank RMS"; } indpf = strindex( dock_param_fn, ".dpf" ); strncpy( filename, dock_param_fn, (size_t)indpf ); filename[ indpf ] = '\0'; strcat( filename, ".dlg.pdb" ); print_avsfld( logFile, veclen, natom, ncluster, off, 12, label, filename ); } } /* EOF */ src/autodock/get_atom_type.cc0000444000017400001520000000474311435600463014604 0ustar mpmgl/* $Id: get_atom_type.cc,v 1.10 2010/08/27 00:05:07 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "get_atom_type.h" #include "structs.h" #include "autocomm.h" #include "print_2x.h" #include "atom_parameter_manager.h" extern char *programname; extern FILE *logFile; extern int debug; // get_atom_type - returns integer atom type (0 or greater) or -1 for unknown // As of 2010-06, no longer covers up failure to find atom type int get_atom_type( const char aname[] ) { const ParameterEntry * /* not const */ found_parm; ParameterEntry thisparm; int map_index = -1; int bond_index = -1; char message[512]; // "map_index" is used as an index into the "map" array, // to look up the correct energies in the current grid cell, // thus: map[][][][map_index] // AutoGrid 4 Typing found_parm = apm_find(aname); if (found_parm != NULL) { strcpy(thisparm.autogrid_type, aname); map_index = found_parm->map_index; bond_index = found_parm->bond_index; if (debug > 0) { (void) fprintf( logFile, "Found parameters for ligand atom named %s, atom type \"%s\", grid map index = %d\n", aname, found_parm->autogrid_type, found_parm->map_index ); } } else { // We could not find this parameter -- return error here prStr( message, "\n%s: *** WARNING! Unknown ligand atom type \"%s\" found. You should add parameters for it to the parameter library first! ***\n\n", programname, aname); pr_2x( stderr, logFile, message ); } // /--AutoGrid4 return (map_index); } /* EOF */ src/autodock/analysis.h0000444000017400001520000000641111741743022013422 0ustar mpmgl/* $Id: analysis.h,v 1.28 2012/04/13 06:22:10 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include "constants.h" #include "getpdbcrds.h" #include "stateLibrary.h" #include "cnv_state_to_coords.h" #include "sort_enrg.h" #include "cluster_analysis.h" #include "prClusterHist.h" #include "getrms.h" #include "eintcal.h" #include "trilinterp.h" #include "print_rem.h" #include "strindex.h" #include "print_avsfld.h" #ifndef ANALYSIS #define ANALYSIS void analysis( const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const int true_ligand_atoms, const char atomstuff[MAX_ATOMS][MAX_CHARS], const Real charge[MAX_ATOMS], const Real abs_charge[MAX_ATOMS], const Real qsp_abs_charge[MAX_ATOMS], const Boole B_calcIntElec, ConstReal clus_rms_tol, const Real crdpdb[MAX_ATOMS][SPACE], const EnergyTables *ptr_ad_energy_tables, #include "map_declare.h" const Real econf[MAX_RUNS], const int irunmax, const int natom, const NonbondParam *nonbondlist, const int nconf, const int ntor, State hist[MAX_RUNS], // modified in analysis.cc (hack) const char *smFileName, const Real sml_center[SPACE], const Boole B_symmetry_flag, const Boole B_unique_pair_flag, const int tlist[MAX_TORS+1][MAX_ATOMS], const int type[MAX_ATOMS], const Real vt[MAX_TORS][SPACE], const char *rms_ref_crds, ConstReal torsFreeEnergy, const Boole B_write_all_clusmem, const int ligand_is_inhibitor, const int ignore_inter[MAX_ATOMS], const Boole B_include_1_4_interactions, ConstReal scale_1_4, ConstReal unbound_internal_FE, const GridMapSetInfo *const info, const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, const Boole B_rms_atoms_ligand_only, const Unbound_Model ad4_unbound_model, const Boole B_rms_heavy_atoms_only, const int h_index, const int outlev, FILE *logFile ); #endif src/autodock/get_atom_type.h0000444000017400001520000000200111407030254014421 0ustar mpmgl/* $Id: get_atom_type.h,v 1.6 2010/06/19 02:51:24 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef GET_ATOM_TYPE #define GET_ATOM_TYPE #include "autocomm.h" int get_atom_type( const char aname[] ); #endif src/autodock/atom_parameter_manager.cc0000444000017400001520000000323311451462773016437 0ustar mpmgl/* $Id: atom_parameter_manager.cc,v 1.5 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #define MAXKEY (256*256) #include #include #include "structs.h" // needed for ParameterEntry structure #include "atom_parameter_manager.h" typedef ParameterEntry PE; static PE *dictionary[MAXKEY]; static unsigned int hash(const char key[]) { switch (strlen(key)) { case 0: return 0; case 1: return (unsigned int)key[0]; default: return (unsigned int)key[0] + 256*(unsigned int)key[1]; } } void apm_enter(const char key[], const PE& value) { if (dictionary[hash(key)] == NULL) { dictionary[hash(key)] = (PE *) calloc(1, sizeof(PE)); } *(dictionary[hash(key)]) = value; // this replaces, as well as inserts return; } PE * apm_find(const char key[]) { return dictionary[hash(key)]; } src/autodock/getpdbcrds.cc0000444000017400001520000000473511435600463014066 0ustar mpmgl/* $Id: getpdbcrds.cc,v 1.7 2010/08/27 00:05:07 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include "getpdbcrds.h" extern FILE *logFile; extern char *programname; int getpdbcrds( const char *const rms_ref_crds_FN, /* not const */ Real ref_crds[MAX_ATOMS][SPACE] ) { int ii=0; int natoms=0; char line[LINE_LEN]; char str[4][WORDLEN]; char rec5[5]; FILE *rms_ref_FilePtr; if ( !openfile( rms_ref_crds_FN, "r", &rms_ref_FilePtr )) { fprintf( logFile, "%s: ERROR! Sorry, could not open file \"%s\" for reading.\n", programname, rms_ref_crds_FN ); return -1; } pr (logFile, "\nRMS Reference Coordinates from \"%s\":-\n\n", rms_ref_crds_FN); while ( fgets(line, LINE_LEN, rms_ref_FilePtr) != NULL ) { for (ii = 0; ii < 4; ii++) { rec5[ii] = (char)tolower( (int)line[ii] ); } if (equal(rec5,"atom",4) || equal(rec5,"heta",4)) { if (natoms < MAX_ATOMS) { sscanf( &line[30], "%s %s %s", str[X], str[Y], str[Z] ); ref_crds[natoms][X] = atof( str[X] ); ref_crds[natoms][Y] = atof( str[Y] ); ref_crds[natoms][Z] = atof( str[Z] ); pr (logFile, "Atom %5d, x,y,z = %8.3f %8.3f %8.3f\n", natoms+1, ref_crds[natoms][X], ref_crds[natoms][Y], ref_crds[natoms][Z]); } else { fprintf( logFile, "%s: ERROR! Sorry, too many atoms in file \"%s\"\n", programname, rms_ref_crds_FN ); return -1; } ++natoms; } /* End if "atom" or "heta" */ } /* End while there's a line to read... */ /* Close the reference coordinates file... */ (void) fclose(rms_ref_FilePtr); return natoms; } /* EOF */ src/autodock/atom_parameter_manager.h0000444000017400001520000000212611451462773016301 0ustar mpmgl/* $Id: atom_parameter_manager.h,v 1.4 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _APM_PROTOTYPES # define _APM_PROTOTYPES # include "structs.h" void apm_enter(const char key[], const ParameterEntry& value); ParameterEntry * apm_find(const char key[]); #endif src/autodock/getpdbcrds.h0000444000017400001520000000212011435600463013712 0ustar mpmgl/* $Id: getpdbcrds.h,v 1.7 2010/08/27 00:05:07 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef GETPDBCRDS #define GETPDBCRDS #include "constants.h" #include "openfile.h" int getpdbcrds( const char *const rms_ref_crds_FN, /* not const */ Real ref_crds[MAX_ATOMS][SPACE] ); #endif src/autodock/autocomm.h0000444000017400001520000001462511743166062013436 0ustar mpmgl/* $Id: autocomm.h,v 1.23 2012/04/17 04:06:10 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /* autocomm.h */ #ifndef _AUTOCOMM #define _AUTOCOMM #include #include /* include stdio to pick up definition of FILENAME_MAX and possibly PATH_MAX */ #include #include "typedefs.h" /******************************************************************************* ** Name: autocomm.h ** ** Function: Defines Constants, common to both AUTOGRID & AUTODOCK... ** **Copyright (C) 2009 The Scripps Research Institute. All rights reserved. **----------------------------------------------------------------------------** ** Author: Garrett Matthew Morris, The Scripps Research Institute ** ** Date: 02/28/1995 ** **----------------------------------------------------------------------------** ** Inputs: none ** ** Returns: nothing ** ** Globals: all defines ** **----------------------------------------------------------------------------** ** Modification Record ** ** Date Inits Comments ** ** 02/28/95 GMM This header was added. ** *******************************************************************************/ /* ** Constants, */ #define FALSE 0 /* Logical constant */ #define TRUE 1 /* Logical constant */ const Real PI=3.14159265358979323846; /* Mathematical constant, pi */ const Real TWOPI=6.28318530717958647692; const Real HALF_PI=1.57079632679489661923; #define X 0 /* x-coordinate */ #define Y 1 /* y-coordinate */ #define Z 2 /* z-coordinate */ #define XYZ 3 /* Dimensions of Cartesian Space */ #define SPACE 3 /* Dimensions of Cartesian Space */ const Real APPROX_ZERO=1.0E-6; /* To avoid division-by-zero errors... */ const Real BIG=1.0E12; /* Very large constant */ const unsigned int MAX_CHARS=128; /* Number of characters in atom data & filenames */ const unsigned int MAX_LINES=256; /* Number of lines in parameter file */ #ifndef PATH_MAX #define PATH_MAX FILENAME_MAX #endif #ifdef USE_XCODE const /* not unsigned */ int LINE_LEN=140; /* Line length in characters */ #else const /* not unsigned */ int LINE_LEN=256; /* Line length in characters */ #endif // Note: MAX_GRID_PTS is a sanity check, and could be enlarged at will M Pique 2012 const /* not unsigned */ int MAX_GRID_PTS=1025; /* Maximum number of grid points in 1 dimension */ const Real EINTCLAMP=100000.; /* Clamp pairwise internal energies (kcal/mol ) */ #define MAX_MAPS_PAD 0 // Use this to pad MAX_MAPS to a power of 2, for presumably-faster memory access #define NUM_NON_VDW_MAPS 2 // Number of electrostatic and desolvation maps #define MAX_ATOM_TYPES (16 - NUM_NON_VDW_MAPS) /* Maximum number of atom types set to keep MAX_MAPS a power of 2 */ #define MAX_MAPS (MAX_ATOM_TYPES + NUM_NON_VDW_MAPS + MAX_MAPS_PAD) /* Maximum number of energy maps */ /* 0,1,2,... are for atomic interactions */ /* last two are for electrostatics and desolvation */ #define VECLENMAX 16 /* For AVS fld files... */ #define UnderLine "________________________________________________________________________________\n\n" /* ** Common Macros... */ #define pr (void) fprintf #define pr_2x print_2x #define prStr (void) sprintf #define flushLog (void) fflush(logFile) //FIXME: this should eventually become an inline function #define dist(x1,y1,z1,x2,y2,z2,r) _dx=((x2)-(x1)),_dy=((y2)-(y1)),_dz=((z2)-(z1)),r=sqrt(_dx*_dx + _dy*_dy + _dz*_dz) /* ** New types... */ #include "typedefs.h" typedef int Boole; // this could become the C++ type bool (MP 2011 TODO) typedef struct AtomDesc { Real crd[XYZ]; Real q; int type; } AtomDesc; /* ** Note the following differing definitions of "times" and "time":- ** ** Arch. times() time() ** ----- ---------------------------------- -------------------------- ** Sun clock_t times(struct tms *buffer); time_t time(time_t *tloc); ** ** ----- ------------------------------- ----------------------------------------------- ** Sun void srand48(long seedval); struct tm *localtime(const time_t *clock); ** timesys and timesyshms used to use Clock, should use time_t ** */ #define Clock clock_t /* * assert that quaternions are OK */ #include // for assert in assertQuatOK #include // for sqrt in assertQuatOK const Real ONE_MINUS_EPSILON=0.999; const Real ONE_PLUS_EPSILON=1.001; /* * void assertQuatOK( const Quat q ) * { * register double mag4 = hypotenuse4( q.x, q.y, q.z, q.w ); * assert((mag4 > ONE_MINUS_EPSILON) && (mag4 < ONE_PLUS_EPSILON)); * } */ #define assertQuatOK( q ) {fflush(logFile);register double aQOK_mag4 = hypotenuse4( (q).x, (q).y, (q).z, (q).w ); assert((aQOK_mag4 > ONE_MINUS_EPSILON) && (aQOK_mag4 < ONE_PLUS_EPSILON)); } #endif /*_AUTOCOMM*/ /* ** EOF */ src/autodock/getrms.cc0000444000017400001520000000642411644627200013243 0ustar mpmgl/* $Id: getrms.cc,v 1.10 2011/10/10 17:42:24 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "getrms.h" #include Real getrms ( const Real Crd[MAX_ATOMS][SPACE], const Real CrdRef[MAX_ATOMS][SPACE], const Boole B_symmetry_flag, const Boole B_unique_pair_flag, const int natom, const int type[MAX_ATOMS], const Boole B_rms_heavy_atoms_only, const int h_index) { double sqrSum, sqrMin, dc[SPACE]; Boole is_available[MAX_ATOMS]; // available to be chosen as atom i's symmetry mate register int i, j, xyz; int nhydrogen = 0; int num_atoms = natom; sqrSum = 0.; if (B_symmetry_flag) { for (i = 0; i < natom; i++) { is_available[i] = TRUE; if (type[i]==h_index) { nhydrogen++; } } for (i = 0; i < natom; i++) { if (B_rms_heavy_atoms_only&&type[i]==h_index) { continue; } else {//skip this one sqrMin = BIG; int nearest_j_to_i=0; for (j = 0; j < natom; j++) { if (type[i] == type[j] && is_available[j] ) { //include this atom if (1) h_index not set so there ARE no hydrogens; if (2) rms is to use all atoms even hydrogensx OR (3) this ith atom is not a hydrogen for (xyz = 0; xyz < SPACE; xyz++) { dc[xyz]= Crd[i][xyz] - CrdRef[j][xyz]; } /* xyz */ double dist2= sqhypotenuse(dc[X], dc[Y], dc[Z]); if(dist2=0 && B_rms_heavy_atoms_only) num_atoms = natom - nhydrogen; return ( sqrt( sqrSum / (double)num_atoms ) ); } /* EOF */ src/autodock/autodock3.10000444000017400001520000000570507631276324013422 0ustar mpmgl.\"Modified from man(1) of FreeBSD, the NetBSD mdoc.template, and mdoc.samples. .\"See Also: .\"man mdoc.samples for a complete listing of options .\"man mdoc for the short list of editing options .\"/usr/share/misc/mdoc.template .Dd Tue Mar 04 2003 \" DATE .Dt AutoDock 1 \" Program name and manual section number .Os Darwin .Sh NAME \" Section Header - required - don't modify .Nm AutoDock, .\" The following lines are read in generating the apropos(man -k) database. Use only key .\" words here as the database is built based on the words here and in the .ND line. .Nm Other_name_for_same_program(), .Nm Yet another name for the same program. .\" Use .Nm macro to designate other names for the documented program. .Nd This line parsed for whatis database. .Sh SYNOPSIS \" Section Header - required - don't modify .Nm .Op Fl abcd \" [-abcd] .Op Fl a Ar path \" [-a path] .Op Ar file \" [file] .Op Ar \" [file ...] .Ar arg0 \" Underlined argument - use .Ar anywhere to underline arg2 ... \" Arguments .Sh DESCRIPTION \" Section Header - required - don't modify Use the .Nm macro to refer to your program throughout the man page like such: .Nm Underlining is accomplished with the .Ar macro like this: .Ar underlined text . .Pp \" Inserts a space A list of items with descriptions: .Bl -tag -width -indent \" Begins a tagged list .It item a \" Each item preceded by .It macro Description of item a .It item b Description of item b .El \" Ends the list .Pp A list of flags and their descriptions: .Bl -tag -width -indent \" Differs from above in tag removed .It Fl a \"-a flag as a list item Description of -a flag .It Fl b Description of -b flag .El \" Ends the list .Pp .\" .Sh ENVIRONMENT \" May not be needed .\" .Bl -tag -width "ENV_VAR_1" -indent \" ENV_VAR_1 is width of the string ENV_VAR_1 .\" .It Ev ENV_VAR_1 .\" Description of ENV_VAR_1 .\" .It Ev ENV_VAR_2 .\" Description of ENV_VAR_2 .\" .El .Sh FILES \" File used or created by the topic of the man page .Bl -tag -width "/Users/joeuser/Library/really_long_file_name" -compact .It Pa /usr/share/file_name FILE_1description .It Pa /Users/joeuser/Library/really_long_file_name FILE_2 description .\" .Sh DIAGNOSTICS \" May not be needed .\" .Bl -diag .\" .It Diagnostic Tag .\" Diagnostic informtion here. .\" .It Diagnostic Tag .\" Diagnostic informtion here. .\" .El .Sh SEE ALSO .\" List links in ascending order by section, alphabetically within a section. .\" Please do not reference files that do not exist without filing a bug report .Xr a 1 , .Xr b 1 , .Xr c 1 , .Xr a 2 , .Xr b 2 , .Xr a 3 , .Xr b 3 .\" .Sh BUGS \" Document known, unremedied bugs .\" .Sh HISTORY \" Document history if command behaves in a unique manner src/autodock/getrms.h0000444000017400001520000000250211644627200013076 0ustar mpmgl/* $Id: getrms.h,v 1.8 2011/10/10 17:42:24 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef GETRMS #define GETRMS #include "constants.h" #include Real getrms( const Real Crd[MAX_ATOMS][SPACE], const Real CrdRef[MAX_ATOMS][SPACE], const Boole B_symmetry_flag, const Boole B_unique_pair_flag, const int natom, const int type[MAX_ATOMS], const Boole B_rms_heavy_atoms_only, const int h_index); #endif src/autodock/autoglobal.h0000444000017400001520000000754311747626305013751 0ustar mpmgl/* $Id: autoglobal.h,v 1.20 2012/05/01 00:22:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _AUTOGLOBAL #define _AUTOGLOBAL #include #include #include #include "structs.h" /******************************************************************************/ /* Name: autoglobal.h */ /* Function: Global variables for Autodock modules. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett M. Morris */ /* */ /* e-mail: garrett@scripps.edu */ /* */ /* The Scripps Research Institute */ /* Department of Molecular Biology, MB5 */ /* 10666 North Torrey Pines Road */ /* La Jolla, CA 92037. */ /* */ /* Date: 03/18/93 */ /*----------------------------------------------------------------------------*/ /* Inputs: None. */ /* Returns: Nothing. */ /* Globals: programname, AutoDockHelp, command_mode, */ /* command_in_fp, command_out_fp, GPF, logFile. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 03/18/93 GMM Created. */ /******************************************************************************/ /*----------------------------------------------------------------------------*/ /* Globals, */ /*----------------------------------------------------------------------------*/ char *programname; char dock_param_fn[PATH_MAX]; char grid_param_fn[PATH_MAX]; int command_mode = FALSE; int debug = 0; int ElecMap = 0; int DesolvMap = 0; int ignore_errors = FALSE; int keepresnum = 1; int parse_tors_mode = FALSE; int write_stateFile = FALSE; Real idct = 1.0; // For energy breakdown of non-bonded interactions FILE *command_in_fp; FILE *command_out_fp; FILE *parFile; FILE *GPF; int outlev; // made global for debugging convenience FILE *logFile; // made global for debugging convenience FILE *stateFile; Unbound_Model ad4_unbound_model = Unbound_Default; #endif /*_AUTOGLOBAL*/ /* EOF */ src/autodock/globals.h0000444000017400001520000000431711201134765013224 0ustar mpmgl/* $Id: globals.h,v 1.3 2009/05/08 23:02:13 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /****************************************************************************** * Name: globals.h * * Function: * *Copyright (C) 2009 The Scripps Research Institute. All rights reserved. *----------------------------------------------------------------------------* * Author: Garrett Matthew Morris, The Scripps Research Institute * * Date: 02/28/1995 * *----------------------------------------------------------------------------* * Inputs: none * * Returns: nothing * * Globals: none * *----------------------------------------------------------------------------* * Modification Record * * Date Inits Comments * * 02/28/95 GMM This header added * ******************************************************************************/ Atom *atomTemp = NULL; Atom *atomFirst = NULL; Atom *atomLast = NULL; src/autodock/banner.cc0000444000017400001520000007350612044110466013210 0ustar mpmgl/* $Id: banner.cc,v 1.24 2012/10/31 02:47:18 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "banner.h" void banner( const char *const version_num, const int outlev, FILE *logFile ) { /*----------------------------------------------------------------------------*/ /* Output banner... */ /*----------------------------------------------------------------------------*/ if(outlev>=LOGRUNV) { (void) fprintf(logFile, " ________________________________________________________________\n"); (void) fprintf(logFile, "\n"); (void) fprintf(logFile, "__________//___________________________/////___________________/____________\n"); (void) fprintf(logFile, "_________/__/__________________________/____/__________________/____________\n"); (void) fprintf(logFile, "________/____/___________/_____________/_____/_________________/____________\n"); (void) fprintf(logFile, "________/____/__/_____/_/////___/////__/_____/__/////___/////__/___/________\n"); (void) fprintf(logFile, "_______/______/_/_____/__/_____/_____/_/_____/_/_____/_/_____/_/_//_________\n"); (void) fprintf(logFile, "_______////////_/_____/__/_____/_____/_/_____/_/_____/_/_______//_/_________\n"); (void) fprintf(logFile, "_______/______/_/____//__/___/_/_____/_/____/__/_____/_/_____/_/___/________\n"); (void) fprintf(logFile, "_______/______/__////_/___///___/////__/////____/////___/////__/____/_______\n\n"); (void) fprintf(logFile, " ________________________________________________________________\n"); (void) fprintf(logFile, "\n"); (void) fprintf(logFile, " ______\n"); (void) fprintf(logFile, " / \\\n"); (void) fprintf(logFile, " / \\\n"); (void) fprintf(logFile, " / \\\n"); (void) fprintf(logFile, " \\ /\\ /\n"); (void) fprintf(logFile, " \\ / \\ /\n"); (void) fprintf(logFile, " \\/ /\\ \\/\n"); (void) fprintf(logFile, " / \\\n"); (void) fprintf(logFile, " /____\\\n"); (void) fprintf(logFile, "\n"); (void) fprintf(logFile, " ______________________________________ \n"); (void) fprintf(logFile, " | |\n"); (void) fprintf(logFile, " | AutoDock %-3.3s Release %-8s |\n", version_num, version_num ); (void) fprintf(logFile, " | (C) 1989-2012 |\n"); (void) fprintf(logFile, " | The Scripps Research Institute |\n"); (void) fprintf(logFile, " | |\n"); (void) fprintf(logFile, " | Garrett M. Morris, TSRI |\n"); (void) fprintf(logFile, " | Ruth Huey, TSRI |\n"); (void) fprintf(logFile, " | Michael Pique, TSRI |\n"); (void) fprintf(logFile, " | William E. Hart, Sandia |\n"); (void) fprintf(logFile, " | R. Scott Halliday, Hewlett Packard |\n"); (void) fprintf(logFile, " | William Lindstrom, TSRI |\n"); (void) fprintf(logFile, " | Max Chang, TSRI |\n"); (void) fprintf(logFile, " | Alexander Gillet, TSRI |\n"); (void) fprintf(logFile, " | Stefano Forli, TSRI |\n"); (void) fprintf(logFile, " | Chenglong Li, OSU |\n"); (void) fprintf(logFile, " | Huameng Li, OSU |\n"); (void) fprintf(logFile, " | Richard K. Belew, UCSD |\n"); (void) fprintf(logFile, " | David S. Goodsell, TSRI |\n"); (void) fprintf(logFile, " | Arthur J. Olson, TSRI |\n"); (void) fprintf(logFile, " |______________________________________|\n"); (void) fprintf(logFile, "\n"); (void) fprintf(logFile, " ______________________________________ \n"); (void) fprintf(logFile, " | |\n"); (void) fprintf(logFile, " | Automated Docking of Flexible Ligand |\n"); (void) fprintf(logFile, " | to Flexible Macromolecular Receptor |\n"); (void) fprintf(logFile, " | |\n"); (void) fprintf(logFile, " | For help, email %-19s |\n", PACKAGE_BUGREPORT); (void) fprintf(logFile, " |______________________________________|\n"); (void) fprintf(logFile, "\n\n"); } else { (void) fprintf(logFile, " AutoDock %-3.3s Release %-8s\n", version_num, version_num ); (void) fprintf(logFile, " (C) 1989-2012 The Scripps Research Institute\n"); } (void) fprintf(logFile, " AutoDock comes with ABSOLUTELY NO WARRANTY.\n"); // GNU BEGIN (see maintenance script update_license_de-GNU) (void) fprintf(logFile, " AutoDock is free software, and you are welcome\n"); (void) fprintf(logFile, " to redistribute it under certain conditions;\n"); (void) fprintf(logFile, " for details type 'autodock4 -C'\n\n"); // GNU END (see maintenance script update_license_de-GNU) } /*----------------------------------------------------------------------------*/ void show_copyright( FILE *const fp ) { // GNU BEGIN (see maintenance script update_license_de-GNU) (void) fprintf( fp, "GNU GENERAL PUBLIC LICENSE\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "Version 2, June 1991\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "Copyright (C) 1989, 1991 Free Software Foundation, Inc. 51 Franklin\n"); (void) fprintf( fp, "Street, Fifth Floor, Boston, MA 02110-1301, USA\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "Everyone is permitted to copy and distribute verbatim copies of this\n"); (void) fprintf( fp, "license document, but changing it is not allowed.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, " Preamble\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "The licenses for most software are designed to take away your freedom to\n"); (void) fprintf( fp, "share and change it. By contrast, the GNU General Public License is\n"); (void) fprintf( fp, "intended to guarantee your freedom to share and change free software--to\n"); (void) fprintf( fp, "make sure the software is free for all its users. This General Public\n"); (void) fprintf( fp, "License applies to most of the Free Software Foundation's software and\n"); (void) fprintf( fp, "to any other program whose authors commit to using it. (Some other Free\n"); (void) fprintf( fp, "Software Foundation software is covered by the GNU Lesser General Public\n"); (void) fprintf( fp, "License instead.) You can apply it to your programs, too.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "When we speak of free software, we are referring to freedom, not price.\n"); (void) fprintf( fp, "Our General Public Licenses are designed to make sure that you have the\n"); (void) fprintf( fp, "freedom to distribute copies of free software (and charge for this\n"); (void) fprintf( fp, "service if you wish), that you receive source code or can get it if you\n"); (void) fprintf( fp, "want it, that you can change the software or use pieces of it in new\n"); (void) fprintf( fp, "free programs; and that you know you can do these things.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "To protect your rights, we need to make restrictions that forbid anyone\n"); (void) fprintf( fp, "to deny you these rights or to ask you to surrender the rights. These\n"); (void) fprintf( fp, "restrictions translate to certain responsibilities for you if you\n"); (void) fprintf( fp, "distribute copies of the software, or if you modify it.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "For example, if you distribute copies of such a program, whether gratis\n"); (void) fprintf( fp, "or for a fee, you must give the recipients all the rights that you have.\n"); (void) fprintf( fp, "You must make sure that they, too, receive or can get the source code.\n"); (void) fprintf( fp, "And you must show them these terms so they know their rights.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "We protect your rights with two steps: (1) copyright the software, and\n"); (void) fprintf( fp, "(2) offer you this license which gives you legal permission to copy,\n"); (void) fprintf( fp, "distribute and/or modify the software.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "Also, for each author's protection and ours, we want to make certain\n"); (void) fprintf( fp, "that everyone understands that there is no warranty for this free\n"); (void) fprintf( fp, "software. If the software is modified by someone else and passed on, we\n"); (void) fprintf( fp, "want its recipients to know that what they have is not the original, so\n"); (void) fprintf( fp, "that any problems introduced by others will not reflect on the original\n"); (void) fprintf( fp, "authors' reputations.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "Finally, any free program is threatened constantly by software patents.\n"); (void) fprintf( fp, "We wish to avoid the danger that redistributors of a free program will\n"); (void) fprintf( fp, "individually obtain patent licenses, in effect making the program\n"); (void) fprintf( fp, "proprietary. To prevent this, we have made it clear that any patent must\n"); (void) fprintf( fp, "be licensed for everyone's free use or not licensed at all.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "The precise terms and conditions for copying, distribution and\n"); (void) fprintf( fp, "modification follow.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "0. This License applies to any program or other work which contains a\n"); (void) fprintf( fp, "notice placed by the copyright holder saying it may be distributed under\n"); (void) fprintf( fp, "the terms of this General Public License. The \"Program\", below, refers\n"); (void) fprintf( fp, "to any such program or work, and a \"work based on the Program\" means\n"); (void) fprintf( fp, "either the Program or any derivative work under copyright law: that is\n"); (void) fprintf( fp, "to say, a work containing the Program or a portion of it, either\n"); (void) fprintf( fp, "verbatim or with modifications and/or translated into another language.\n"); (void) fprintf( fp, "(Hereinafter, translation is included without limitation in the term\n"); (void) fprintf( fp, "\"modification\".) Each licensee is addressed as \"you\".\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "Activities other than copying, distribution and modification are not\n"); (void) fprintf( fp, "covered by this License; they are outside its scope. The act of running\n"); (void) fprintf( fp, "the Program is not restricted, and the output from the Program is\n"); (void) fprintf( fp, "covered only if its contents constitute a work based on the Program\n"); (void) fprintf( fp, "(independent of having been made by running the Program). Whether that\n"); (void) fprintf( fp, "is true depends on what the Program does.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "1. You may copy and distribute verbatim copies of the Program's source\n"); (void) fprintf( fp, "code as you receive it, in any medium, provided that you conspicuously\n"); (void) fprintf( fp, "and appropriately publish on each copy an appropriate copyright notice\n"); (void) fprintf( fp, "and disclaimer of warranty; keep intact all the notices that refer to\n"); (void) fprintf( fp, "this License and to the absence of any warranty; and give any other\n"); (void) fprintf( fp, "recipients of the Program a copy of this License along with the Program.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "You may charge a fee for the physical act of transferring a copy, and\n"); (void) fprintf( fp, "you may at your option offer warranty protection in exchange for a fee.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "2. You may modify your copy or copies of the Program or any portion of\n"); (void) fprintf( fp, "it, thus forming a work based on the Program, and copy and distribute\n"); (void) fprintf( fp, "such modifications or work under the terms of Section 1 above, provided\n"); (void) fprintf( fp, "that you also meet all of these conditions:\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "a) You must cause the modified files to carry prominent notices stating\n"); (void) fprintf( fp, "that you changed the files and the date of any change.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "b) You must cause any work that you distribute or publish, that in whole\n"); (void) fprintf( fp, "or in part contains or is derived from the Program or any part thereof,\n"); (void) fprintf( fp, "to be licensed as a whole at no charge to all third parties under the\n"); (void) fprintf( fp, "terms of this License.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "c) If the modified program normally reads commands interactively\n"); (void) fprintf( fp, "when run, you must cause it, when started running for such\n"); (void) fprintf( fp, "interactive use in the most ordinary way, to print or display an\n"); (void) fprintf( fp, "announcement including an appropriate copyright notice and a notice that\n"); (void) fprintf( fp, "there is no warranty (or else, saying that you provide a warranty) and\n"); (void) fprintf( fp, "that users may redistribute the program under these conditions, and\n"); (void) fprintf( fp, "telling the user how to view a copy of this License. (Exception: if the\n"); (void) fprintf( fp, "Program itself is interactive but does not normally print such an\n"); (void) fprintf( fp, "announcement, your work based on the Program is not required to print an\n"); (void) fprintf( fp, "announcement.)\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "These requirements apply to the modified work as a whole.\n"); (void) fprintf( fp, "If identifiable sections of that work are not derived from the Program,\n"); (void) fprintf( fp, "and can be reasonably considered independent and separate works in\n"); (void) fprintf( fp, "themselves, then this License, and its terms, do not apply to those\n"); (void) fprintf( fp, "sections when you distribute them as separate works. But when you\n"); (void) fprintf( fp, "distribute the same sections as part of a whole which is a work based on\n"); (void) fprintf( fp, "the Program, the distribution of the whole must be on the terms of this\n"); (void) fprintf( fp, "License, whose permissions for other licensees extend to the entire\n"); (void) fprintf( fp, "whole, and thus to each and every part regardless of who wrote it.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "Thus, it is not the intent of this section to claim rights or contest\n"); (void) fprintf( fp, "your rights to work written entirely by you; rather, the intent is to\n"); (void) fprintf( fp, "exercise the right to control the distribution of derivative or\n"); (void) fprintf( fp, "collective works based on the Program.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "In addition, mere aggregation of another work not based on the Program\n"); (void) fprintf( fp, "with the Program (or with a work based on the Program) on a volume of a\n"); (void) fprintf( fp, "storage or distribution medium does not bring the other work under the\n"); (void) fprintf( fp, "scope of this License.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "3. You may copy and distribute the Program (or a work based on it, under\n"); (void) fprintf( fp, "Section 2) in object code or executable form under the terms of Sections\n"); (void) fprintf( fp, "1 and 2 above provided that you also do one of the following:\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "a) Accompany it with the complete corresponding machine-readable source\n"); (void) fprintf( fp, "code, which must be distributed under the terms of Sections 1 and 2\n"); (void) fprintf( fp, "above on a medium customarily used for software interchange; or,\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "b) above on a medium customarily used for software interchange; or, b)\n"); (void) fprintf( fp, "Accompany it with a written offer, valid for at least three years, to\n"); (void) fprintf( fp, "give any third party, for a charge no more than your cost of physically\n"); (void) fprintf( fp, "performing source distribution, a complete machine-readable copy of the\n"); (void) fprintf( fp, "corresponding source code, to be distributed under the terms of Sections\n"); (void) fprintf( fp, "1 and 2 above on a medium customarily used for software interchange; or,\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "c) Accompany it with the information you received as to the offer to\n"); (void) fprintf( fp, "distribute corresponding source code. (This alternative is allowed only\n"); (void) fprintf( fp, "for noncommercial distribution and only if you received the program in\n"); (void) fprintf( fp, "object code or executable form with such an offer, in accord with\n"); (void) fprintf( fp, "Subsection b above.)\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "The source code for a work means the preferred form of the work\n"); (void) fprintf( fp, "for making modifications to it. For an executable work, complete\n"); (void) fprintf( fp, "source code means all the source code for all modules it contains,\n"); (void) fprintf( fp, "plus any associated interface definition files, plus the scripts\n"); (void) fprintf( fp, "used to control compilation and installation of the executable.\n"); (void) fprintf( fp, "However, as a special exception, the source code distributed need not\n"); (void) fprintf( fp, "include anything that is normally distributed (in either source or\n"); (void) fprintf( fp, "binary form) with the major components (compiler, kernel, and so on) of\n"); (void) fprintf( fp, "the operating system on which the executable runs, unless that component\n"); (void) fprintf( fp, "itself accompanies the executable.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "If distribution of executable or object code is made by offering access\n"); (void) fprintf( fp, "to copy from a designated place, then offering equivalent access to copy\n"); (void) fprintf( fp, "the source code from the same place counts as distribution of the source\n"); (void) fprintf( fp, "code, even though third parties are not compelled to copy the source\n"); (void) fprintf( fp, "along with the object code.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "4. You may not copy, modify, sublicense, or distribute the Program\n"); (void) fprintf( fp, "except as expressly provided under this License. Any attempt otherwise\n"); (void) fprintf( fp, "to copy, modify, sublicense or distribute the Program is void, and will\n"); (void) fprintf( fp, "automatically terminate your rights under this License. However, parties\n"); (void) fprintf( fp, "who have received copies, or rights, from you under this License will\n"); (void) fprintf( fp, "not have their licenses terminated so long as such parties remain in\n"); (void) fprintf( fp, "full compliance.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "5. You are not required to accept this License, since you have not\n"); (void) fprintf( fp, "signed it. However, nothing else grants you permission to modify or\n"); (void) fprintf( fp, "distribute the Program or its derivative works. These actions are\n"); (void) fprintf( fp, "prohibited by law if you do not accept this License. Therefore, by\n"); (void) fprintf( fp, "modifying or distributing the Program (or any work based on the\n"); (void) fprintf( fp, "Program), you indicate your acceptance of this License to do so, and all\n"); (void) fprintf( fp, "its terms and conditions for copying, distributing or modifying the\n"); (void) fprintf( fp, "Program or works based on it.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "6. Each time you redistribute the Program (or any work based on the\n"); (void) fprintf( fp, "Program), the recipient automatically receives a license from the\n"); (void) fprintf( fp, "original licensor to copy, distribute or modify the Program subject to\n"); (void) fprintf( fp, "these terms and conditions. You may not impose any further restrictions\n"); (void) fprintf( fp, "on the recipients' exercise of the rights granted herein. You are not\n"); (void) fprintf( fp, "responsible for enforcing compliance by third parties to this License.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "7. If, as a consequence of a court judgment or allegation of patent\n"); (void) fprintf( fp, "infringement or for any other reason (not limited to patent issues),\n"); (void) fprintf( fp, "conditions are imposed on you (whether by court order, agreement or\n"); (void) fprintf( fp, "otherwise) that contradict the conditions of this License, they do not\n"); (void) fprintf( fp, "excuse you from the conditions of this License. If you cannot distribute\n"); (void) fprintf( fp, "so as to satisfy simultaneously your obligations under this License and\n"); (void) fprintf( fp, "any other pertinent obligations, then as a consequence you may not\n"); (void) fprintf( fp, "distribute the Program at all. For example, if a patent license would\n"); (void) fprintf( fp, "not permit royalty-free redistribution of the Program by all those who\n"); (void) fprintf( fp, "receive copies directly or indirectly through you, then the only way you\n"); (void) fprintf( fp, "could satisfy both it and this License would be to refrain entirely from\n"); (void) fprintf( fp, "distribution of the Program.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "If any portion of this section is held invalid or unenforceable under\n"); (void) fprintf( fp, "any particular circumstance, the balance of the section is intended to\n"); (void) fprintf( fp, "apply and the section as a whole is intended to apply in other\n"); (void) fprintf( fp, "circumstances.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "It is not the purpose of this section to induce you to infringe any\n"); (void) fprintf( fp, "patents or other property right claims or to contest validity of any\n"); (void) fprintf( fp, "such claims; this section has the sole purpose of protecting the\n"); (void) fprintf( fp, "integrity of the free software distribution system, which is implemented\n"); (void) fprintf( fp, "by public license practices. Many people have made generous\n"); (void) fprintf( fp, "contributions to the wide range of software distributed through that\n"); (void) fprintf( fp, "system in reliance on consistent application of that system; it is up to\n"); (void) fprintf( fp, "the author/donor to decide if he or she is willing to distribute\n"); (void) fprintf( fp, "software through any other system and a licensee cannot impose that\n"); (void) fprintf( fp, "choice.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "This section is intended to make thoroughly clear what is believed to be\n"); (void) fprintf( fp, "a consequence of the rest of this License.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "8. If the distribution and/or use of the Program is restricted in\n"); (void) fprintf( fp, "certain countries either by patents or by copyrighted interfaces, the\n"); (void) fprintf( fp, "original copyright holder who places the Program under this License may\n"); (void) fprintf( fp, "add an explicit geographical distribution limitation excluding those\n"); (void) fprintf( fp, "countries, so that distribution is permitted only in or among countries\n"); (void) fprintf( fp, "not thus excluded. In such case, this License incorporates the\n"); (void) fprintf( fp, "limitation as if written in the body of this License.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "9. The Free Software Foundation may publish revised and/or new versions\n"); (void) fprintf( fp, "of the General Public License from time to time. Such new versions will\n"); (void) fprintf( fp, "be similar in spirit to the present version, but may differ in detail to\n"); (void) fprintf( fp, "address new problems or concerns.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "Each version is given a distinguishing version number. If the Program\n"); (void) fprintf( fp, "specifies a version number of this License which applies to it and \"any\n"); (void) fprintf( fp, "later version\", you have the option of following the terms and\n"); (void) fprintf( fp, "conditions either of that version or of any later version published by\n"); (void) fprintf( fp, "the Free Software Foundation. If the Program does not specify a version\n"); (void) fprintf( fp, "number of this License, you may choose any version ever published by the\n"); (void) fprintf( fp, "Free Software Foundation.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "10. If you wish to incorporate parts of the Program into other free\n"); (void) fprintf( fp, "programs whose distribution conditions are different, write to the\n"); (void) fprintf( fp, "author to ask for permission. For software which is copyrighted by the\n"); (void) fprintf( fp, "Free Software Foundation, write to the Free Software Foundation; we\n"); (void) fprintf( fp, "sometimes make exceptions for this. Our decision will be guided by the\n"); (void) fprintf( fp, "two goals of preserving the free status of all derivatives of our free\n"); (void) fprintf( fp, "software and of promoting the sharing and reuse of software generally.\n\n\n"); // GNU END (see maintenance script update_license_de-GNU) return; } /*----------------------------------------------------------------------------*/ void show_warranty( FILE *const fp ) { (void) fprintf( fp, "NO WARRANTY\n"); (void) fprintf( fp, "\n"); // GNU BEGIN (see maintenance script update_license_de-GNU) (void) fprintf( fp, "11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY\n"); (void) fprintf( fp, " THERE IS NO WARRANTY\n"); (void) fprintf( fp, "FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN\n"); (void) fprintf( fp, "OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES\n"); (void) fprintf( fp, "PROVIDE THE PROGRAM \"AS IS\" WITHOUT WARRANTY OF ANY KIND, EITHER\n"); (void) fprintf( fp, "EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED\n"); (void) fprintf( fp, "WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE\n"); (void) fprintf( fp, "ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH\n"); (void) fprintf( fp, "YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL\n"); (void) fprintf( fp, "NECESSARY SERVICING, REPAIR OR CORRECTION.\n"); (void) fprintf( fp, "\n"); (void) fprintf( fp, "12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN\n"); (void) fprintf( fp, "WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY\n"); (void) fprintf( fp, "AND/OR REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR\n"); (void) fprintf( fp, "DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL\n"); (void) fprintf( fp, "DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE PROGRAM\n"); (void) fprintf( fp, "(INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING RENDERED\n"); (void) fprintf( fp, "INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A FAILURE OF\n"); (void) fprintf( fp, "THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), EVEN IF SUCH HOLDER OR\n"); (void) fprintf( fp, "OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES.\n\n\n"); // GNU END (see maintenance script update_license_de-GNU) return; } /*----------------------------------------------------------------------------*/ /* EOF. */ /*----------------------------------------------------------------------------*/ src/autodock/print_2x.cc0000444000017400001520000000222212037046154013477 0ustar mpmgl/* $Id: print_2x.cc,v 1.7 2012/10/15 17:48:28 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "print_2x.h" void print_2x( FILE *const stream1, FILE *const stream2, const char *const string ) { fprintf( stream1, "%s", string ); fprintf( stream2, "%s", string ); } /* EOF */ src/autodock/banner.h0000444000017400001520000000220111714131517013035 0ustar mpmgl/* $Id: banner.h,v 1.9 2012/02/07 05:14:55 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef BANNER #define BANNER #include "typedefs.h" #include "constants.h" // for outlev void banner( const char *const version_num, const int outlev, FILE *logFile); void show_copyright( FILE *const fp ); void show_warranty( FILE *const fp ); #endif src/autodock/grid.h0000444000017400001520000000661011404620374012525 0ustar mpmgl/* $Id: grid.h,v 1.5 2010/06/12 05:54:04 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef GRID_MACROS #define GRID_MACROS /* ______________________________________________________________________________*/ /* * Grid Map */ typedef struct grid_map_set_info { int num_alloc_maps; // allocated number of maps, >= num_all_maps int num_alloc[3]; // the dimensions allocated, >= num_points1 int num_atom_types; // number of atom types int num_all_maps; // number of all maps, = num_atom_types + 2 int num_points[3]; // the actual dimensions of the grid minus 1; should be an even number int num_points1[3]; // the actual dimensions of the grid; should be an odd number int map_alloc_size; // max legal (allocated) index double spacing; // uniform grid spacing in Angstroms double inv_spacing; // reciprocal of the uniform grid spacing in Angstroms^-1 double hi[3]; // maximum coordinates, in Angstroms double lo[3]; // minimum coordinates, in Angstroms double center[3]; // central coordinates, in Angstroms char FN_gdfld[PATH_MAX]; // filename of the field file char FN_gpf[PATH_MAX]; // filename of the AutoGrid parameter file char FN_receptor[PATH_MAX]; // filename of the receptor used to calculate the grids char atom_type_name[MAX_MAPS][3]; // array of atom type names, corresponding to the grids } GridMapSetInfo; /* * Macros for accessing dynamically-allocated multidimensional arrays. * * Thanks to Mike Pique for his helpful discussions of the Dot source code! */ #define SetMap(map,info,z,y,x,m,val) map[GridIndex(info,z,y,x,m)]=(val) #define GetMap(map,info,z,y,x,m) (map[GridIndex(info,z,y,x,m)]) /* * GridIndex(info,z,y,x,m) * * Convert from a grid map index, m, and spatial x, y, z- indices * to the corresponding index into the multidimensional array, * where m is the fastest-varying index, as in [z][y][x][m]. * * info is a pointer to a GridMapSetInfo structure, typically "info" * m is the map index (the atom affinity, electrostatic potential or desolvation map) * x is the index in the X-dimension * y is the index in the Y-dimension * z is the index in the Z-dimension * * Note also: this macro could also be used for a 3D grid of vectors, where each vector is of length (info)->num_all_maps, */ #define GridIndex(info,z,y,x,m) (((info)->num_alloc_maps)*(((info)->num_alloc[X])*(((info)->num_alloc[Y])*(z) + (y)) + (x)) + (m)) #endif src/autodock/bestpdb.cc0000444000017400001520000001276211565311640013367 0ustar mpmgl/* $Id: bestpdb.cc,v 1.10 2011/05/19 22:03:12 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif /* bestpdb.cc */ #include #include #include "constants.h" #include "print_rem.h" #include "strindex.h" #include "print_avsfld.h" #include "bestpdb.h" extern FILE *logFile; extern int keepresnum; extern char dock_param_fn[]; void bestpdb( const int ncluster, const int num_in_clu[MAX_RUNS], const int cluster[MAX_RUNS][MAX_RUNS], const Real econf[MAX_RUNS], const Real crd[MAX_RUNS][MAX_ATOMS][SPACE], const char atomstuff[MAX_ATOMS][MAX_CHARS], const int natom, const Boole B_write_all_clusmem, const Real ref_rms[MAX_RUNS]) { register int i=0, j=0, k=0, confnum=0; int c = 0, kmax = 0, /* imol = 0, */ indpf = 0, off[7], nframes = 0, stride = 0, c1 = 1, i1 = 1; char filnm[PATH_MAX], label[MAX_CHARS]; char AtmNamResNamNumInsCode[20]; /* PDB record 0-origin indices 11-29 (from blank after serial_number to just before xcrd */ pr( logFile, "\n\tLOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTER"); pr( logFile, "\n\t___________________________________________________\n\n\n" ); if (keepresnum > 0 ) { pr( logFile, "\nKeeping original residue number (specified in the input PDBQ file) for outputting.\n\n"); } else { pr( logFile, "\nResidue number will be the conformation's rank.\n\n"); } for (i = 0; i < ncluster; i++) { i1 = i + 1; if (B_write_all_clusmem) { kmax = num_in_clu[i]; } else { kmax = 1; /* write lowest-energy only */ } for ( k = 0; k < kmax; k++ ) { c = cluster[i][k]; c1 = c + 1; fprintf( logFile, "USER DPF = %s\n", dock_param_fn); fprintf( logFile, "USER Conformation Number = %d\n", ++confnum); print_rem(logFile, i1, num_in_clu[i], c1, ref_rms[c]); if (keepresnum > 0) { fprintf( logFile, "USER x y z Rank Run Energy RMS\n"); for (j = 0; j < natom; j++) { sprintf(AtmNamResNamNumInsCode, "%-19.19s", &atomstuff[j][11]); // retain original residue number (in fact, all fields // from blank after atom serial number to start of coords) // replace occupancy by cluster index, // tempfactor by conformation index within cluster, // add two non-standard fields with energy and RMSD from reference #define FORMAT_PDBQT_ATOM_RANKRUN_STR "ATOM %5d%-19.19s%8.3f%8.3f%8.3f%6d%6d %+6.2f %8.3f\n" fprintf(logFile, FORMAT_PDBQT_ATOM_RANKRUN_STR, j+1, AtmNamResNamNumInsCode, crd[c][j][X], crd[c][j][Y], crd[c][j][Z], i1, c1, econf[c], ref_rms[c] ); } /* j */ } else { fprintf( logFile, "USER Rank x y z Run Energy RMS\n"); for (j = 0; j < natom; j++) { sprintf(AtmNamResNamNumInsCode, "%-11.11s%4d%-4.4s", &atomstuff[j][11], i1, &atomstuff[j][26]); // replace original residue number by cluster index // replace occupancy by conformation index within cluster // tempfactor by energy // add one non-standard field with RMSD from reference #define FORMAT_PDBQT_ATOM_RANKRUN_NUM "ATOM %5d%-19.19s%8.3f%8.3f%8.3f%6d%+6.2f %6.3f\n" fprintf(logFile, FORMAT_PDBQT_ATOM_RANKRUN_NUM, j+1, AtmNamResNamNumInsCode, crd[c][j][X], crd[c][j][Y], crd[c][j][Z], c1, econf[c], ref_rms[c] ); } /* j */ } fprintf( logFile, "TER\n" ); fprintf( logFile, "ENDMDL\n" ); fflush( logFile ); nframes++; } /* for k */ } /* for i */ fprintf( logFile, "\n" ); strcpy(label, "x y z Rank Run Energy RMS\0" ); if (keepresnum > 0) { off[0]=5; off[1]=6; off[2]=7; off[3]=8; off[4]=9; off[5]=10; off[6]=11; stride=12; } else { off[0]=5; off[1]=6; off[2]=7; off[3]=4; off[4]=8; off[5]=9; off[6]=10; stride=11; } /* if */ indpf = strindex( dock_param_fn, ".dpf" ); strncpy( filnm, dock_param_fn, (size_t)indpf ); filnm[ indpf ] = '\0'; strcat( filnm, ".dlg.pdb\0" ); print_avsfld( logFile, 7, natom, nframes, off, stride, label, filnm ); } /* EOF */ src/autodock/gs.cc0000444000017400001520000016023411737173724012365 0ustar mpmgl/* $Id: gs.cc,v 1.53 2012/04/05 01:39:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif /******************************************************************** These are the methods for Global_Search and its derivations. rsh 9/95 *********************************************************************/ #include #include #include #include "gs.h" #include "ranlib.h" #include "eval.h" #include "rep.h" #include "rep_constants.h" #include "assert.h" #ifdef sgi #include #endif #ifdef sun #include #endif #include "constants.h" #include "autocomm.h" #include "writePDBQT.h" #include "qmultiply.h" extern FILE *logFile; extern class Eval evaluate; extern int sel_prop_count;//debug extern int global_ntor;//debug extern int debug;//debug //#define DEBUG //#define DEBUG2 //#define DEBUG3 //#define DEBUG_MUTATION double worst_in_window(const double *const window, const int size) { register int i; double worst = window[0]; #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc/double worst_in_window(double *window, int size)_________________________\n");//debug #endif for (i=1; iworst) { worst = window[i]; #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc/i= %d\t(window[i]>worst)\tUpdating: worst= %.3f\n", i, worst);//debug #endif } }// for i #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc/Returning: worst= %.3f\n\n", worst);//debug #endif return(worst); } double avg_in_window(const double *const window, const int size) { register int i; double mysum = 0.0; #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc/avg_in_window(double *window, int size)_________________________\n");//debug #endif for (i=0; iworstval) { worstval = pop[i].value(Normal_Eval); #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc/(pop[i].value(Normal_Eval)>worstval): Updating: worstval= %.3f\n", worstval); #endif } } avg = avgval/pop.num_individuals(); #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc/Returning: avg= %.3f, worstval= %.3f\n\n", avg, worstval); #endif return(worstval); } // This could be made inline Genetic_Algorithm::Genetic_Algorithm( const EvalMode init_e_mode, const Selection_Mode init_s_mode, const Xover_Mode init_c_mode, const Worst_Mode init_w_mode, const int init_elitism, ConstReal init_c_rate, ConstReal init_m_rate, ConstReal init_localsearch_freq, const int init_window_size, const unsigned int init_max_evals, const unsigned int init_max_generations, const Output_pop_stats& init_output_pop_stats) : Global_Search(init_max_evals, init_max_generations), e_mode(init_e_mode), s_mode(init_s_mode), c_mode(init_c_mode), w_mode(init_w_mode), elitism(init_elitism), c_rate(init_c_rate), m_rate(init_m_rate), localsearch_freq(init_localsearch_freq), window_size(init_window_size), alpha(1.0), beta(0.0), tranStep(2.0), // 2 Angstroms quatStep( DegreesToRadians( 30.0 ) ), // 30 degrees torsStep( DegreesToRadians( 30.0 ) ), // 30 degrees low(-100), high(100), generations(0), output_pop_stats(init_output_pop_stats), converged(0), alloc(NULL), mutation_table(NULL), ordering(NULL), m_table_size(0), worst(0.0L), avg(0.0L), linear_ranking_selection_probability_ratio(2.0) { #ifdef DEBUG (void)fprintf(logFile, "gs.cc/Genetic_Algorithm::Genetic_Algorithm(EvalMode init_e_mode,...\n"); #endif /* DEBUG */ worst_window = new double[window_size]; } int Genetic_Algorithm::set_linear_ranking_selection_probability_ratio(ConstReal r) { if (r<0.) return -1; //ERROR! linear_ranking_selection_probability_ratio = r; return 1; } void Genetic_Algorithm::set_worst(const Population ¤tPop) { double temp = 0.0; #ifdef DEBUG (void)fprintf(logFile, "gs.cc/void Genetic_Algorithm::set_worst(Population ¤tPop)\n"); #endif /* DEBUG */ worst_window[generations%window_size] = worst_this_generation(currentPop); switch(w_mode) { // Assume for this case that there's a window_size of 1 case Ever: if (generations!=0) { if (temp>worst) worst = worst_window[0]; } else { worst = worst_window[0]; } break; case OfN: if (generations>=window_size) { worst = worst_in_window(worst_window, window_size); } else { worst = worst_in_window(worst_window, generations+1); } break; case AverageOfN: if (generations>=window_size) { worst = avg_in_window(worst_window, window_size); } else { worst = avg_in_window(worst_window, generations+1); } break; default: (void)fprintf(logFile,"gs.cc/Unable to set the individual with the worst fitness!\n"); } } M_mode Genetic_Algorithm::m_type(const RepType type) const { #ifdef DEBUG (void)fprintf(logFile, "gs.cc/M_mode Genetic_Algorithm::m_type(RepType type)\n"); #endif /* DEBUG */ switch(type) { case T_BitV: return(BitFlip); case T_RealV: case T_CRealV: return(CauchyDev); case T_IntV: return(IUniformSub); default: (void)fprintf(logFile,"gs.cc/Unrecognized Type (The allowed types are: T_BitV, T_RealV, T_CRealV and T_IntV)!\n"); return(ERR); } } void Genetic_Algorithm::make_table(const int size, ConstReal prob) { register int i, j; double L = 0.0L; #ifdef DEBUG (void)fprintf(logFile, "gs.cc/void Genetic_Algorithm::make_table(int size=%d, Real prob=%f)\n",size, prob); #endif /* DEBUG */ #ifdef DEBUG_MUTATION (void)fprintf(logFile, "\ngs.cc/void Genetic_Algorithm::make_table(int size=%d, Real prob=%f)\n",size, prob); #endif /* DEBUG */ m_table_size = size; mutation_table = new Real[size+1]; mutation_table[0] = pow(1-prob, size); mutation_table[size] = 1; #ifdef DEBUG_MUTATION fprintf(logFile,"mutation_table[0] = %.3f\n", mutation_table[0]); fprintf(logFile,"mutation_table[%d] = %.3f\n", size,mutation_table[size]); #endif i = 1; while (i<=(int)size*prob) { L = 0.0; for (j=1; j<=i; j++) { L += log(size+1-j) - log(j); #ifdef DEBUG_MUTATION fprintf(logFile,"j= %d (size+1-j)= %d log(_)= %.4f log(j)=%.4f L= %.4f\n", j, (size+1-j), log(size+1-j), log(j), L); #endif } L += i*log(prob) + (size-i)*log(1-prob); #ifdef DEBUG_MUTATION fprintf(logFile,"j= %d (size+1-j)= %d log(_)= %.4f log(j)=%.4f L= %.4f\n", j, (size+1-j), log(size+1-j), log(j), L); #endif assert( i > 0 && i<=size); // M Pique 2009-12 TODO - suspect problem if m_rate>1 mutation_table[i] = mutation_table[i-1]+exp(L); #ifdef DEBUG_MUTATION fprintf(logFile,"mutation_table[%d] = %.3f\n", i, mutation_table[i]); #endif i++; } // end while #ifdef DEBUG_MUTATION fprintf(logFile,"L= %.3f exp(L)= %.3f\n", L, exp(L) ); #endif L = exp(L); for (; i1) { #ifdef DEBUG_MUTATION fprintf(logFile,"high-low= %d\n", high-low ); fprintf(logFile,"(high+low)/2= %d mutation_table[(high+low)/2]= %.3f prob= %.3f\n", (high+low)/2, mutation_table[(high+low)/2], prob ); #endif if (mutation_table[(high+low)/2]prob) { high = (high+low)/2; #ifdef DEBUG_MUTATION fprintf(logFile,"high= %d\n", high ); #endif } else { high = low = (high+low)/2; #ifdef DEBUG_MUTATION fprintf(logFile,"low= %d high= %d\n", low, high ); #endif } } return(low); } void Genetic_Algorithm::initialize(const unsigned int pop_size, const unsigned int num_poss_mutations) { register unsigned int i; #ifdef DEBUG (void)fprintf(logFile, "gs.cc/void Genetic_Algorithm::initialize(unsigned int pop_size=%d, ",pop_size); (void)fprintf(logFile, "unsigned int num_poss_mutations=%d)\n",num_poss_mutations); #endif /* DEBUG */ if (alloc!=NULL) { delete [] alloc; } if (ordering!=NULL) { delete [] ordering; } if (mutation_table!=NULL) { delete [] mutation_table; } alloc = new Real[pop_size]; ordering = new unsigned int[pop_size]; for (i=0; i0; num_mutations--) { individual = ignlgi()%pure.num_individuals(); gene_number = ignlgi()%pure[individual].genotyp.num_genes(); #ifdef DEBUG_MUTATION (void)fprintf(logFile, " @__@ mutate(pure[individual=%d].genotyp, gene_number=%d);\n\n", individual, gene_number ); #endif /* DEBUG */ mutate(pure[individual].genotyp, gene_number); pure[individual].age = 0L; pure[individual].mapping();//map genotype to phenotype and evaluate mg_count++; // update statistics: count of mutated genes per run individual_mutated[individual] = TRUE; // for statistics only } // update statistics: count of mutated individuals per run for(unsigned int i=0;i= 0);//debug ordering[temp_index] = temp_ordering; assert(ordering[temp_index] < original_population.num_individuals());//debug assert(ordering[temp_index] >= 0);//debug } // How does Goldberg implement crossover? // Loop over individuals in population for (i=0; i 0.5 ) continue; // 50% probability of crossing a gene or gene-set; next i if ( ! is_rotation_index( i ) ) { // Exchange parent's genes Element temp = father.gread(i); father.write(mother.gread(i), i); mother.write(temp, i); } else if ( is_first_rotation_index(i) ) { // don't crossover within a quaternion, only at the start; next i #ifdef DEBUG_QUAT Quat q_father, q_mother; #ifdef DEBUG_QUAT_PRINT pr( logFile, "DEBUG_QUAT: pre-crossover_uniform() q_father\n" ); #endif // endif DEBUG_QUAT_PRINT // Make sure the quaternion is suitable for 3D rotation q_father = father.readQuat(); #ifdef DEBUG_QUAT_PRINT printQuat( logFile, q_father ); (void) fflush(logFile); #endif // endif DEBUG_QUAT_PRINT assertQuatOK( q_father ); #ifdef DEBUG_QUAT_PRINT pr( logFile, "DEBUG_QUAT: pre-crossover_uniform() q_mother\n" ); (void) fflush(logFile); #endif // endif DEBUG_QUAT_PRINT // Make sure the quaternion is suitable for 3D rotation q_mother = mother.readQuat(); #ifdef DEBUG_QUAT_PRINT printQuat( logFile, q_mother ); (void) fflush(logFile); #endif // endif DEBUG_QUAT_PRINT assertQuatOK( q_mother ); #endif // endif DEBUG_QUAT // Exchange father's or mother's set of rotation genes for (unsigned int j=i; j f'(B) and f(b) => f'(A) is * * f' = (B-A) * (1 - (f-a)/(b-a)) + A * * = (B-A) * (b-f)/(b-a) + A * * Note that it suffices to map f into [0,1], giving * * f' = (b-f)/(b-a) * * Now the expected number of samples generated from a given point is * * N * f'_i / \sum f'_i = N * ((b-f_i)/(b-a)) / \sum ((b-f_i)/(b-a)) * * = N * (b-f_i) / (N*b - \sum f_i) * * Within a given generation, let 'b' be the maximal (worst) individual and * let 'a' be the minimal individual. * * Note: * (1) This calculation is invariant to the value of B, but _not_ * invariant to the value of A. * (2) This selection strategy works fine for functions bounded above, * but it won't necessarily work for functions which are unbounded * above. * * The 'b' parameter is represented as 'Worst' and is selected by the * scale_fitness method. If a value is greater than Worst, it is given a * value of zero for it's expectation. */ /* not static */ void Genetic_Algorithm::selection_proportional(Population &original_population, Individual *const new_pop) { register unsigned int i=0, start_index = 0; int temp_ordering, temp_index; #ifdef DEBUG2 int allzero = 1;//debug Molecule *individualMol;//debug #endif #undef CHECK_ISNAN #ifdef CHECK_ISNAN int allEnergiesEqual = 1; double diffwa = 0.0, invdiffwa = 0.0, firstEnergy = 0.0; #endif #ifdef DEBUG (void)fprintf(logFile, "gs.cc/void Genetic_Algorithm::"); (void)fprintf(logFile, "selection_proportional(Population &original_population, Individual *new_pop)\n"); #endif /* DEBUG */ #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc/At the start of sel_prop: sel_prop_count= %d, start_index= %d\n\n",sel_prop_count, start_index); //debug original_population.printPopulationAsStates(logFile, original_population.num_individuals(), global_ntor);//debug #endif #ifdef CHECK_ISNAN /* * This is the new code to check for the NaN case that could * arise; this will preempt any fatal errors. */ // Calculate expected number of children for each individual assert(finite(worst)); assert(finite(avg)); assert(!ISNAN(worst)); assert(!ISNAN(avg)); diffwa = worst - avg; assert(finite(diffwa)); assert(!ISNAN(diffwa)); if (diffwa != 0.0) { // added by gmm, 4-JUN-1997 invdiffwa = 1.0 / diffwa; if (ISNAN(invdiffwa)) { (void)fprintf(logFile,"WARNING! While doing proportional selection, not-a-number was detected (NaN).\n"); (void)fprintf(logFile,"All members of the population will be arbitrarily allocated 1 child each.\n\n"); for (i=0; i < original_population.num_individuals(); i++) { alloc[i] = 1.0; // arbitrary } // Assume run has converged: converged = 1; (void)fprintf(stderr,"WARNING! The population appears to have converged, so this run will shortly terminate.\n"); } else { assert(finite(invdiffwa)); assert(finite(worst)); assert(finite(original_population.num_individuals())); assert(!ISNAN(invdiffwa)); assert(!ISNAN(worst)); assert(!ISNAN(original_population.num_individuals())); for (i=0; i < original_population.num_individuals(); i++) { alloc[i] = (worst - original_population[i].value(e_mode)) * invdiffwa; assert(finite(original_population[i].value(e_mode))); assert(finite(alloc[i])); assert(!ISNAN(original_population[i].value(e_mode))); assert(!ISNAN(alloc[i])); }// for i }// endif (ISNAN(invdiffwa)) } else if (original_population.num_individuals() > 1) { // diffwa = 0.0, so worst = avg // This implies the population may have converged. converged = 1; // Write warning message to both stderr and logFile... (void)fprintf(stderr,"WARNING! While doing proportional selection, worst (%6.2le) = avg (%6.2le).\n", worst, avg); (void)fprintf(stderr," This would cause a division-by-zero error.\n"); (void)fprintf(stderr," All members of the population will be arbitrarily allocated 1 child each.\n"); (void)fprintf(stderr,"WARNING! The population appears to have converged, so this run will shortly terminate.\n\n"); (void)fprintf(logFile,"WARNING! While doing proportional selection, worst (%6.2le) = avg (%6.2le).\n", worst, avg); (void)fprintf(logFile," This would cause a division-by-zero error.\n"); (void)fprintf(logFile," All members of the population will be arbitrarily allocated 1 child each.\n"); (void)fprintf(logFile,"WARNING! The population appears to have converged, so this run will shortly terminate.\n\n"); alloc[0] = 1.0; // Added by gmm, 2-APR-1997 firstEnergy = original_population[0].value(e_mode); allEnergiesEqual = 1; for (i=1; i < original_population.num_individuals(); i++) { alloc[i] = 1.0; // Added by gmm, 2-APR-1997 allEnergiesEqual = allEnergiesEqual && (firstEnergy == original_population[i].value(e_mode)); } if (allEnergiesEqual) { (void)fprintf(logFile," All individuals in the population have the same fitness (%6.2le)\n", firstEnergy); } else { (void)fprintf(logFile," Here are the fitness values of the population:\n\n"); for (i=0; i < original_population.num_individuals(); i++) { (void)fprintf(logFile,"%3d = %6.2le, ", i+1, original_population[i].value(e_mode) ); } } (void)fprintf(logFile,"\n"); } // diffwa = 0.0, so worst = avg /* * Commented out because this writes too many * errors out -- (worst-avg) is constant inside loop, * so can be brought outside for-loop. * for (i=0; i= 1.0) && (start_index < original_population.num_individuals()); alloc[i]-= 1.0) { new_pop[start_index] = original_population[i]; //new_pop[start_index].incrementAge(); ++start_index; } } #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc/void Genetic_Algorithm::"); //debug (void)fprintf(logFile, "selection_proportional(Population &original_population, Individual *new_pop)\n"); //debug #endif i = 0; #ifdef DEBUG2 int count = 0;//debug (void)fprintf(logFile, "gs.cc/beginning \"while(start_index < original_population.num_individuals()) {\" loop\n"); //debug #endif // ??? start_index = 0; // gmm, 1998-07-13 ??? while (start_index < original_population.num_individuals()) { Real r; // local #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc:596/inside \"while(start_index(=%d) < original_population.num_individuals()(=%d)) \" loop: count= %d\n", start_index, original_population.num_individuals(), ++count); //debug #endif assert(ordering[i] < original_population.num_individuals());//debug r = ranf(); #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc:599/inside debug_ranf= %.3f, alloc[ordering[i]]= %.3e, ordering[i]= %d, i= %d\n", r, alloc[ordering[i]], ordering[i], i); // debug #endif // DEBUG2 if (r < alloc[ordering[i]]) { #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc:603/inside (debug_ranf < alloc[ordering[i]]) is true!\n"); //debug (void)fprintf(logFile, "gs.cc:604/inside about to increment start_index in: \"new_pop[start_index++] = original_population[ordering[i]];\"; right now, start_index= %d\n", start_index); //debug #endif new_pop[start_index] = original_population[ordering[i]]; //new_pop[start_index].incrementAge(); start_index++; #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc:605/inside just incremented start_index, now start_index= %d\n", start_index); //debug #endif }// endif (ranf() < alloc[ordering[i]]) #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc:608/inside i= %d, original_population.num_individuals()= %d\n", i, original_population.num_individuals()); //debug (void)fprintf(logFile, "gs.cc:609/inside about to \"i = (i+1)%%original_population.num_individuals();\"\n"); //debug #endif i = (i+1)%original_population.num_individuals(); #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc:611/inside just done \"i = (i+1)%%original_population.num_individuals();\"\n"); //debug (void)fprintf(logFile, "gs.cc:612/inside i= %d _____________________________________________________\n\n", i); //debug allzero = 1;//debug for (J=0; J < original_population.num_individuals(); J++) {//debug allzero = allzero & (alloc[J] == (Real)0.0);//debug }//debug if (allzero) {//debug (void)fprintf(logFile, "gs.cc: W A R N I N G ! all alloc variables are zero!\n"); //debug }//debug #endif }// endwhile (start_index < original_population.num_individuals()) #ifdef DEBUG2 (void)fprintf(logFile, "gs.cc/finished \"while(start_index < original_population.num_individuals()) \" loop\n"); //debug #endif } /* Probabilistic Binary Tournament Selection * * This type of tournament selection was described in Goldberg and Deb (1991), * and performs the same type of selection as is seen in linear rank * selection. Two individuals are chosen at random, and the better individual * is selected with probability P, 0.5 <= P <= 1. If we let 2P = C, then * we see that the expected number of samples generated by rank r_i is * * N * [2P - 2(2P-1) r_i] , 1 >= P >= 0.5 * * We can again parameterize this ranking with K, the relative probability * between the best and worst individual. Since 2P = C, * P = K/(1+K). */ void Genetic_Algorithm::selection_tournament(Population &original_population, Individual *const new_pop) { register unsigned int i = 0, start_index = 0; int temp_ordering, temp_index; //#define DEBUG #ifdef DEBUG (void)fprintf(logFile, "gs.cc/void Genetic_Algorithm::"); (void)fprintf(logFile, "selection_tournament(Population &original_population, Individual *new_pop)\n"); #endif /* DEBUG */ Real tournament_prob = 0.; // Dummy value - this code seems unfinished M Pique Oct 2009 original_population.msort(original_population.num_individuals()); for (i=0; i= 1.0) && (start_index < original_population.num_individuals()); alloc[i] -= 1.0) { new_pop[start_index++] = original_population[i]; } } for (i=0; i < original_population.num_individuals(); i++) { temp_ordering = ordering[i]; temp_index = ignlgi()%original_population.num_individuals(); ordering[i] = ordering[temp_index]; ordering[temp_index] = temp_ordering; } i = 0; while (start_index < original_population.num_individuals()) { if (ranf() < alloc[ordering[i]]) { new_pop[start_index++] = original_population[ordering[i]]; } i = (i+1)%original_population.num_individuals(); } } /* Linear Ranking Selection This type of selection was described in Goldberg and Deb (1991), Section 4 and subsection 4.2. "Sort the population from best to worst, assign the number of copies [alpha, or 'alloc[]' here] that each individual should receive ..., and then perform proportionate selection according to that assignment." We can again parameterize this ranking with K, the relative probability between the best and worst individual. M Pique: set c0 and c1 (selection coeffient for first individual, slope) givens: k: ratio k=c0/(c0-c1) and that c1=2*(c0-1) (see text) k=c0/(c0-2*(c0-1)) c0= k*(c0-2*(c0-1)) c0= k*c0 -2*k*c0 +2*k c0 = -k*c0 + 2*k c0+(k*c0) = 2*k (1+k)*c0= 2*k c0 = 2*k/(1+k) ratio k is c0 / ( c0 - c1), so k*c0 - k*c1 = c0, (k-1)*c0 = k*c1 Goldberg & Deb : c1=2*(c0-1) so 2*c0 = c1+2 ***/ void Genetic_Algorithm::selection_linear_ranking(/* not const (msort) */ Population &original_population, /* not const */ Individual *const new_pop) { register unsigned int i = 0, start_index = 0; //#define DEBUG #ifdef DEBUG (void)fprintf(logFile, "gs.cc/void Genetic_Algorithm::"); (void)fprintf(logFile, "selection_linear_ranking(Population &original_population, Individual *new_pop)\n"); (void)fprintf(logFile, "gs.cc/ linear_ranking_selection_probability_ratio=%f\n", linear_ranking_selection_probability_ratio); #endif /* DEBUG */ Real c0 = 2*linear_ranking_selection_probability_ratio/(1+linear_ranking_selection_probability_ratio); // K Real c1 = 2*(c0-1); unsigned int num_indiv = original_population.num_individuals(); // abbreviation original_population.msort(original_population.num_individuals()); for (i=0; i=1.0 && start_index0 ) { i = ignlgi()%num_indiv; if(alloc[i]<=0) continue; if(alloc[i]>ranf()) { new_pop[start_index++] = original_population[i]; } alloc[i]=0; // remove from further consideration } if(start_index!=num_indiv) { // put in log (void)fprintf(logFile, "WARNING: gs.cc: linear_ranking_selection found no indiv for %d slot%s of %d.\n", num_indiv-start_index, (num_indiv-start_index)==1?"":"s", num_indiv-fracalloc_start); // just copy most fit indiv into rest of array while(start_index < num_indiv) new_pop[start_index++] = original_population[0]; } } Individual *Genetic_Algorithm::selection(Population &solutions) { Individual *next_generation; #ifdef DEBUG (void)fprintf(logFile, "gs.cc/Individual *Genetic_Algorithm::selection(Population &solutions)\n"); #endif /* DEBUG */ next_generation = new Individual[solutions.num_individuals()]; set_worst(solutions); switch(s_mode) { case Proportional: selection_proportional(solutions, next_generation); break; case LinearRanking: selection_linear_ranking(solutions, next_generation); break; case Tournament: // M Pique October 2009 - does not work so disallowing for now // selection_tournament(solutions, next_generation); (void)fprintf(logFile,"gs.cc/Unimplemented Selection Method - using proportional\n"); selection_proportional(solutions, next_generation); break; case Boltzmann: (void)fprintf(logFile,"gs.cc/Unimplemented Selection Method - using proportional\n"); selection_proportional(solutions, next_generation); break; default: (void)fprintf(logFile,"gs.cc/Unknown Selection Mode!\n"); } return(next_generation); } // Global search is a GA or a PSO // // This is where the action is... SEARCH! // int Genetic_Algorithm::search(Population &solutions, int outlev, FILE *logFile) { register unsigned int i; #ifdef DEBUG /* DEBUG { */ (void)fprintf(logFile, "gs.cc/int Genetic_Algorithm::search(Population &solutions)\n"); #endif /* } DEBUG */ #ifdef DEBUG3 /* DEBUG3 { */ for (i=0; i 0) { solutions.msort(elitism); for (i=0; i= LOGRUNV) { (void)fprintf( logFile, "LS: %d",generations-1); (void)fprintf( logFile, " %d",i+1); (void)fprintf( logFile, " %f",thisPop[i].value(localEvalMode)); } #endif if(ranf() < localsearch_freq ) local_method->search(thisPop[i]); #ifdef LOCALSEARCHDEBUG if (outlev >= LOGRUNV) { (void)fprintf( logFile, " %f",thisPop[i].value(localEvalMode)); (void)fprintf( logFile, " \n"); } #endif } // if a local_method is passed return(0); } src/autodock/pso.h0000666000017400001520000001331012037046154012403 0ustar mpmgl#ifndef _pso_h #define _pso_h #include "gs.h" #include "ls.h" #include "structs.h" extern FILE *logFile; // define class for PSO algorithmic options // to avoid having to change dozens of method signatures whenever // the option set is changed. MP TSRI 2011 struct PSO_Options { double pso_w; // inertia weight double pso_w_start; // pso_w at beginning of run double pso_w_end; // pso_w at conclusion of run, see pso.cc double c1; // cognitive double c2; // social int pso_K; // number of neighbor particles double c; // constriction factor for cPSO MP TODO notused double pso_vmax_scale; // MP Boole pso_neighbors_dynamic; // MP Boole pso_neighbors_symmetric; // MP Boole pso_random_by_dimension; // MP Boole pso_adaptive_velocity; // MP Boole pso_regenerate_at_limit; // MP Boole pso_stage2constriction; // MP Boole pso_interpolate_as_scalars; // MP nothing else is implemented yet // default values for PSO options : public: PSO_Options () : pso_w(1.0), // w pso_w_start(0.9), // pso_w at beginning of run pso_w_end(0.4), // pso_w at conclusion of run c1(2.05), c2(2.05), pso_K(4), c(0.01), pso_vmax_scale(0.1), // MP not yet implemented pso_neighbors_dynamic(false), // pso_neighbors_symmetric(false), // MP not yet implemented pso_random_by_dimension(true), // pso_adaptive_velocity(false), // pso_regenerate_at_limit(true), // pso_stage2constriction(false), // pso_interpolate_as_scalars(true) // { } }; class ParticleSwarmGS : public Global_Search { private: Population *_Pi; // best solution for each individual in its own searching history Individual *_Pg; // current best solution int best; // index in Pi of current global best solution unsigned int pop_size; // population size int size; // number of dimensions (7*nlig + num_torsion) float **v; // velocity float *vmax; //max velocity float *vmin; // min velocity double *xmax; // max coord bound double *xmin; // min coord bound PSO_Options pso_options; unsigned int generations; int outputEveryNgens; Output_pop_stats output_pop_stats; Local_Search *LocalSearchMethod; public: ~ParticleSwarmGS(); ParticleSwarmGS( float *init_vmax, float *init_vmin, double *init_xmax, double *init_xmin, PSO_Options init_pso_options, Local_Search *init_LS, unsigned int init_max_evals, unsigned int init_max_generations, Output_pop_stats output_pop_stats); Individual& getBest(); void initialize(const unsigned int, const unsigned int); unsigned int num_generations(void) const; // The following part are derived virtual functions char *shortname(void); char *longname(void); void reset(void); void reset(const Output_pop_stats&); int terminate(void); int search(Population &, int outlev, FILE * logFile); int localsearch(Population &, Local_Search *, int outlev, FILE * logFile); }; inline char * ParticleSwarmGS::shortname(void) { return "PSO"; } inline char * ParticleSwarmGS::longname(void) { return "PARTICLE SWARM OPTIMIZATION"; } inline ParticleSwarmGS::~ParticleSwarmGS() { if(_Pi) delete _Pi; if(_Pg) delete _Pg; if(v) { for(unsigned int i=0;i < pop_size; i++) delete [] v[i]; delete [] v; } } inline ParticleSwarmGS::ParticleSwarmGS( float *init_vmax, float *init_vmin, double *init_xmax, double *init_xmin, PSO_Options init_pso_options, Local_Search *init_LS, const unsigned int init_max_evals, const unsigned int init_max_generations, Output_pop_stats init_output_pop_stats) : Global_Search( init_max_evals, init_max_generations) { vmax = init_vmax; vmin = init_vmin; xmax = init_xmax; xmin = init_xmin; pso_options = init_pso_options; LocalSearchMethod = init_LS; generations = 0; output_pop_stats = init_output_pop_stats; _Pi =NULL; _Pg = NULL ; v = NULL; } inline Individual& ParticleSwarmGS:: getBest() { return *_Pg; } inline void ParticleSwarmGS::initialize(const unsigned int init_pop_size, const unsigned int ndims) { pop_size = init_pop_size; size = ndims; } // MP adapted from gs.h (can we just have one of these?) inline unsigned int ParticleSwarmGS::num_generations(void) const { return(generations); } // The following part are derived virtual functions //int search(Population &, int outlev, FILE * logFile); inline int ParticleSwarmGS::terminate(void) { if (max_generations>(unsigned) 0) { return((unsigned)generations>=max_generations); } else { return(0); // Don't terminate } } inline void ParticleSwarmGS::reset(void) { generations = 0; //MP pso_w = pso_w_start; if(_Pi) delete _Pi; if(_Pg) delete _Pg; if(v) { for(unsigned int i=0;i < pop_size; i++) delete [] v[i]; delete [] v; } _Pi = NULL; _Pg = NULL; v = NULL; } inline void ParticleSwarmGS::reset(const Output_pop_stats &init_output_pop_stats) { output_pop_stats = init_output_pop_stats; reset(); } /* Constants used for the PSO Work */ #define PSO_D_MAX (7+MAX_TORS) // Max number of dimensions of the search space #define PSO_S_MAX 200 // Max swarm size #define PSO_K_MAX PSO_S_MAX // Max neighbors /*______________________________________________________________________________ **PSO Work Structures */ typedef struct velocity { int size; double v[PSO_D_MAX]; } Velocity; /*______________________________________________________________________________*/ typedef struct position { int size; double x[PSO_D_MAX]; double f; // fitness value of particle double prev_x[PSO_D_MAX]; // previous pos of particle } Position; #endif src/autodock/bestpdb.h0000444000017400001520000000270511451462773013235 0ustar mpmgl/* $Id: bestpdb.h,v 1.6 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef BESTPDB #define BESTPDB #include "constants.h" #include "print_rem.h" #include "strindex.h" #include "print_avsfld.h" void bestpdb( const int ncluster, const int num_in_clu[MAX_RUNS], const int cluster[MAX_RUNS][MAX_RUNS], const Real econf[MAX_RUNS], const Real crd[MAX_RUNS][MAX_ATOMS][SPACE], const char atomstuff[MAX_ATOMS][MAX_CHARS], const int natom, const Boole B_write_all_clusmem, const Real ref_rms[MAX_RUNS]); #endif src/autodock/gs.h0000444000017400001520000002027011607224112012202 0ustar mpmgl/* $Id: gs.h,v 1.24 2011/07/13 05:08:26 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ // These are the classes in the global search hierarchy. Notice that // Global_Search is an abstract base class and as such it can never // be instantiated. For now, the only global search operator is the // Genetic Algorithm. rsh 07/08/95 // ParticleSwarmGS added as another global search spring-summer 2011 rsh and mp #ifndef _GLOBAL_SEARCH_H #define _GLOBAL_SEARCH_H #include "support.h" #include "ls.h" enum M_mode { ERR = -1, BitFlip, CauchyDev, IUniformSub }; enum Selection_Mode { Proportional=0, LinearRanking=1, Tournament=2, Boltzmann=3 }; enum Xover_Mode { TwoPt=0, OnePt=1, Uniform=2, Arithmetic=3, Branch=4 }; enum Worst_Mode { AverageOfN, OfN, Ever }; class Global_Search { public: Global_Search(unsigned int init_max_evals, unsigned int init_max_generations); virtual ~Global_Search(void); virtual int search(Population &, int, FILE *) = 0; virtual int localsearch(Population &, Local_Search *, int, FILE *) = 0; virtual int terminate(void) = 0; virtual void reset(void) = 0; virtual void reset(const Output_pop_stats&) = 0; virtual char * shortname(void) = 0; virtual char * longname(void) = 0; unsigned int max_evals ; unsigned int max_generations ; // the next four are only applicable to Genetic_Algorithm unsigned int cg_count; // statistics - crossover gene-by-gene count unsigned int ci_count; // statistics - crossover indiv-by-indiv count unsigned int mg_count; // statistics - mutation gene-by-gene count unsigned int mi_count; // statistics - mutation indiv-by-indiv count }; inline Global_Search::Global_Search( const unsigned int init_max_evals, const unsigned int init_max_generations ) : max_evals(init_max_evals), max_generations(init_max_generations), cg_count(0), ci_count(0), mg_count(0), mi_count(0) { } // The class Genetic_Algorithm is a Global_Search method, // class Genetic_Algorithm : public Global_Search { // friend void debug(Genetic_Algorithm &, Population &); private: EvalMode e_mode; Selection_Mode s_mode; Xover_Mode c_mode; Worst_Mode w_mode; unsigned int elitism; Real c_rate; Real m_rate; Real localsearch_freq; unsigned int window_size; Real alpha; Real beta; Real tranStep, quatStep, torsStep; int low, high; // should these be int or Real? unsigned int generations; Output_pop_stats output_pop_stats;// gmm 2000.11.1,2003.08.18, MPique 2010.05 unsigned int converged; // gmm 7-jan-98 Real *alloc; Real *mutation_table; unsigned int *ordering; unsigned int m_table_size; double worst, avg; double *worst_window; Real linear_ranking_selection_probability_ratio; double worst_this_generation(const Population &); void set_worst(const Population &); void make_table(int, ConstReal ); int check_table(ConstReal ); M_mode m_type(const RepType) const; void mutate(Genotype &, const int); void mutation(Population &); void crossover(Population &); void crossover_2pt(Genotype &, Genotype &, const unsigned int, const unsigned int); void crossover_uniform(Genotype &, Genotype &, const unsigned int); void crossover_arithmetic(Genotype &, Genotype &, ConstReal ); void selection_proportional(Population &, Individual* const); void selection_linear_ranking(/* sorted */ Population &, /* not const */ Individual *const); void selection_tournament(Population &, Individual* const); Individual *selection(Population &); public: Genetic_Algorithm(void); // Genetic_Algorithm(EvalMode, Selection_Mode, Xover_Mode, Worst_Mode, int, Real, Real, int, unsigned int); // before 2000.11.1 //Genetic_Algorithm(EvalMode, Selection_Mode, Xover_Mode, Worst_Mode, int, Real, Real, int, unsigned int, unsigned int); // after 2000.11.1 Genetic_Algorithm(const EvalMode init_e_mode, const Selection_Mode init_s_mode, const Xover_Mode init_c_mode, const Worst_Mode init_w_mode, const int init_elitism, ConstReal init_c_rate, ConstReal init_m_rate, ConstReal init_localsearch_freq, const int init_window_size, const unsigned int init_max_evals, const unsigned int init_max_generations, const Output_pop_stats&); // after 2010.05 ~Genetic_Algorithm(void); void initialize(unsigned int, unsigned int); void mutation_values(int, int, ConstReal, ConstReal, ConstReal, ConstReal, ConstReal); unsigned int num_generations(void) const; void reset(void); void reset(const Output_pop_stats&); char * shortname(void); char * longname(void); int terminate(void); int search(Population &, int, FILE *); int localsearch(Population &, Local_Search *, int, FILE *); int set_linear_ranking_selection_probability_ratio(ConstReal ); }; // Inline Functions inline Global_Search::~Global_Search(void) { } #ifdef VOIDCONSTRUCTOR // Default values set in this constructor. inline Genetic_Algorithm::Genetic_Algorithm(void) : alloc(NULL), mutation_table(NULL), ordering(NULL), m_table_size(0), worst_window(NULL) { generations = 0; elitism = window_size = low = high = 0; m_rate = 0.02; c_rate = 0.80; localsearch_freq = 0.06; alpha = beta = 0.0; tranStep = 2.0; quatStep = torsStep = DegreesToRadians( 30.0 ); worst = avg = 0.0L; converged = 0; // gmm 7-jan-98 output_pop_stats.level = 0; output_pop_stats.everyNgens = OUTLEV1_GENS; // gmm 2000-nov-1 output_pop_stats.everyNevals = 0; linear_ranking_selection_probability_ratio = 2.0; //mp+rh 10/2009 } #endif inline Genetic_Algorithm::~Genetic_Algorithm(void) { if (worst_window!=NULL) { delete [] worst_window; } if (alloc!=NULL) { delete [] alloc; } if (ordering!=NULL) { delete [] ordering; } if (mutation_table!=NULL) { delete [] mutation_table; } } inline void Genetic_Algorithm::mutation_values(const int init_low, const int init_high, ConstReal init_alpha, ConstReal init_beta, ConstReal init_tranStep, ConstReal init_quatStep, ConstReal init_torStep ) { low = init_low; high = init_high; alpha = init_alpha; beta = init_beta; tranStep = init_tranStep; quatStep = init_quatStep; torsStep = init_torStep; } inline char * Genetic_Algorithm::shortname(void) { return "GA"; } inline char * Genetic_Algorithm::longname(void) { return "GENETIC ALGORITHM"; } inline unsigned int Genetic_Algorithm::num_generations(void) const { return(generations); } inline int Genetic_Algorithm::terminate(void) { if (max_generations>0) { // before 7-jan-98, was: return(generations>=max_generations); return((generations>=max_generations)||(converged==1)); // gmm 7-jan-98 } else { return(0); // Don't terminate } } inline void Genetic_Algorithm::reset(void) { generations = 0; converged = 0; // gmm 7-jan-98 cg_count = ci_count = mg_count = mi_count = 0; // restart statistics } inline void Genetic_Algorithm::reset(const Output_pop_stats& extOutput_pop_stats) { output_pop_stats = extOutput_pop_stats; // gmm 2000.11.1 MPique 2010.05 generations = 0; converged = 0; // gmm 7-jan-98 cg_count = ci_count = mg_count = mi_count = 0; // restart statistics } #endif src/autodock/rep.h0000444000017400001520000002636511535327035012402 0ustar mpmgl/* $Id: rep.h,v 1.19 2011/03/08 04:18:37 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ // These are the classes associated with the Representation class // hierarchy. The Representation class is meant to be a generic // place holder for any type of Representation that a user might // need to build a problem out of. By the way, these derived // (Representation) classes look like perfect candidates for templates // We need to make sure that the const pointers // are never used to indirectly change values! // rsh 07/08/95 // // The type Element was added to take care of all of the void * // rsh 02/23/96 #ifndef _REP_H #define _REP_H #include "rep_constants.h" #include #include "structs.h" #include "typedefs.h" #if 0 #define ACCURACY 0.001 #define REALV_LOW -999.999 //gmm, 2003-11-11 #define REALV_HIGH 999.999 //gmm, 2003-11-11 #else const Real ACCURACY = 0.001; const Real REALV_LOW = -999.999; //gmm, 2003-11-11 const Real REALV_HIGH = 999.999; //gmm, 2003-11-11 #endif // const Real REALV_LOW = -100.0 //gmm, 2003-10-13 // const Real REALV_HIGH = 100.0 //gmm, 2003-10-13 // const Real REALV_LOW = -3.14159265358979323846 //gmm, 1998-07-08 // const Real REALV_HIGH = 3.14159265358979323846 //gmm, 1998-07-08 enum RepType { T_BASE, T_IntV, T_RealV, T_CRealV, T_BitV, T_Orientation }; typedef union { double real; FourByteLong integer; unsigned char bit; } Element; class Representation { protected: unsigned int number_of_pts; RepType mytype; unsigned char normalized; // =1 means the vector's normalized public: Representation(void); Representation(const unsigned int); virtual ~Representation(void); virtual Representation &operator=(const Representation &) = 0; unsigned int number_of_points(void) const; int is_normalized(void) const; void set_normalized_true(void); void set_normalized_false(void); virtual RepType type(void) const; virtual void write(const unsigned char& value, const int) = 0; /* not const, e.g. in bitvector */ virtual void write(const FourByteLong& value, const int) = 0; virtual void write(ConstDouble value, const int) = 0; /* not const, e.g. in RealVector */ virtual void write(const Element& value, const int) = 0; virtual const Element gene(const unsigned int) const = 0; virtual Representation *clone(void) const = 0; virtual const void *internals(void) const = 0; }; class IntVector : public Representation { // friend void debug(IntVector &); protected: static FourByteLong low, high; FourByteLong *vector; const void *internals(void) const; Representation *clone(void) const; public: IntVector(void); IntVector(const int); IntVector(const int, FourByteLong *const); IntVector(const int, const FourByteLong, const FourByteLong); IntVector(const IntVector &); ~IntVector(void); void write(const unsigned char& value, const int); /* not const - inherited */ void write(const FourByteLong& value, const int); /* not const */ void write(ConstDouble value, const int); void write(const Element& value, const int); /* not const */ Representation &operator=(const Representation &); const Element gene(const unsigned int) const; }; class RealVector : public Representation { // friend void debug(RealVector &); protected: Real high, low; double *vector; const void *internals(void) const; Representation *clone(void) const; public: RealVector(void) : Representation(0), high(REALV_HIGH), low(REALV_LOW), vector((double *)NULL) { mytype = T_RealV; } RealVector(/* not const */ int); RealVector(const int, double *const); RealVector(/* not const */ int, ConstDouble, ConstDouble); // Use this to set the first value in the vector--useful for random quaternions RealVector(const int, ConstDouble, ConstDouble, ConstDouble); RealVector(const int, ConstDouble, ConstDouble, ConstDouble, ConstDouble, ConstDouble, ConstDouble); // sets a quaternion's x,y,z,w values // Use this to create a vector of length 3 with these values--useful for random quaternions RealVector(const int, ConstDouble, ConstDouble, ConstDouble, ConstDouble, ConstDouble); RealVector(const RealVector &); ~RealVector(void); void write(const unsigned char&, const int) /* not const - inherited */; void write(const FourByteLong&, const int); /* not const, e.g. in IntVector */ // void write(const void *, int); void write(const Element&, const int) /* not const */; Representation &operator=(const Representation &); // const void *gene(unsigned int) const; #ifdef DEBUG /* inline const Element gene(unsigned int gene_number) const { Element retval; retval.real = vector[gene_number]; return retval; } inline void write(double value, int gene) { value = value < low ? low : value > high ? high : value; vector[gene] = value; } */ // non-inlined versions, possibly with range checking void write(ConstDouble value, const int gene) /* not const */; const Element gene(const unsigned int) const; #else // non-inlined versions, possibly with range checking void write(ConstDouble value, const int gene) /* not const */; const Element gene(unsigned int) const; #endif }; // Maybe this should be derived from RealVector class ConstrainedRealVector : public Representation { // friend debug(ConstrainedRealVector &); protected: static Real high, low; static double sum; double *vector; const void *internals(void) const; Representation *clone(void) const; void normalize(void); /* not const */ public: ConstrainedRealVector(void); ConstrainedRealVector(/* not const */ int); ConstrainedRealVector(int, double *const); ConstrainedRealVector(/* not const */ int, ConstDouble, ConstDouble); ConstrainedRealVector(const ConstrainedRealVector &); ~ConstrainedRealVector(void); void write(const unsigned char& value, const int gene); /* not const - inherited */ void write(const FourByteLong& value, const int gene); /* not const - e.g. in IntVector */ void write(ConstDouble value, const int gene); /* not const */ void write(const Element&, const int gene); /* not const */ void write(ConstDouble a, ConstDouble b, ConstDouble c, ConstDouble d); Representation &operator=(const Representation &); const Element gene(const unsigned int) const; }; class BitVector : public Representation { // friend void debug(BitVector &); protected: static Real one_prob; unsigned char *vector; const void *internals(void) const; Representation *clone(void) const; public: BitVector(void); BitVector(/* not const */ int); BitVector(int, unsigned char *const); BitVector(/* not const */ int, ConstReal); BitVector(const BitVector &); ~BitVector(void); void write(const unsigned char&, const int); /* not const */ void write(const FourByteLong&, const int); /* not const - inherited */ void write(ConstDouble, const int); /* not const - inherited */ // void write(const void *, int); void write(const Element&, const int); /* not const */ Representation &operator=(const Representation &); // const void *gene(unsigned int) const; const Element gene(const unsigned int) const; }; /************************************************************************** Inline Functions **************************************************************************/ inline Representation::Representation(void) : number_of_pts(0) { mytype = T_BASE; } inline Representation::Representation(const unsigned int pts) : number_of_pts(pts) { } inline Representation::~Representation(void) { } inline unsigned int Representation::number_of_points(void) const { return(number_of_pts); } inline int Representation::is_normalized(void) const { return(normalized); } inline void Representation::set_normalized_true(void) { normalized = 1; } inline void Representation::set_normalized_false(void) { normalized = 0; } inline RepType Representation::type(void) const { return(mytype); } inline Representation *Representation::clone(void) const { return(NULL); } inline IntVector::IntVector(void) : Representation(0) { vector = (FourByteLong *)NULL; mytype = T_IntV; } // This constructor does a shallow copy of the array inline IntVector::IntVector(const int num_els, FourByteLong *const array) : Representation(num_els), vector(array) { mytype = T_IntV; } inline IntVector::~IntVector(void) { if(vector!=(FourByteLong *)NULL) { delete [] vector; } } inline Representation *IntVector::clone(void) const { return(new IntVector(*this)); } // This performs a shallow copy of the array inline RealVector::RealVector(const int num_els, double *const array) : Representation(num_els), high(REALV_HIGH), low(REALV_LOW), vector(array) { mytype = T_RealV; } inline RealVector::~RealVector(void) { if(vector!=(double *)NULL) { delete [] vector; } } inline Representation *RealVector::clone(void) const { return(new RealVector(*this)); } inline ConstrainedRealVector::ConstrainedRealVector(void) : Representation(0) { normalized = 1; vector = (double *)NULL; mytype = T_CRealV; } inline ConstrainedRealVector::ConstrainedRealVector(const int num_els, double *const array) : Representation(num_els) { normalized = 0; vector = array; mytype = T_CRealV; } inline ConstrainedRealVector::~ConstrainedRealVector(void) { if(vector!=(double *)NULL) { delete [] vector; } } inline Representation *ConstrainedRealVector::clone(void) const { return(new ConstrainedRealVector(*this)); } inline BitVector::BitVector(void) : Representation(0) { vector = (unsigned char *)NULL; mytype = T_BitV; } // Do a shallow copy inline BitVector::BitVector(int num_els, unsigned char *const array) : Representation(num_els) { vector = array; mytype = T_BitV; } inline BitVector::~BitVector(void) { if(vector!=(unsigned char *)NULL) { delete [] vector; } } inline Representation *BitVector::clone(void) const { return(new BitVector(*this)); } #endif src/autodock/calculateEnergies.cc0000444000017400001520000003732612013555435015367 0ustar mpmgl/* $Id: calculateEnergies.cc,v 1.21 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif /* calculateEnergies.cc */ #include #include #include #include #include "calculateEnergies.h" #include "trilinterp.h" #include "eintcal.h" EnergyBreakdown calculateEnergies( const int natom, // input number of atoms const int ntor, // input number of torsions ConstReal unbound_internal_FE, // input pre-calculated internal energy of unbound state ConstReal torsFreeEnergy, // input constant times number of freely-rotatable bonds const Boole B_have_flexible_residues, // input boolean whether we have flexible residues in protein // trilinterp const Real tcoord[MAX_ATOMS][SPACE], // input coordinates of atoms to be trilinearly-interpolated CONST_FLOAT charge[MAX_ATOMS], // input partial atomic charges CONST_FLOAT abs_charge[MAX_ATOMS], // input absolute magnitude of partial charges CONST_INT type[MAX_ATOMS], // input atom type of each atom #include "map_declare.h" const GridMapSetInfo *const info, // input info->lo[X],info->lo[Y],info->lo[Z], minimum coordinates in x,y,z const int ignore_inter[MAX_ATOMS], // input array of booleans, says to ignore computation intermolecular energies per atom EnergyComponent peratomE[MAX_ATOMS], // output if not NULL - intermolecular energies EnergyComponent *p_totalE, // output if not NULL - total energy components // eintcal const NonbondParam *const nonbondlist, // input list of nonbonds const EnergyTables *const ptr_ad_energy_tables, // input pointer to AutoDock intermolecular, dielectric, solvation lookup tables const int Nnb, // input total number of nonbonds int Nnb_array[3], GroupEnergy *group_energy, const int true_ligand_atoms, const Boole B_calcIntElec, // input boolean whether we must calculate internal electrostatics const Boole B_include_1_4_interactions,// input boolean whether to include 1,4 interactions as non-bonds const Real scale_1_4, // input scaling factor for 1,4 interactions, if included const Real scale_eintermol, // input scaling factor for intermolecular energies const Real qsp_abs_charge[MAX_ATOMS], // input q-solvation parameters const Boole B_use_non_bond_cutoff, // input boolean whether to use a nonbond distance cutoff const int outlev, FILE *logFile ) { EnergyBreakdown eb; initialise_energy_breakdown( &eb, torsFreeEnergy, unbound_internal_FE ); // computing trilinear-interpolated energies from atom = 0 to atom < true_ligand_atoms // gives the intermolecular energy between the ligand and the protein eb.e_inter_moving_fixed = scale_eintermol * trilinterp( 0, true_ligand_atoms, tcoord, charge, abs_charge, type, map, info, ignore_inter, peratomE, p_totalE, &group_energy->inter_moving_fixed); if (B_have_flexible_residues) { // computing trilinear-interpolated energies from atom = true_ligand_atoms to atom < natom // gives the intramolecular energy within the protein // we can ignore the elec_total and emap_total breakdown here eb.e_intra_moving_fixed_rec = trilinterp( true_ligand_atoms, natom, tcoord, charge, abs_charge, type, map, info, ignore_inter, peratomE, NULL, &group_energy->intra_moving_fixed_rec); } if (ntor > 0) { // computing all the nonbond interaction energies fills group_energy structure // with intramolecular energy of ligand, intermolecular energy, and intramolecular energy of receptor (void) eintcal( nonbondlist, ptr_ad_energy_tables, tcoord, Nnb, Nnb_array, group_energy, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, B_have_flexible_residues, outlev, logFile) ; eb.e_intra_moving_moving_lig = group_energy->intra_moving_moving_lig.total; eb.e_inter_moving_moving = group_energy->inter_moving_moving.total; eb.e_intra_moving_moving_rec = group_energy->intra_moving_moving_rec.total; } // update the totals in the energy breakdown structure update_energy_breakdown( &eb ); return eb; } // calculateEnergies() void update_energy_breakdown( /* not const */ EnergyBreakdown *const eb ) { // total intermolecular energy = (1) + (4) eb->e_inter = eb->e_inter_moving_fixed + eb->e_inter_moving_moving; // total intramolecular energy = (3) + (2) + (5) eb->e_intra = eb->e_intra_moving_moving_lig + eb->e_intra_moving_fixed_rec + eb->e_intra_moving_moving_rec; // ligand intramolecular energy = (3) eb->e_intra_lig = eb->e_intra_moving_moving_lig; // receptor intramolecular energy = (2) + (5) eb->e_intra_rec = eb->e_intra_moving_fixed_rec + eb->e_intra_moving_moving_rec; // estimated free energy upon binding eb->deltaG = eb->e_inter + eb->e_intra + eb->e_torsFreeEnergy - eb->e_unbound_internal_FE; } void initialise_energy_breakdown ( /* not const */ EnergyBreakdown *const eb, ConstReal torsFreeEnergy, ConstReal unbound_internal_FE ) { eb->e_inter_moving_fixed = 0.0; // (1) // trilinterp( 0, true_ligand_atoms, ...) eb->e_intra_moving_fixed_rec = 0.0; // (2) // trilinterp( true_ligand_atoms, natom, ...) eb->e_intra_moving_moving_lig = 0.0; // (3) // eintcal( 0, nb_array[0], ...) // group_energy[INTRA_LIGAND] eb->e_inter_moving_moving = 0.0; // (4) // eintcal( nb_array[0], nb_array[1], ...) // group_energy[INTER] eb->e_intra_moving_moving_rec = 0.0; // (5) // eintcal( nb_array[1], nb_array[2], ...) // group_energy[INTRA_RECEPTOR] eb->e_inter = 0.0; // total intermolecular energy = (1) + (4) eb->e_intra = 0.0; // total intramolecular energy = (3) + (2) + (5) eb->e_intra_lig = 0.0; // ligand intramolecular energy = (3) eb->e_intra_rec = 0.0; // receptor intramolecular energy = (2) + (5) eb->e_torsFreeEnergy = torsFreeEnergy; // empirical torsional free energy penalty eb->e_unbound_internal_FE = unbound_internal_FE; // computed internal free energy of the unbound state eb->deltaG = 0.0; // estimated change in free energy upon binding } // calculateBindingEnergies() should only be used at the end of a docking, not during a docking: // this is because the internal energy will be ignored in the Unbound_same_as_bound case, // which might create conformations with high internal energies. EnergyBreakdown calculateBindingEnergies( const int natom, // input number of atoms const int ntor, // input number of torsions ConstReal unbound_internal_FE, // input pre-calculated internal energy of unbound state ConstReal torsFreeEnergy, // input constant times number of freely-rotatable bonds const Boole B_have_flexible_residues, // input boolean whether we have flexible residues in protein // trilinterp const Real tcoord[MAX_ATOMS][SPACE], // input coordinates of atoms to be trilinearly-interpolated CONST_FLOAT charge[MAX_ATOMS], // input partial atomic charges CONST_FLOAT abs_charge[MAX_ATOMS], // input absolute magnitude of partial charges CONST_INT type[MAX_ATOMS], // input atom type of each atom #include "map_declare.h" const GridMapSetInfo *const info, // input info->lo[X],info->lo[Y],info->lo[Z], minimum coordinates in x,y,z const int ignore_inter[MAX_ATOMS], // input array of booleans, says to ignore computation intermolecular energies per atom EnergyComponent peratomE[MAX_ATOMS], // output if not NULL - intermolecular energies EnergyComponent *p_totalE, // output if not NULL - total energy components // eintcal const NonbondParam *const nonbondlist, // input list of nonbonds const EnergyTables *const ptr_ad_energy_tables, // input pointer to AutoDock intermolecular, dielectric, solvation lookup tables const int Nnb, // input total number of nonbonds int Nnb_array[3], GroupEnergy *group_energy, const int true_ligand_atoms, const Boole B_calcIntElec, // input boolean whether we must calculate internal electrostatics const Boole B_include_1_4_interactions,// input boolean whether to include 1,4 interactions as non-bonds ConstReal scale_1_4, // input scaling factor for 1,4 interactions, if included const Real qsp_abs_charge[MAX_ATOMS], // input q-solvation parameters const Boole B_use_non_bond_cutoff, // input boolean whether to use a nonbond distance cutoff const Unbound_Model ad4_unbound_model, const int outlev, FILE *logFile ) { EnergyBreakdown eb; initialise_binding_energy_breakdown( &eb, torsFreeEnergy, unbound_internal_FE , ad4_unbound_model); // computing trilinear-interpolated energies from atom = 0 to atom < true_ligand_atoms // gives the intermolecular energy between the ligand and the protein eb.e_inter_moving_fixed = trilinterp( 0, true_ligand_atoms, tcoord, charge, abs_charge, type, map, info, ignore_inter, peratomE, p_totalE, &group_energy->inter_moving_fixed); if (B_have_flexible_residues) { // computing trilinear-interpolated energies from atom = true_ligand_atoms to atom < true_ligand_atoms // gives the intramolecular energy within the protein // we can ignore the elec_total and emap_total breakdown here eb.e_intra_moving_fixed_rec = trilinterp( true_ligand_atoms, natom, tcoord, charge, abs_charge, type, map, info, ignore_inter, peratomE, NULL, &group_energy->intra_moving_fixed_rec); } if (ntor > 0) { // computing all the nonbond interaction energies fills group_energy structure // with intramolecular energy of ligand, intermolecular energy, and intramolecular energy of receptor (void) eintcal( nonbondlist, ptr_ad_energy_tables, tcoord, Nnb, Nnb_array, group_energy, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, B_have_flexible_residues, outlev, logFile) ; eb.e_intra_moving_moving_lig = group_energy->intra_moving_moving_lig.total; eb.e_inter_moving_moving = group_energy->inter_moving_moving.total; eb.e_intra_moving_moving_rec = group_energy->intra_moving_moving_rec.total; } // update the totals in the energy breakdown structure update_binding_energy_breakdown( &eb, ad4_unbound_model ); return eb; } // calculateBindingEnergies() void update_binding_energy_breakdown( /* not const */ EnergyBreakdown *const eb, const Unbound_Model ad4_unbound_model ) { // total intermolecular energy = (1) + (4) eb->e_inter = eb->e_inter_moving_fixed + eb->e_inter_moving_moving; // total intramolecular energy = (3) + (2) + (5) eb->e_intra = eb->e_intra_moving_moving_lig + eb->e_intra_moving_fixed_rec + eb->e_intra_moving_moving_rec; // ligand intramolecular energy = (3) eb->e_intra_lig = eb->e_intra_moving_moving_lig; // receptor intramolecular energy = (2) + (5) eb->e_intra_rec = eb->e_intra_moving_fixed_rec + eb->e_intra_moving_moving_rec; // Set the internal energy of the unbound state switch (ad4_unbound_model) { // in AutoDock 4.2, the default unbound model is "unbound is same as bound" case Unbound_Default: case Unbound_Same_As_Bound: default: // Update the unbound internal energy, setting it to the current internal energy eb->e_unbound_internal_FE = eb->e_intra; // current internal energy of the ligand + flexres unbound state (2)+(3)+(5) eb->deltaG = eb->e_inter + eb->e_torsFreeEnergy; break; case User: case Extended: case Compact: // The unbound internal energy has already been set in // initialise_energy_breakdown() to the value passed in unbound_internal_FE // There is no need to update here. eb->deltaG = eb->e_inter + eb->e_intra + eb->e_torsFreeEnergy - eb->e_unbound_internal_FE; break; } // estimated free energy upon binding eb->deltaG = eb->e_inter + eb->e_intra + eb->e_torsFreeEnergy - eb->e_unbound_internal_FE; } void initialise_binding_energy_breakdown( /* not const */ EnergyBreakdown *const eb, ConstReal torsFreeEnergy, ConstReal unbound_internal_FE , const Unbound_Model ad4_unbound_model) { eb->e_inter_moving_fixed = 0.0; // (1) // trilinterp( 0, true_ligand_atoms, ...) eb->e_intra_moving_fixed_rec = 0.0; // (2) // trilinterp( true_ligand_atoms, natom, ...) eb->e_intra_moving_moving_lig = 0.0; // (3) // eintcal( 0, Nnb_array[0], ...) // group_energy[INTRA_LIGAND] eb->e_inter_moving_moving = 0.0; // (4) // eintcal( Nnb_array[0], Nnb_array[1], ...) // group_energy[INTER] eb->e_intra_moving_moving_rec = 0.0; // (5) // eintcal( Nnb_array[1], Nnb_array[2], ...) // group_energy[INTRA_RECEPTOR] eb->e_inter = 0.0; // total intermolecular energy = (1) + (4) eb->e_intra = 0.0; // total intramolecular energy = (3) + (2) + (5) eb->e_intra_lig = 0.0; // ligand intramolecular energy = (3) eb->e_intra_rec = 0.0; // receptor intramolecular energy = (2) + (5) eb->e_torsFreeEnergy = torsFreeEnergy; // empirical torsional free energy penalty // Set the internal energy of the unbound state switch (ad4_unbound_model) { // in AutoDock 4.2, the default unbound model is "unbound is same as bound" case Unbound_Same_As_Bound: default: // Update the unbound internal energy, setting it to the current internal energy eb->e_unbound_internal_FE = eb->e_intra_lig; // current internal energy of the ligand unbound state break; case User: case Extended: case Compact: // Set the unbound internal energy to the value passed in unbound_internal_FE eb->e_unbound_internal_FE = unbound_internal_FE; // supplied internal energy of the ligand unbound state break; } eb->deltaG = 0.0; // estimated change in free energy upon binding } // EOF src/autodock/hybrids.h0000444000017400001520000000776111607224112013247 0ustar mpmgl/* $Id: hybrids.h,v 1.21 2011/07/13 05:08:26 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /******************************************************************************* Due to the fact that *.c files are compiled differently than *.cc (because of the mangled C++ names), this is a separate header file that serves much the same purpose as other prototypes headers. 2/6/96 rsh Can get rid of the individual #if-#endif brackets around the fcns. *******************************************************************************/ #include "constants.h" #ifndef _STRUCTS_H #include "structs.h" #endif #include "gs.h" #include "ls.h" #include "support.h" #ifndef CALL_GLSS #define CALL_GLSS State call_glss(Global_Search *const global_method, Local_Search *const local_method, const State& now, const unsigned int num_evals, const unsigned int pop_size, const int outlev, const Output_pop_stats& extOutput_pop_stats, Molecule *const mol, const Boole B_RandomTran0, const Boole B_RandomQuat0, const Boole B_RandomDihe0, const GridMapSetInfo *const info, const char *const FN_pop_file, /* not const */ int end_of_branch[MAX_TORS]); Representation **generate_R(int num_torsions, GridMapSetInfo *info ); Representation **generate_R_quaternion(int num_torsions, GridMapSetInfo *info ); Genotype generate_Gtype(const int num_torsions, const GridMapSetInfo *const info ); Phenotype generate_Ptype(const int num_torsions, const GridMapSetInfo *const info ); Individual random_ind(const int num_torsions, const GridMapSetInfo *const info ); #endif #ifndef CALL_GLSS_TORS #define CALL_GLSS_TORS State call_glss_tors(Global_Search *const global_method, Local_Search *const local_method, const State& now, const unsigned int num_evals, const unsigned int pop_size, const int outlev, const Output_pop_stats& extOutput_pop_stats, Molecule *const mol, const Boole B_RandomDihe0, const GridMapSetInfo *const info, const char *const FN_pop_file); Representation **generate_R_tors(int num_torsions, GridMapSetInfo *info ); Genotype generate_Gtype_tors(int num_torsions, GridMapSetInfo *info ); Phenotype generate_Ptype_tors(int num_torsions, GridMapSetInfo *info ); Individual random_ind_tors(const int num_torsions, const GridMapSetInfo *const info ); #endif #ifndef CALL_LS #define CALL_LS State call_ls(Local_Search *local_method, const State& now, unsigned int pop_size, Molecule *mol); #endif #ifndef CALL_GS #define CALL_GS State call_gs(Global_Search *global_method, State& now, unsigned int num_evals, unsigned int pop_size, Molecule *mol, Output_pop_stats& extOutput_pop_stats, GridMapSetInfo *info, int end_of_branch[MAX_TORS], int outlev, FILE * logFile); #endif #ifndef CALL_PSO #define CALL_PSO //State call_cpso(Local_Search *const local_method, const State& sInit, const int n_exec, const int S, const int D, // double *const xmin, double *const xmax, const unsigned int num_evals, const int K, // ConstDouble c1, ConstDouble c2, const int outlev); #endif #ifndef MMM #define MMM void minmeanmax( FILE *const fp, const Population &pop, const int num_its, const GridMapSetInfo *const info ); #endif src/autodock/calculateEnergies.h0000444000017400001520000001523612013555435015225 0ustar mpmgl/* $Id: calculateEnergies.h,v 1.15 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef CALCULATEENERGIES #define CALCULATEENERGIES #include #include "autocomm.h" #include "constants.h" #include "structs.h" EnergyBreakdown calculateEnergies( const int natom, // input number of atoms const int ntor, // input number of torsions ConstReal unbound_internal_FE, // input pre-calculated internal energy of unbound state ConstReal torsFreeEnergy, // input constant times number of freely-rotatable bonds const Boole B_have_flexible_residues, // input boolean whether we have flexible residues in protein // trilinterp const Real tcoord[MAX_ATOMS][SPACE], // input coordinates of atoms to be trilinearly-interpolated CONST_FLOAT charge[MAX_ATOMS], // input partial atomic charges CONST_FLOAT abs_charge[MAX_ATOMS], // input absolute magnitude of partial charges CONST_INT type[MAX_ATOMS], // input atom type of each atom #include "map_declare.h" GridMapSetInfo *info, // input info->lo[X],info->lo[Y],info->lo[Z], minimum coordinates in x,y,z const int ignore_inter[MAX_ATOMS], // input array of booleans, says to ignore computation intermolecular energies per atom EnergyComponent peratomE[MAX_ATOMS], // output if not NULL - intermolecular energies EnergyComponent *p_totalE, // output if not NULL - total energy components // eintcal const NonbondParam * const nonbondlist, // input list of nonbonds const EnergyTables *ptr_ad_energy_tables, // input pointer to AutoDock intermolecular, dielectric, solvation lookup tables const int Nnb, // input total number of nonbonds const Boole B_calcIntElec, // input boolean whether we must calculate internal electrostatics const Boole B_include_1_4_interactions,// input boolean whether to include 1,4 interactions as non-bonds ConstReal scale_1_4, // input scaling factor for 1,4 interactions, if included ConstReal scale_eintermol, // input scaling factor for intermolecular energies const Real qsp_abs_charge[MAX_ATOMS], // input q-solvation parameters const Boole B_use_non_bond_cutoff, // input boolean whether to use a nonbond distance cutoff const Unbound_Model ad4_unbound_model, const int outlev, FILE *logFile ); void update_energy_breakdown( /* not const */ EnergyBreakdown * eb ); //FIXME: Steffen: this misses the extra parameter const Unbound_Model ad4_unbound_model void initialise_energy_breakdown ( /* not const */ EnergyBreakdown *const eb, ConstReal torsFreeEnergy, ConstReal unbound_internal_FE ); EnergyBreakdown calculateBindingEnergies( int natom, // input number of atoms int ntor, // input number of torsions ConstReal unbound_internal_FE, // input pre-calculated internal energy of unbound state ConstReal torsFreeEnergy, // input constant times number of freely-rotatable bonds Boole B_have_flexible_residues, // input boolean whether we have flexible residues in protein // trilinterp const Real tcoord[MAX_ATOMS][SPACE], // input coordinates of atoms to be trilinearly-interpolated CONST_FLOAT charge[MAX_ATOMS], // input partial atomic charges CONST_FLOAT abs_charge[MAX_ATOMS], // input absolute magnitude of partial charges CONST_INT type[MAX_ATOMS], // input atom type of each atom #include "map_declare.h" const GridMapSetInfo *const info, // input info->lo[X],info->lo[Y],info->lo[Z], minimum coordinates in x,y,z const int ignore_inter[MAX_ATOMS], // input array of booleans, says to ignore computation intermolecular energies per atom EnergyComponent peratomE[MAX_ATOMS], // output if not NULL - intermolecular energies EnergyComponent *p_totalE, // output if not NULL - total energy components // eintcal const NonbondParam *const nonbondlist, // input list of nonbonds const EnergyTables *const ptr_ad_energy_tables, // input pointer to AutoDock intermolecular, dielectric, solvation lookup tables const int Nnb, // input total number of nonbonds int Nnb_array[3], GroupEnergy *group_energy, const int true_ligand_atoms, const Boole B_calcIntElec, // input boolean whether we must calculate internal electrostatics const Boole B_include_1_4_interactions,// input boolean whether to include 1,4 interactions as non-bonds ConstReal scale_1_4, // input scaling factor for 1,4 interactions, if included const Real qsp_abs_charge[MAX_ATOMS], // input q-solvation parameters const Boole B_use_non_bond_cutoff, // input boolean whether to use a nonbond distance cutoff const Unbound_Model ad4_unbound_model, const int outlev, FILE *logFile ); void update_binding_energy_breakdown( /* not const */ EnergyBreakdown *const eb, const Unbound_Model ad4_unbound_model); void initialise_binding_energy_breakdown ( EnergyBreakdown *const eb, ConstReal torsFreeEnergy, ConstReal unbound_internal_FE, const Unbound_Model ad4_unbound_model); #endif src/autodock/initautodock.cc0000444000017400001520000002476611737173724014462 0ustar mpmgl/* $Id: initautodock.cc,v 1.18 2012/04/05 01:39:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include "initautodock.h" #define TINYDELTA 0.001 /* To nudge ligand into grid... */ #define AddNewHardCon(iCon,low,upp) F_TorConRange[i][iCon][LOWER]=low;F_TorConRange[i][iCon][UPPER]=upp extern int keepresnum; extern FILE *logFile; extern char *programname; void initautodock( const char atomstuff[MAX_ATOMS][MAX_CHARS], /* not const */ Real crd[MAX_ATOMS][SPACE], const Real crdpdb[MAX_ATOMS][SPACE], const int natom, const int ntor, /* not const */ State *const s0, const int tlist[MAX_TORS+1][MAX_ATOMS], const Real vt[MAX_TORS][SPACE], const int true_ligand_atoms, const int outlev, const GridMapSetInfo *const info ) { Boole B_change = FALSE; Boole B_eq_and_opp = TRUE; Boole B_move_inside = FALSE; Boole B_outside; char note[LINE_LEN]; char rec8[10]; static char axis[] = {"xyz"}; Real delta[MAX_ATOMS][SPACE]; Real delta_max[SPACE]; Real delta_min[SPACE]; Real last_delta[SPACE]; int ip[SPACE]; int ip_max[SPACE]; int ip_min[SPACE]; register int xyz = 0; register int i = 0; /* ** Initialize the automated docking simulation, */ /* Initialize the delta arrays... */ for (xyz = 0; xyz < SPACE; xyz++) { delta_min[xyz] = BIG; delta_max[xyz] = -BIG; ip[xyz] = ip_min[xyz] = ip_max[xyz] = 0; } for (i = 0; i < natom; i++) { for (xyz = 0; xyz < SPACE; xyz++) { delta[i][xyz] = 0.; } } if (outlev > LOGLIGREAD) { pr(logFile, "Allowable atom-coordinates are within these grid extents:\n\n"); pr(logFile, "\t%7.3f < x <%7.3f\n\t%7.3f < y <%7.3f\n\t%7.3f < z <%7.3f\n\n", (double)info->lo[X], (double)info->hi[X], (double)info->lo[Y], (double)info->hi[Y], (double)info->lo[Z], (double)info->hi[Z]); } do { /* ** Re-position the Small Molecule *until* it is inside grid... */ /* Assume inside, until proved otherwise */ B_outside = FALSE; /* if inside, there's no need to move inside. */ B_move_inside = FALSE; for (xyz = 0; xyz < SPACE; xyz++) { last_delta[xyz] = delta[ip[xyz]][xyz]; } if (outlev >= LOGLIGREAD ) { pr( logFile, "Initializing the correction vectors and pointers.\n"); } /* Initialize the delta arrays... */ for (xyz = 0; xyz < SPACE; xyz++) { delta_min[xyz] = BIG; delta_max[xyz] = -BIG; ip[xyz] = ip_min[xyz] = ip_max[xyz] = 0; } for (i = 0; i < natom; i++) { for (xyz = 0; xyz < SPACE; xyz++) { delta[i][xyz] = 0.; } } if (outlev >= LOGLIGREAD ) { mkUnitQuat( &(s0->Q) ); // assure is normalized AxisAngle aa = QuatToAxisAngle(s0->Q); pr( logFile, "Undoing all previous ligand transformations.\n"); pr( logFile, "Resetting ligand to input PDBQ coordinates centred on \"about\" coordinates.\n" ); if (ntor > 0) { pr( logFile, "Applying initial (relative) torsions... (\"0.0\" implies unchanged)\n" ); pr( logFile,"\ndihe0 "); for (i=0; itor[i]); } } pr( logFile, "\nApplying initial translation...\n"); pr( logFile, "Ligand translated to: %+.3f %+.3f %+.3f\n\n", s0->T.x, s0->T.y, s0->T.z ); pr( logFile, "Applying initial quaternion...\n"); pr( logFile, "Ligand rigid-body-rotated by: %+.1f degrees, about unit vector: %+.3f %+.3f %+.3f.\n\n", RadiansToDegrees(aa.ang), aa.nx, aa.ny, aa.nz); flushLog; } cnv_state_to_coords( *s0, vt, tlist, ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); // all const except crd for (i = 0; i < natom; i++) { B_outside = is_out_grid_info( crd[i][X], crd[i][Y], crd[i][Z] ); if ( B_outside ) { strncpy( rec8, &atomstuff[i][13], (size_t)8); rec8[8]='\0'; if (outlev >= LOGLIGREAD) { pr( logFile, "WARNING: Atom %s is outside grid!\n", rec8); } /* ** Remember to move ligand inside grid... */ B_move_inside = TRUE; /* ** Figure out the deltas needed to move back into grid, */ for (xyz = 0; xyz < SPACE; xyz++) { if ( crd[i][xyz] < info->lo[xyz] ) { delta[i][xyz] = info->lo[xyz] - crd[i][xyz] + TINYDELTA; if (outlev >= LOGLIGREAD ) { pr( logFile,"%s: atom %d, %c=%.3f, is too low, since grid-min=%.3f; ", programname, i+1, axis[xyz], crd[i][xyz], info->lo[xyz] ); pr( logFile,"increase %c by at least %.3f A\n", axis[xyz], (double)delta[i][xyz] ); } } else if ( crd[i][xyz] == info->lo[xyz] ) { if (outlev >= LOGLIGREAD ) { pr( logFile,"%s: \"is_out_grid\"//lo macro failure on atom %d, %c-axis. Overriding move_inside instruction.\n", programname,i+1,axis[xyz]); } B_move_inside = FALSE; } if ( crd[i][xyz] > info->hi[xyz] ) { delta[i][xyz] = info->hi[xyz] - crd[i][xyz] - TINYDELTA; if (outlev >= LOGLIGREAD ) { pr( logFile,"%s: atom %d, %c=%.3f, is too high, since grid-max=%.3f;", programname, i+1, axis[xyz], crd[i][xyz], info->hi[xyz] ); pr( logFile,"decrease %c by at least %.3f A\n", axis[xyz], -(double)delta[i][xyz] ); } } else if ( crd[i][xyz] == info->hi[xyz] ) { if (outlev >= LOGLIGREAD ) { pr( logFile,"%s: \"is_out_grid\"//hi macro failure on atom %d, %c-axis. Overriding move_inside instruction.\n", programname,i+1,axis[xyz]); } B_move_inside = FALSE; } }/*xyz*/ if (outlev >= LOGLIGREAD ) { pr( logFile,"\n" ); } }/*if B_outside*/ }/*i*/ flushLog; if ( B_move_inside ) { if (outlev >= LOGLIGREAD ) { pr(logFile,"Axis Atom delta delta_max ip_max delta_min ip_min axis\n"); pr(logFile,"____ ____ _______ _________ ______ _________ ______ ____\n"); } for (i = 0; i < natom; i++) { for (xyz = 0; xyz < SPACE; xyz++) { B_change = FALSE; if (delta[i][xyz] > delta_max[xyz]) { delta_max[xyz] = delta[i][xyz]; ip_max[xyz] = i; B_change = TRUE; } if (delta[i][xyz] < delta_min[xyz]) { delta_min[xyz] = delta[i][xyz]; ip_min[xyz] = i; B_change = TRUE; } if ((i>0) && B_change && (outlev >= LOGLIGREAD )) { pr(logFile," %c %3d %7.3f %7.3f %3d %7.3f %3d\n", axis[xyz], (i+1), delta[i][xyz], delta_max[xyz], ip_max[xyz], delta_min[xyz], ip_min[xyz]); } } /*xyz*/ } /*i*/ for (xyz = 0; xyz < SPACE; xyz++) { if ( fabs((double)delta_min[xyz]) > fabs((double)delta_max[xyz]) ) { ip[xyz] = ip_min[xyz]; } else { ip[xyz] = ip_max[xyz]; } } /*xyz*/ if (outlev >= LOGLIGREAD ) { pr( logFile, "\n%s:\nLast tran0 correction vector was:\t(%.3f, %.3f, %.3f) \n", programname, (double)last_delta[X], (double)last_delta[Y], (double)last_delta[Z] ); pr( logFile, "tran0 correction vector is now:\t(%.3f, %.3f, %.3f) \n", (double)delta[ip[X]][X], (double)delta[ip[Y]][Y], (double)delta[ip[Z]][Z] ); } /*Assume*/ B_eq_and_opp = TRUE; for (xyz = 0; xyz < SPACE; xyz++) { B_eq_and_opp = (delta[ip[xyz]][xyz] == -last_delta[xyz]) && B_eq_and_opp; } if (B_eq_and_opp) { prStr( note, "\n>>> Ligand does not fit within grid, while in this orientation!\n"); pr_2x( stderr, logFile, note ); prStr( note, ">>> Trying a new, randomly-generated rigid body rotation. (overriding user-specified initial rotation values)\n"); pr_2x( stderr, logFile, note ); s0->Q = randomQuat(); }/*if (B_eq_and_opp)*/ if (outlev > 1) { pr( logFile, "\n%s:\n*** Changing initial-translation (tran0 override):\n", programname ); pr( logFile, "from:\ttran0 %.3f %.3f %.3f \n", s0->T.x, s0->T.y, s0->T.z ); } s0->T.x += delta[ip[X]][X]; s0->T.y += delta[ip[Y]][Y]; s0->T.z += delta[ip[Z]][Z]; if (outlev > 1) { pr( logFile, "to:\ttran0 %.3f %.3f %.3f \n\n", s0->T.x, s0->T.y, s0->T.z ); } }/*if B_move_inside*/ } while ( B_move_inside ); flushLog; } /* EOF */ src/autodock/call_cpso.cc0000666000017400001520000002341111743414453013706 0ustar mpmgl/* main.cc */ #include #include #include // time_t time(time_t *tloc); #include #include #include #include // tolower #include #include "call_cpso.h" #include "printdate.h" #include "timesyshms.h" #include "assert.h" #include "eval.h" #include "qmultiply.h" #include "ranlib.h" #include "support.h" #include "ls.h" extern FILE *logFile; extern Eval evaluate; Representation **cnv_state_to_rep2(const State &state) { register int i; Representation **retval; retval = new Representation *[5]; retval[0] = new RealVector(1); retval[0]->write(state.T.x, 0); retval[1] = new RealVector(1); retval[1]->write(state.T.y, 0); retval[2] = new RealVector(1); retval[2]->write(state.T.z, 0); retval[3] = new RealVector(4); retval[3]->write(state.Q.x, 0); retval[3]->write(state.Q.y, 1); retval[3]->write(state.Q.z, 2); retval[3]->write(state.Q.w, 3); retval[4] = new RealVector(state.ntor); for(i=0; iwrite(state.tor[i], i); } return(retval); } Individual cnv_state_to_ind2(const State &original, const int ntor) { // BEGIN ADDITION // Added by gmm, 27-MAR-97, to solve these compiler warnings: // // call_ls.cc:59: warning: In this statement, the initialization of a non-const reference requires a temporary for "Genotype(5,cnv_state_to_rep(original))". (reftemporary) // call_ls.cc:59: warning: In this statement, the initialization of a non-const reference requires a temporary for "Phenotype(5,cnv_state_to_rep(original))". (reftemporary) // call_ls.cc:59: warning: In this statement, the initialization of a non-const reference requires a temporary for "(Individual(Genotype(5,cnv_state_to_rep(original)),Phenotype(5,cnv_state_to_rep(original))))". (reftemporary) Genotype temp_Gtype; Phenotype temp_Ptype; temp_Gtype = Genotype(5, cnv_state_to_rep2(original)); temp_Ptype = Phenotype(5, cnv_state_to_rep2(original)); Individual temp(temp_Gtype, temp_Ptype); return(temp); // END ADDITION } State call_cpso(Local_Search *const local_method, const State& sInit, const int n_exec, const int S, //swarm size const int D, //number of dimensions:7 + ntor double *const xmin, double *const xmax, const unsigned int num_evals, const int K, ConstDouble c1, ConstDouble c2, const int outlev) { int nb_eval = 0; Position Xi[S_max]; //Max swarm size set to 1024 in constants.h Velocity Vi[S_max]; Position P[S_max]; State sNew[S_max]; State sTemp; Individual iTemp; int g, s, d, i, m , best; double pso_energy; double energy_prev; double min= 0.0; int init_links; int LINKS[S_max][S_max]; float prev_value[S_max]; int evaluations=0; double Vmin[D_max], Vmax[D_max]; //Constants for the Constriction PSO double chi,phi; //State sbNew[S_max]; std::vector sbNew(S_max, State(sInit)); int sb = 0; int ntor = sInit.ntor; evaluate.reset(); // Calculating chi for CPSO phi = c1 + c2; //Use formula from Clerc, M. Kennedy, J., Evolutionary //Computation, IEEE Transactions on , vol. 6, no. 1, 58-73 (2002). //TODO: check reference chi = 2.0 / (2.0 - phi - sqrt( (phi * phi) - (4 * phi) )); chi = fabs(chi); fprintf(logFile, "\nConstants used for the Constriction PSO \nc1: %lf c2: %lf phi: %lf chi: %lf S: %d\n", c1, c2, phi, chi, S); // Initialization of the Particles for( s = 0; s < S ; s++) { //Updating evaluations evaluations++; if (outlev > LOGRUNBASIC ) { pr(logFile, "PSO: Updating the swarm at move %d (= %d and %u evaluations)\n", nb_eval+1, evaluations, (unsigned int) evaluate.evals()); } Xi[s].size = D; Vi[s].size = D; //Initialise the Particle initialiseParticle(s, D, Xi, Vi, xmin, xmax, Vmin, Vmax); sNew[s]=sInit; copyDimension(&sNew[s], Xi[s]); //First Evaluations Xi[s].f = evaluate.evalpso(&sNew[s]);//E-test if (outlev >= 2) { pr(logFile, "\n(Initialization) Particle %d has Energy= %8.2lf\n", s, Xi[s].f); printState(logFile, sNew[s], 0); } P[s] = Xi[s];// Best Postion = current One // RG store the current energy value of particle prev_value[s] = BIG; } //for loop on index //Find the best best=0; for (s=0; s= LOGRUNV) { pr(logFile, "\nPSO: Updating the swarm at move %d (= %d and %u evaluations)\n", nb_eval+1, evaluations, (unsigned int) evaluate.evals()); } //..find the best informant g = s; for (m=0; m= prev_value[s]) // Relaxation Velocity Update { Vi[s].v[d] = chi * (Vi[s].v[d] + c1 * random_range(0,1) * (P[s].x[d] - Xi[s].x[d]) + c2 * random_range(0,1) * (P[g].x[d] - Xi[s].x[d])); } if (Vi[s].v[d] > Vmax[d]) { Vi[s].v[d] = Vmax[d]; } Xi[s].x[d] = Xi[s].x[d] + Vi[s].v[d]; // -----Constriction -PSO ------End--- } //..interval confinement (keep in the box) for (d=0; d5) { if (Xi[s].x[d] > PI) { //printf("\n Value Initial = %lf", Xi[s].x[d]); Xi[s].x[d] = Xi[s].x[d] - ((int)(Xi[s].x[d] / PI) * PI); //Vi[s].v[d]= 0.0 ; } if (Xi[s].x[d] < -PI) { //Xi[s].x[d] %= -PI; Xi[s].x[d] = Xi[s].x[d] - ((int)(Xi[s].x[d] / -PI) * -PI); //Vi[s].v[d]= 0.0 ; } } else { if(Xi[s].x[d] < xmin[d]) { Xi[s].x[d]= random_range(xmin[d], xmax[d]); Vi[s].v[d]= random_range(Vmin[d], Vmax[d]) ; } if(Xi[s].x[d] > xmax[d]) { Xi[s].x[d]= random_range(xmin[d], xmax[d]); Vi[s].v[d]= random_range(Vmin[d], Vmax[d]) ; } } }//for // copy the dimension to State Variable copyDimension(&sNew[s], Xi[s]); //...evaluate the new position prev_value[s] = Xi[s].f; Xi[s].f= evaluate.evalpso(&sNew[s]);//E-test if (outlev >= LOGRUNVV) { pr(logFile,"\nSwarmMove: (%d) \tParticle: %d \tEnergy= %8.2lf\n", nb_eval + 1, s + 1, Xi[s].f); printState(logFile, sNew[s], 0); } if(Xi[s].f <= Xi[sb].f) sb=s; } //s copyDimension(&sbNew[s], Xi[sb]); if (local_method !=NULL) { iTemp = cnv_state_to_ind2(sbNew[s], (D-7)); local_method->search(iTemp); sbNew[s] = iTemp.state(ntor); //pr(logFile, "\nsbNew[%d].T.x==%f @@@\n", s, sbNew[s].T.x); }; for (s=0; s= energy_prev) init_links = 1; else init_links = 0; energy_prev = pso_energy; if (outlev >= LOGRUNV) { pr(logFile, "PSO- Run: %2d \tPSObest Energy@Swarm_Move: %4d \tP= %8.2lf \t(nbeval= %d and %u )\n", n_exec+1, nb_eval+1, pso_energy, evaluations, (unsigned int) evaluate.evals()); }; } while(evaluate.evals() < num_evals); //Result is stored in the History state for writePDBQ and for clustering .... sTemp=sInit; copyDimension(&sTemp, P[best]); mkUnitQuat(&sTemp.Q); // MP TODO probably unnecc //printState(logFile, sTemp, 2); return (sTemp); } //call_cpso /* END OF PROGRAM */ /* EOF */ src/autodock/initautodock.h0000444000017400001520000000273111737173724014310 0ustar mpmgl/* $Id: initautodock.h,v 1.9 2012/04/05 01:39:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef INITAUTODOCK #define INITAUTODOCK #include "constants.h" #include "qmultiply.h" #include "cnv_state_to_coords.h" #include "print_2x.h" void initautodock( const char atomstuff[MAX_ATOMS][MAX_CHARS], /* not const */ Real crd[MAX_ATOMS][SPACE], const Real crdpdb[MAX_ATOMS][SPACE], const int natom, const int ntor, /* not const */ State *const s0, const int tlist[MAX_TORS+1][MAX_ATOMS], const Real vt[MAX_TORS][SPACE], const int true_ligand_atoms, const int outlev, const GridMapSetInfo *const info ); #endif src/autodock/call_cpso.h0000666000017400001520000000030211263731024013533 0ustar mpmgl#ifndef _CALL_CPSO #define _CALL_CPSO #include "stateLibrary.h" #include "cnv_state_to_coords.h" #include "structs.h" #include "constants.h" #include "alea.h" #include "dimLibrary.h" #endif src/autodock/input_state.cc0000444000017400001520000000425111572070670014300 0ustar mpmgl/* $Id: input_state.cc,v 1.9 2011/06/03 05:31:36 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "input_state.h" #define LINELEN 1000 /* TODO MPique 2011-06 appears unused in AutoDock or AutoGrid, untested * after adapting to read state as quaternion x,y,z,w rather than axis-angle */ int input_state( State *const S, FILE *const fp, const char *line, const int ntor, int *const p_istep, Real *const p_energy, Real *const p_eint, char *const p_lastmove ) { int i, istep, status; Real energy, eint; char lastmove; char myline[LINELEN]; #ifdef DEBUG fprintf(stderr, "line=|%s|\n", line); #endif /* DEBUG */ status = sscanf(line, "%*s %d %1s " FDFMT " " FDFMT " %lf %lf %lf %lf %lf %lf %lf", &istep, &lastmove, &energy, &eint, &(S->T.x), &(S->T.y), &(S->T.z), &(S->Q.x), &(S->Q.y), &(S->Q.z), &(S->Q.w) ); if (status != 0) { mkUnitQuat( &(S->Q) ); *p_istep = istep; *p_energy = energy; *p_eint = eint; *p_lastmove = lastmove; for (i=0; itor[i]) ); /* input torsions are in degrees */ S->tor[i] = DegreesToRadians( S->tor[i] ); /* now in radians */ } } return( status ); } /* EOF */ src/autodock/call_glss.cc0000444000017400001520000005441012042074603013677 0ustar mpmgl/* $Id: call_glss.cc,v 1.71 2012/10/24 23:28:03 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. All Rights Reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif /******************************************************************** Call_glss: Invokes either GA-only or a GA-LS hybrid to try and solve the docking problem. rsh 9/95 ********************************************************************/ #include #include "gs.h" #include "ls.h" #include "support.h" #include "eval.h" #include "hybrids.h" #include "constants.h" #include "structs.h" #include "openfile.h" #include "qmultiply.h" #include /*time_t time(time_t *tloc); */ #include /*time_t time(time_t *tloc); */ #include "timesyshms.h" extern FILE *logFile; extern char *programname; extern int debug; int global_ntor; Eval evaluate; Representation **generate_R(const int num_torsions, GridMapSetInfo *const info) { Representation **retval; Quat q; #ifdef DEBUG (void)fprintf(logFile,"call_glss.cc/Representation **generate_R() about to create a new Representation with 5 elements, retval...\n"); #endif retval = new Representation *[5]; #ifdef DEBUG (void)fprintf(logFile,"call_glss.cc/Representation **generate_R() done creating a new Representation with 5 elements, retval...\n"); #endif // Set the x-translation retval[0] = new RealVector( 1, info->lo[X], info->hi[X] ); // Set the y-translation retval[1] = new RealVector( 1, info->lo[Y], info->hi[Y] ); // Set the z-translation retval[2] = new RealVector( 1, info->lo[Z], info->hi[Z] ); // Generate a uniformly-distributed random quaternion for a random rotation (UDQ) q = randomQuat(); #ifdef DEBUG printQuat( logFile, q ); #endif // Set the unit vector components (the "axis"), for the rotation about axis retval[3] = new RealVector( 4, -1., 1., q.x, q.y, q.z, q.w ); // uniformly-distributed quaternion (UDQ) // Set the angle for any torsion angles retval[4] = new RealVector( num_torsions, -PI, PI ); // torsion angle is uniformly distributed, -PI to PI #ifdef DEBUG (void)fprintf(logFile,"call_glss.cc/Representation **generate_R() done assigning each of the retval[0-4] elements...\n"); #endif return(retval); } Representation **generate_R_quaternion(const int num_torsions, const GridMapSetInfo *const info) { Representation **retval; Quat q; #ifdef DEBUG (void)fprintf(logFile,"\ncall_glss.cc/Representation **generate_R_quaternion() about to create a new Representation with 5 elements, retval...\n"); #endif retval = new Representation *[5]; #ifdef DEBUG (void)fprintf(logFile,"call_glss.cc/Representation **generate_R_quaternion() done creating a new Representation with 5 elements, retval...\n"); #endif // Set the x-translation retval[0] = new RealVector( 1, info->lo[X], info->hi[X] ); // Set the y-translation retval[1] = new RealVector( 1, info->lo[Y], info->hi[Y] ); // Set the z-translation retval[2] = new RealVector( 1, info->lo[Z], info->hi[Z] ); // Generate a uniformly-distributed random quaternion for a random rotation (UDQ) q = randomQuat(); #ifdef DEBUG printQuat( logFile, q ); #endif #ifdef DEBUG_QUAT #ifdef DEBUG_QUAT_PRINT pr( logFile, "DEBUG_QUAT: generate_R_quaternion()\n" ); (void) fflush(logFile); #endif // Make sure the quaternion is suitable for 3D rotation assertQuatOK( q ); #endif // Set the quaternion (x,y,z,w) genes retval[3] = new RealVector( 4, -1., 1., q.x, q.y, q.z, q.w ); // uniformly-distributed quaternion (UDQ) // TODO retval[3] = new ConstrainedRealVector( 4, -1., 1., q.x, q.y, q.z, q.w ); // uniformly-distributed quaternion (UDQ) // Set the torsion angles retval[4] = new RealVector( num_torsions, -PI, PI ); #ifdef DEBUG (void)fprintf(logFile,"call_glss.cc/Representation **generate_R_quaternion() done assigning each of the retval[0-5] elements...\n\n"); #endif return(retval); } Genotype generate_Gtype(const int num_torsions, const GridMapSetInfo *const info) { #ifdef DEBUG // (void)fprintf(logFile,"\ncall_glss.cc/Genotype generate_Gtype() about to call Genotype temp(5, generate_R())...\n"); (void)fprintf(logFile,"\ncall_glss.cc/Genotype generate_Gtype() about to call Genotype temp(5, generate_R_quaternion())...\n"); #endif // Genotype temp((unsigned int)5, generate_R(num_torsions, info)); Genotype temp((unsigned int)5, generate_R_quaternion(num_torsions, info)); #ifdef DEBUG // (void)fprintf(logFile,"call_glss.cc/Genotype generate_Gtype() done calling Genotype temp(5, generate_R())...\n\n"); (void)fprintf(logFile,"call_glss.cc/Genotype generate_Gtype() done calling Genotype temp(5, generate_R_quaternion())...\n\n"); #endif return(temp); } Phenotype generate_Ptype(const int num_torsions, const GridMapSetInfo *const info) { #ifdef DEBUG // (void)fprintf(logFile,"\ncall_glss.cc/Genotype generate_Ptype() about to call Phenotype temp(5, generate_R())...\n"); (void)fprintf(logFile,"\ncall_glss.cc/Genotype generate_Ptype() about to call Phenotype temp(5, generate_R_quaternion())...\n"); #endif // Phenotype temp((unsigned int)5, generate_R(num_torsions, info)); Phenotype temp((unsigned int)5, generate_R_quaternion(num_torsions, info)); #ifdef DEBUG // (void)fprintf(logFile,"call_glss.cc/Genotype generate_Ptype() done calling Phenotype temp(5, generate_R())...\n\n"); (void)fprintf(logFile,"call_glss.cc/Genotype generate_Ptype() done calling Phenotype temp(5, generate_R_quaternion())...\n\n"); #endif return(temp); } Individual random_ind(const int num_torsions, const GridMapSetInfo *const info) { #ifdef DEBUG (void)fprintf(logFile,"\ncall_glss.cc/Individual random_ind() About to generate_Gtype()...\n"); #endif Genotype temp_Gtype = generate_Gtype(num_torsions, info); #ifdef DEBUG (void)fprintf(logFile,"call_glss.cc/Individual random_ind() About to generate_Ptype()...\n"); #endif Phenotype temp_Ptype = generate_Ptype(num_torsions, info); #ifdef DEBUG (void)fprintf(logFile,"call_glss.cc/Individual random_ind() About to Individual temp(temp_Gtype, temp_Ptype)...\n"); #endif //shotgun wedding: does not map genotype to phenotype Individual temp(temp_Gtype, temp_Ptype); temp.mapping(); #ifdef DEBUG (void)fprintf(logFile,"call_glss.cc/Individual random_ind() Done Individual temp(temp_Gtype, temp_Ptype)...\n\n"); #endif return(temp); } #ifdef FALSE Individual set_ind(const int num_torsions, const GridMapSetInfo *const info, const State state) { Genotype temp_Gtype; Phenotype temp_Ptype; Quat q; int i; temp_Gtype = generate_Gtype(num_torsions, info); temp_Ptype = generate_Ptype(num_torsions, info); // use the state to generate a Genotype temp_Gtype.write(state.T.x, 0); temp_Gtype.write(state.T.y, 1); temp_Gtype.write(state.T.z, 2); #ifdef DEBUG_QUAT #ifdef DEBUG_QUAT_PRINT pr( logFile, "DEBUG_QUAT: set_ind()\n" ); (void) fflush(logFile); #endif // Make sure the quaternion is suitable for 3D rotation assertQuatOK( q ); #endif temp_Gtype.write( q.x, 3); temp_Gtype.write( q.y, 4); temp_Gtype.write( q.z, 5); temp_Gtype.write( q.w, 6); for (i=0;i=LOGRUNV) \ (void)fprintf(logFile, "call_glss: global_method %s local_method %s\n", global_method?global_method->shortname():"NULL", local_method?local_method->shortname():"NULL"); if (global_method) global_method->reset(output_pop_stats); if (local_method) local_method->reset(); evaluate.reset(); if(outlev>=LOGRUNV) \ (void)fprintf( logFile, "Creating an initial population of %u individuals.\n", pop_size); Population thisPop(pop_size); // Pass in the end_of_branch tree for Branch Crossover Mode. thisPop.set_eob( end_of_branch ); thisPop.nevals_last_pop_stats = 0; // reset last time stats were printed #ifdef DEBUG (void)fprintf(logFile,"\ncall_glss.cc/State call_glss(): {\n"); #endif do { ++numTries; // Create a population of pop_size random individuals... for (i=0; i= LOGRUNVV) (void)fprintf(logFile, "Setting the initial translation (tran0) for individual number %d to %.2lf %.2lf %.2lf\n\n", indiv+1, sInit.T.x, sInit.T.y, sInit.T.z); thisPop[indiv].genotyp.write( sInit.T.x, 0 ); thisPop[indiv].genotyp.write( sInit.T.y, 1 ); thisPop[indiv].genotyp.write( sInit.T.z, 2 ); // Remember to keep the phenotype up-to-date thisPop[indiv].mapping(); } if (!B_RandomQuat0) { if (outlev >= LOGRUNVV) { AxisAngle aa = QuatToAxisAngle(sInit.Q); (void)fprintf(logFile, "Setting the initial orientation using quaterion values (x,y,z,w) for individual number %d to %.6lf %.6lf %.6lf %.6lf\n\n", indiv+1, sInit.Q.x, sInit.Q.y, sInit.Q.z, sInit.Q.w); (void) fprintf(logFile, "which corresponds to the axis-angle (x,y,z,degree) values: %.2lf %.2lf %.2lf %.2lf\n\n", aa.nx, aa.ny, aa.nz, aa.ang); } thisPop[indiv].genotyp.write( sInit.Q.x, 3 ); thisPop[indiv].genotyp.write( sInit.Q.y, 4 ); thisPop[indiv].genotyp.write( sInit.Q.z, 5 ); thisPop[indiv].genotyp.write( sInit.Q.w, 6 ); // Remember to keep the phenotype up-to-date thisPop[indiv].mapping(); } if (sInit.ntor > 0) { if (!B_RandomDihe0) { if (outlev >= LOGRUNVV) (void)fprintf(logFile, "Setting the initial torsions (dihe0) for individual number %d to ", indiv+1); for (j=0; j=LOGRUNVV) (void)fprintf(logFile, "%.2lf ", RadiansToDegrees(sInit.tor[j])); }; if (outlev >= LOGRUNVV) (void)fprintf(logFile, " deg\n\n"); // Remember to keep the phenotype up-to-date thisPop[indiv].mapping(); } } #ifdef DEBUG (void)fprintf(logFile,"\n\ncall_glss.cc // ensuring there is variation in the energies\n\n"); #endif // Now ensure that there is some variation in the energies... firstEnergy = thisPop[0].value(localEvalMode); #ifdef DEBUG (void)fprintf(logFile,"\n\ncall_glss.cc // ensuring there is variation in the energies, firstEnergy=%lf\n\n", firstEnergy); #endif for (i=1; i1 && allEnergiesEqual) { (void)fprintf(logFile,"NOTE: All energies are equal in population; re-initializing. (Try Number %d)\n", numTries); } if (numTries > max_numTries) { (void)fprintf(logFile,"WARNING: the number of tries has exceeded the maximum number of tries permitted.\nWARNING: AutoDock will attempt continue with the currently-generated random population.\n"); break; } } while (pop_size>1 && allEnergiesEqual); #ifdef DEBUG (void)fprintf(logFile,"\ncall_glss.cc/State call_glss(): }\n"); if (outlev > 2) { thisPop.printPopulationAsCoordsEnergies( logFile, pop_size, sInit.ntor ); } #endif if (outlev >= LOGRUNVV ) { (void)fprintf( logFile, "The initial population consists of the following %d individuals:\n\n", pop_size); (void)fprintf( logFile, "\n", 0); (void)fprintf( logFile, "\n\n\n"); } // We now have a mapped and evaluated population suitable for search // next line will resemble "Beginning LAMARCKIAN GENETIC ALGORITHM (LGA), with .." if(outlev >= LOGFORADT ) (void)fprintf( logFile, "Beginning %s%s (%s%s), with a maximum of %u energy evaluations.\n\n", local_method?"LAMARCKIAN ":"", global_method?global_method->longname():"NULL", local_method?"L":"", global_method?global_method->shortname():"NULL", num_evals); // major loop over generations - terminated by logic within // generation 0 is searchless and is used to print initial population statistics // // skeleton is: // while ( ! terminate ) increment generation 0 to ... // if ( generation > 0 ) { search population globally and locally } // if ( search is terminating or generation is "due" ) print stats // if ( search is terminating ) break // end while Boole terminate = FALSE; for(int generation=0; ! terminate ; generation++) { struct tms tms_genStart; struct tms tms_genEnd; Clock genEnd; Clock genStart = times( &tms_genStart ); if (outlev >= LOGRUNVV ) (void)fprintf( logFile, "Global-Local Search Iteration: %d\n", generation); if(generation>0) { if (outlev >= LOGRUNVV) (void)fprintf( logFile, "Performing Global Search.\n"); global_method->search(thisPop, outlev, logFile); if (outlev >= LOGRUNVVV) { (void)fprintf( logFile, "\n", generation); thisPop.printPopulationAsStates( logFile, pop_size, sInit.ntor ); (void)fprintf( logFile, "\n\n\n"); } if (pop_size > 1 && outlev >= LOGRUNVVV) minmeanmax( logFile, thisPop, generation, info ); // call the global method's local search method if any if(local_method != NULL) { if (outlev >= LOGRUNVV ) (void)fprintf( logFile, "Performing Local Search.\n"); if (outlev >= LOGRUNVVV ) for (i=0; ilocalsearch(thisPop, local_method, outlev, logFile); if (outlev >= LOGRUNVVV ) for (i=0; i= LOGRUNVV ) { (void)fprintf( logFile, "\n", generation); thisPop.printPopulationAsStates( logFile, pop_size, sInit.ntor ); (void)fprintf( logFile, "\n\n\n"); } } // if a local_method is active if (pop_size > 1 && outlev >= LOGRUNVVV ) minmeanmax( logFile, thisPop, generation, info ); } // end if generation > 0 // note we terminate without searching if num_evals is 0 // current global methods' "terminate()" are generation count or convergence based terminate = global_method->terminate() || evaluate.evals() >= num_evals; genEnd = times( &tms_genEnd ); if(pop_size>0 && generation==0 && outlev >= LOGRUNV) { // print initial best energy for statistics // M Pique 28 Oct 2009 - adding a (harmless...) thisPop.msort(1) here // broke the unbound-extended test. Investigating why // Conclusion: the test is sensitive to population order since it does // only one generation of glss. So I'm removing the msort(1) and doing // the search for lowest-energy individual by hand. double bestenergy = thisPop[0].value(Normal_Eval); for (i=1; ithisPop[i].value(Normal_Eval)) \ bestenergy=thisPop[i].value(Normal_Eval); (void)fprintf(logFile,"Initial-Value: %.3f\n", bestenergy); } // Print basic generation statistics // (code moved here from gs.cc search() May 2011 MP) if (debug > 0) { (void)fprintf(logFile, "DEBUG: Generation: %3u, output_pop_stats.everyNgens = %3d, generation%%output_pop_stats.everyNgens = %u\n", generation, output_pop_stats.everyNgens, output_pop_stats.everyNgens>0?generation%output_pop_stats.everyNgens:0); } /* Only output statistics if the output level is not 0. */ if (output_pop_stats.everyNgens != 0 && generation%output_pop_stats.everyNgens == 0) { // print "Generation:" line (basic info, no mean/median/stddev... (void)fprintf(logFile,"Generation: %3u ", generation); #ifdef DEBUG3 // medium (with age/pop info) output level, no newline at end (void) thisPop.printPopulationStatistics(logFile, 2, ""); #else // lowest output level, no newline at end (void) thisPop.printPopulationStatistics(logFile, 1, ""); #endif /* DEBUG3 */ (void)fprintf(logFile," Num.evals.: %ld Timing: ", evaluate.evals() ); timesyshms( genEnd - genStart, &tms_genStart, &tms_genEnd ); } // Print extended generational population statistics, when "due" : // // at generation 0 // or.. // upon search termination // or.. // every generation 0 to 20 // every tenth generation 20 to output_pop_stats.everyNgens (typically 100) // every "output_pop_stats.everyNgens" (typically 100) if greater than that // // or.. // every "output_pop_stats.everyNevals" (typically 1,000,000) // The number of evals when last printed is kept in 'thisPop'. // // This is purely for studying population convergence and is // controlled by the "output_population_statistics" DPF keyword. - M Pique 2010 if (outlev>= LOGRUNV && output_pop_stats.level > 0 && ( generation==0 || terminate || (output_pop_stats.everyNgens != 0 && ( (generation <= 20) || (generation <= (int)output_pop_stats.everyNgens && generation%10 == 0) || (generation%output_pop_stats.everyNgens == 0 ) ) ) || (output_pop_stats.everyNevals != 0 && evaluate.evals() - thisPop.nevals_last_pop_stats >= output_pop_stats.everyNevals) ) ) { // print "Population at Generation:" line // with low/high/mean/median/stddev/state_of_best_indiv... // followed by GA global search stats (crossover count, mutation count) // and local search stats (invocation count) (void) thisPop.printPopulationStatisticsVerbose(logFile, generation, evaluate.evals(), sInit.ntor, ""); if (global_method) { fprintf(logFile, " cg_count: %u", global_method->cg_count); fprintf(logFile, " ci_count: %u", global_method->ci_count); fprintf(logFile, " mg_count: %u", global_method->mg_count); fprintf(logFile, " mi_count: %u", global_method->mi_count); } if (local_method) fprintf(logFile, " ls_count: %u", local_method->ls_count); fprintf(logFile, "\n"); thisPop.nevals_last_pop_stats = evaluate.evals(); } if (strlen(FN_pop_file) > 0) { // YES, do print! if (pop_fileptr==NULL) { // attempt open if ((pop_fileptr = ad_fopen( FN_pop_file, "w")) == NULL) { char msg[PATH_MAX+200]; sprintf(msg, "%s: ERROR: I'm sorry, I cannot create\"%s\".", programname, FN_pop_file); stop(msg); } else { fprintf(logFile, "Opened population file \"%s\" for writing.\n",FN_pop_file); fprintf(pop_fileptr, "Opened from call_glss\n"); fflush(pop_fileptr); } } else { fprintf(pop_fileptr, "Generation %d\n", generation); fflush( pop_fileptr ); // debug // MP TODO FAILS 2012-08-17 thisPop.printPopulationAsCoordsEnergies( pop_fileptr, pop_size, sInit.ntor); fflush( pop_fileptr ); } } (void)fflush(logFile); } // end while not terminating loop over generation if (pop_size>1) thisPop.msort(1); (void)fprintf(logFile,"Final-Value: %.3f\n", thisPop[0].value(Normal_Eval)); return( thisPop[0].state(sInit.ntor) ); } src/autodock/input_state.h0000444000017400001520000000235711572070670014147 0ustar mpmgl/* $Id: input_state.h,v 1.7 2011/06/03 05:31:36 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef INPUT_STATE #define INPUT_STATE #include "constants.h" #include "qmultiply.h" int input_state( State *S, FILE *const fp, const char *const line, const int ntor, int *const P_istep, Real *const P_energy, Real *const P_eint, char *const P_lastmove ); #endif src/autodock/call_glss.h0000444000017400001520000000167111201134763013542 0ustar mpmgl/* $Id: call_glss.h,v 1.3 2009/05/08 23:02:11 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _CALL_GLSS #define _CALL_GLSS #endif src/autodock/intnbtable.cc0000444000017400001520000003114412032662373014063 0ustar mpmgl/* $Id: intnbtable.cc,v 1.26 2012/10/02 22:04:43 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include // for exit codes #include "intnbtable.h" #include "structs.h" #include "distdepdiel.h" #include "autocomm.h" #ifdef NOSQRT /* ACCELERATED NON-SQUARE-ROOTING VERSION * Look-up internal non-bond energy based on square-of-the-distance, in square Angstroms. */ # define IndexToDistance(i) sqrt( index_to_SqAng( i ) ) #else /* SQUARE-ROOTING VERSION * Look-up internal non-bond energy based on distance, in Angstroms. */ # define IndexToDistance(i) index_to_Ang( i ) #endif extern int debug; static void printminvalue( char *label, const Real e_vdW_Hb[NEINT][MAX_ATOM_TYPES][MAX_ATOM_TYPES], const int neint, const int a1, const int a2, FILE *logFile); // see end of this file void intnbtable( Boole *const P_B_havenbp, const int a1, const int a2, const GridMapSetInfo *const info, ConstReal cA, ConstReal cB, const int xA, const int xB, Boole is_hbond, ConstReal r_smooth, const Linear_FE_Model AD4, ConstDouble sigma, /* not const */ EnergyTables *const ad_tables, const Boole B_is_unbound_calculation, FILE *logFile, const int outlev) { /* Local variables: */ double rA; double rB; double r; double minus_inv_two_sigma_sqd = -0.5L / (sigma * sigma); register int i; static Clock nbeStart; // static to keep lint quiet static struct tms tms_nbeStart; // static to keep lint quiet Clock nbeEnd; struct tms tms_nbeEnd; char *calc_type; if (B_is_unbound_calculation) calc_type="unbound"; else calc_type="internal"; *P_B_havenbp = TRUE; ad_tables->is_hbond[a1][a2] = ad_tables->is_hbond[a2][a1] = is_hbond; if( outlev >= LOGETABLES ) { if (a1 != a2) { pr( logFile, "\nNon-bonded parameters for %s-%s and %s-%s interactions, used in %s energy calculations:\n", info->atom_type_name[a1], info->atom_type_name[a2], info->atom_type_name[a2], info->atom_type_name[a1], calc_type ); } else { pr( logFile, "\nNon-bonded parameters for %s-%s interactions, used in %s energy calculations:\n", info->atom_type_name[a1], info->atom_type_name[a2], calc_type ); } // Output the form of the potential energy equation: if ( B_is_unbound_calculation ) { pr( logFile, "\n %12.5lf\n", cA ); pr( logFile, " E = ----------- - r\n"); pr( logFile, " %2s,%-2s %2d\n", info->atom_type_name[a1], info->atom_type_name[a2], xA ); pr( logFile, " r\n\n"); } else { Real weight = is_hbond ? AD4.coeff_hbond: AD4.coeff_vdW; const char * wname = is_hbond ? "coeff_hbond" : "coeff_vdW"; Real cA_unw = cA/weight; Real cB_unw = cB/weight; pr( logFile, "\n %12.5lf %12.5lf %12.5lf %12.5lf \n", cA_unw, cB_unw, cA, cB ); pr( logFile, " E = %11s * (----------- - -----------) = ----------- - -----------\n", wname); pr( logFile, " %2s,%-2s %6.4f %-2d %-2d %-2d %-2d\n", info->atom_type_name[a1], info->atom_type_name[a2], weight, xA, xB , xA,xB); pr( logFile, " r r r r \n\n"); // pr( logFile, "\n %12.5lf %12.5lf \n", cA, cB ); // pr( logFile, " E = ----------- - -----------\n"); // pr( logFile, " %2s,%-2s %2d %2d\n", info->atom_type_name[a1], info->atom_type_name[a2], xA, xB ); // pr( logFile, " r r \n\n"); } pr( logFile, "Calculating %s-%-s interaction energy versus atomic separation (%.3f to %.3f Ang, %d intervals: widths %.3f to %.3f).\n", info->atom_type_name[a1], info->atom_type_name[a2], IndexToDistance(1), IndexToDistance(NEINT-1), NEINT, IndexToDistance(2)-IndexToDistance(1), IndexToDistance(NEINT-1)-IndexToDistance(NEINT-2) ); flushLog; nbeStart = times( &tms_nbeStart ); } // end if outlev // loop up to a maximum distance of (NEINT * INV_A_DIV), // usually 2048 * 0.01, or 20.48 Angstroms //#define SHOWDISTANCES // MPique 2011 produce table of distances and values for judging cutoffs #ifdef SHOWDISTANCES fprintf(logFile, "DISTANCES SQA_DIV= %.5f\n", SQA_DIV); fprintf(logFile, "DISTANCES INV_SQA_DIV= %.5f\n", INV_SQA_DIV); fprintf(logFile, "DISTANCES %s %.2f %.2f %.2f %.2f ... %.2f %.2f %.2f [%d]\n", "NEINT", IndexToDistance(0), IndexToDistance(1), IndexToDistance(2), IndexToDistance(3), IndexToDistance(NEINT-3), IndexToDistance(NEINT-2), IndexToDistance(NEINT-1), NEINT); #endif for ( i = 1; i < NEINT; i++ ) { // i is the lookup-table index that corresponds to the distance // r is the distance that corresponds to the lookup index r = IndexToDistance(i); // Compute r^xA and r^xB: rA = pow( r, (double)xA ); rB = pow( r, (double)xB ); if ( B_is_unbound_calculation ) { // Calculate the unbound potential for computing the // unbound extended conformation of the ligand: // E = -|r| // ad_tables->e_vdW_Hb[i][a1][a2] = ad_tables->e_vdW_Hb[i][a2][a1] = -1. * fabs( r ); // Calculate the interaction energy at this distance, r, using an equation // of the form E = cA / r^xA i.e. just the repulsive term // minus r, to make the potential long range ad_tables->e_vdW_Hb[i][a1][a2] = ad_tables->e_vdW_Hb[i][a2][a1] = min( EINTCLAMP, (cA/rA) ) - r; } else { // Calculate the bound potential for docking: // Calculate the interaction energy at this distance, r, using an equation // of the form E = cA / r^xA - cB / r^xB ad_tables->e_vdW_Hb[i][a1][a2] = ad_tables->e_vdW_Hb[i][a2][a1] = min( EINTCLAMP, (cA/rA - cB/rB) ); if (debug > 1) { pr( logFile, "i=%6d ad_tables->e_vdW_Hb = %.5f, r=%.4lf\n",i, ad_tables->e_vdW_Hb[i][a1][a2], r ); // Xcode-gmm } } } // next i // for ( i = 1; i < NEINT; i++ ) ad_tables->e_vdW_Hb[0][a1][a2] = ad_tables->e_vdW_Hb[0][a2][a1] = EINTCLAMP; //ad_tables->e_vdW_Hb[NEINT-1][a1][a2] = ad_tables->e_vdW_Hb[NEINT-1][a2][a1] = 0; // report range of minimum values before smoothing if( outlev >= LOGETABLES ) { char label[40]; sprintf(label, "before smoothing %s %s-%-s ", calc_type, info->atom_type_name[a1], info->atom_type_name[a2]); printminvalue( label, ad_tables->e_vdW_Hb, NEINT, a1, a2, logFile); } /* smooth with min function; r_smooth is Angstrom range of "smoothing" */ if (r_smooth > 0) { Real energy_smooth[NEINT]; for (i = 0; i <= NEINT-1; i++) { double r = IndexToDistance(i); double rlow = r - r_smooth/2; double rhigh = r + r_smooth/2; energy_smooth[i] = 100000.; #ifdef NOSQRT for (int j = max(0, BoundedSqAng_to_index(rlow*rlow)); j <= min(NEINT-1, BoundedSqAng_to_index(rhigh*rhigh)); j++) #else for (int j = max(0, BoundedAng_to_index(rlow)); j =< min(NEINT-1, BoundedAng_to_index(rhigh)); j++) #endif energy_smooth[i] = min(energy_smooth[i], ad_tables->e_vdW_Hb[j][a1][a2]); } for (i = 1; i < NEINT-1; i++) { ad_tables->e_vdW_Hb[i][a1][a2] = ad_tables->e_vdW_Hb[i][a2][a1] = energy_smooth[i]; } // report range of minimum values after smoothing if( outlev >= LOGETABLES ) { char label[40]; sprintf(label, "after smoothing %s %s-%-s ", calc_type, info->atom_type_name[a1], info->atom_type_name[a2]); printminvalue( label, ad_tables->e_vdW_Hb, NEINT, a1, a2, logFile); } } /* endif smoothing */ // loop up to a maximum distance of (NDIEL * INV_A_DIV), // usually 16384 * 0.01, or 163.84 Angstroms #ifdef SHOWDISTANCES // MPique fall 2011 fprintf(logFile, "DISTANCES %s %.2f %.2f %.2f %.2f ... %.2f %.2f %.2f [%d]\n", "NDIEL", IndexToDistance(0), IndexToDistance(1), IndexToDistance(2), IndexToDistance(3), IndexToDistance(NDIEL-3), IndexToDistance(NDIEL-2), IndexToDistance(NDIEL-1), NDIEL); #endif for ( i = 0; i < NDIEL; i++ ) { // i is the lookup-table index that corresponds to the distance // r is the distance that corresponds to the lookup index r = IndexToDistance(i); // Compute the distance-dependent gaussian component of the desolvation energy, sol_fn[i]; // Weight this by the coefficient for desolvation, AD4.coeff_desolv. ad_tables->sol_fn[i] = AD4.coeff_desolv * exp( minus_inv_two_sigma_sqd * sq(r) ); } // next i // for ( i = 1; i < NDIEL; i++ ) if( outlev >= LOGETABLES ) { nbeEnd = times( &tms_nbeEnd ); pr( logFile, "Time taken: "); timesys( nbeEnd - nbeStart, &tms_nbeStart, &tms_nbeEnd ); } } /* end of intnbtable */ void setup_distdepdiel( FILE *logFile, const int outlev, EnergyTables *const ptr_ad_energy_tables // Holds vdw+Hb, desolvation & dielectric lookup tables ) { register int i=0; register double distance=0.0L; if (outlev >= LOGETABLES ) { pr(logFile, "Calculating distance-dependent dielectric function using the method of Mehler & Solmajer\n\n\n"); } ptr_ad_energy_tables->epsilon_fn[0] = 1.0L; if (outlev >= LOGETABLES) { pr(logFile, "i, ptr_ad_energy_tables->epsilon_fn[i] = %d, %8.4lf\n", i, ptr_ad_energy_tables->epsilon_fn[i]); } for (i = 1; i < NDIEL; i++) { distance = IndexToDistance(i); ptr_ad_energy_tables->epsilon_fn[i] = calc_ddd_Mehler_Solmajer( distance, APPROX_ZERO ); ptr_ad_energy_tables->r_epsilon_fn[i] = distance * calc_ddd_Mehler_Solmajer( distance, APPROX_ZERO ); if (outlev >= LOGETABLES && ((i<1000&&(i%100)==0) || (i%1000) == 0)) { pr(logFile, "i = %5d, distance = %7.3lf, epsilon_fn[i] = %9.4lf, r_epsilon_fn[i] = %9.4lf\n", i, distance, ptr_ad_energy_tables->epsilon_fn[i], ptr_ad_energy_tables->r_epsilon_fn[i]); } // pre-compute reciprocal to avoid having to do it later in eintcal. ptr_ad_energy_tables->r_epsilon_fn[i] = 1.0 / ptr_ad_energy_tables->r_epsilon_fn[i]; } // next i } /* end of setup_distdepdiel */ static void printminvalue( char *label, const Real e_vdW_Hb[NEINT][MAX_ATOM_TYPES][MAX_ATOM_TYPES], const int neint, const int a1, const int a2, FILE *logFile) { /* report distance range over which minimum value appears - a 'smoothing' debug tool mostly */ int i; double minval; int ifirstmin=-1, ilastmin=-1; // indices // find minimum value in list minval=EINTCLAMP; // big for(i=0;i=neint||ilastmin<0||ilastmin>=neint) { // bug check fprintf(logFile, " bug check in intnbtable:printminvalue\n"); exit(EXIT_FAILURE); } fprintf(logFile, "%s minval=%10.6f over range d= %8.5f to %8.5f\n", label, minval, IndexToDistance(ifirstmin), IndexToDistance(ilastmin) ); } /* EOF */ src/autodock/call_gs.cc0000444000017400001520000000441611607224112013337 0ustar mpmgl/* $Id: call_gs.cc,v 1.15 2011/07/13 05:08:26 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif /******************************************************************** Call_gs: Invokes a Global Searcher object on a randomly generated population of solution to the docking problem. rsh 3/12/96 ********************************************************************/ // possibly unnecessary // #include #include "gs.h" #include "support.h" #include "eval.h" #include "hybrids.h" #include "constants.h" #include "structs.h" extern Eval evaluate; State call_gs(Global_Search *global_method, State& now, unsigned int num_evals, unsigned int pop_size, Molecule *mol, Output_pop_stats& extOutput_pop_stats, GridMapSetInfo *info, int end_of_branch[MAX_TORS], int outlev, FILE * logFile) { register unsigned int i; global_method->reset(extOutput_pop_stats); evaluate.reset(); Population thisPop(pop_size); thisPop.set_eob(end_of_branch); for (i=0; iterminate())) global_method->search(thisPop, outlev, logFile); if (pop_size>1) thisPop.msort(1); return( thisPop[0].state(now.ntor) ); } src/autodock/intnbtable.h0000444000017400001520000000311411747626305013730 0ustar mpmgl/* $Id: intnbtable.h,v 1.17 2012/05/01 00:22:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef INTNBTABLE #define INTNBTABLE #include "constants.h" #include "timesys.h" #include "structs.h" void intnbtable(/* not const */ Boole *const P_B_havenbp, const int a1, const int a2, const GridMapSetInfo *const info, ConstReal cA, ConstReal cB, const int xA, const int xB, const Boole is_hbond, ConstReal r_smooth, const Linear_FE_Model AD4, ConstDouble sigma, /* not const */ EnergyTables *const ad_tables, const Boole B_is_unbound_calculation, FILE *logFile, const int outlev); #endif src/autodock/call_gs.h0000444000017400001520000000166311201134763013204 0ustar mpmgl/* $Id: call_gs.h,v 1.3 2009/05/08 23:02:11 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _CALL_GS #define _CALL_GS #endif src/autodock/investigate.cc0000444000017400001520000002406412013555435014265 0ustar mpmgl/* $Id: investigate.cc,v 1.35 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include #include #include "structs.h" #include "investigate.h" #include "stop.h" #define RANDOM_MODE 1 #define CHANGE_MODE 2 extern char *programname; void investigate( const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const Real charge[MAX_ATOMS], const Real abs_charge[MAX_ATOMS], const Real qsp_abs_charge[MAX_ATOMS], const Boole B_calcIntElec, /* not const */ Real crd[MAX_ATOMS][SPACE], // modified in cnv_state_to_coords const Real crdpdb[MAX_ATOMS][SPACE], const EnergyTables *const ptr_ad_energy_tables, const int maxTests, #include "map_declare.h" const int natom, const NonbondParam *const nonbondlist, const int ntor, const int tlist[MAX_TORS+1][MAX_ATOMS], const int type[MAX_ATOMS], const Real vt[MAX_TORS][SPACE], const Boole B_isGaussTorCon, const unsigned short US_torProfile[MAX_TORS][NTORDIVS], const Boole B_isTorConstrained[MAX_TORS], const Boole B_ShowTorE, /* not const */ unsigned short US_TorE[MAX_TORS], /* not const */ Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], /* not const */ int N_con[MAX_TORS], // modifed in mkRandomState const Boole B_symmetry_flag, const Boole B_unique_pair_flag, const char *const FN_rms_ref_crds, const int OutputEveryNTests, const int NumLocalTests, ConstReal trnStep, ConstReal torStep, const int ignore_inter[MAX_ATOMS], const Boole B_include_1_4_interactions, ConstReal scale_1_4, ConstReal scale_eintermol, ConstReal unbound_internal_FE, /* not const */ GridMapSetInfo *const info, // modified in mkRandomState const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, const Boole B_rms_heavy_atoms_only, const int h_index, const int true_ligand_atoms, const int outlev, FILE *logFile) { Boole B_outside = FALSE; int Itor = 0; register int Test = -1; int indx; int ref_natoms = -1; register int i = 0; //register int XYZ = 0; Real e = 0.; Real ref_crds[MAX_ATOMS][SPACE]; Real rms; Real MaxRms = 20.0; Real RmsBinSize = 0.25; Real MinEnergyInRmsBin[NUMRMSBINS]; int NumberInRmsBin[NUMRMSBINS]; int NumberRandomInRmsBin[NUMRMSBINS]; int NumberChangeInRmsBin[NUMRMSBINS]; int RmsBinNum = 0; //int NumMaxRms = 0; register int NumOutside = 0; register int LocalTest = 0; int mode; State sNow; /* qtnNow, torNow */ /* Initialize */ for (i=0; i MaxRms); */ do { /* while (B_outside); */ if (mode == RANDOM_MODE) { sNow = mkRandomState( ntor, F_TorConRange, N_con, info ); if (outlev >= LOGRUNV) { fprintf(logFile, "mkRandomState: "); writeState(logFile, sNow); fflush(logFile); } } else { sNow = changeState( sNow, trnStep, torStep, ntor, F_TorConRange, N_con); if (outlev >= LOGRUNV) { fprintf(logFile, "changeState: "); writeState(logFile, sNow); fflush(logFile); } } cnv_state_to_coords( sNow, vt, tlist, ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); /* Check to see if any atom is outside the grid... */ for (i = 0; i < natom; i++) { B_outside= is_out_grid_info(crd[i][X], crd[i][Y], crd[i][Z]); if ( B_outside ) { /* Outside grid! */ ++NumOutside; if (mode == CHANGE_MODE) { /* changing pushes out of grid, so switch mode*/ mode = RANDOM_MODE; } break;/*...out of i*/ }/*outside*/ }/*for atoms i*/ /* If an atom is outside, do again */ } while (B_outside); /* Now, ligand is inside grid */ /* Calculate RMSD from reference structure */ rms = getrms( crd, ref_crds, B_symmetry_flag, B_unique_pair_flag, natom, type, B_rms_heavy_atoms_only, h_index); } while (rms > MaxRms); /* Calculate Energy of System, */ e = scale_eintermol * trilinterp( 0, natom, crd, charge, abs_charge, type, map, info, ignore_inter, NULL, NULL, NULL_ENERGY_BREAKDOWN) + eintcal( nonbondlist, ptr_ad_energy_tables, crd, Nnb, Nnb_array, NULL_GROUP_ENERGY, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, B_have_flexible_residues, outlev, logFile); if (B_isGaussTorCon) { for (Itor = 0; Itor < ntor; Itor++) { if (B_isTorConstrained[Itor] == 1) { indx = RadiansToDivs( sNow.tor[Itor] ); if (B_ShowTorE) { e += (Real)( US_TorE[Itor] = US_torProfile[Itor][indx] ); } else { e += (Real)US_torProfile[Itor][indx]; } } } } /* Update minimum energy for this RMSD bin */ RmsBinNum = (int)(rms / RmsBinSize); ++NumberInRmsBin[RmsBinNum]; if (mode == RANDOM_MODE) { ++NumberRandomInRmsBin[RmsBinNum]; } else if (mode == CHANGE_MODE) { ++NumberChangeInRmsBin[RmsBinNum]; } if (e <= MinEnergyInRmsBin[RmsBinNum]) { MinEnergyInRmsBin[RmsBinNum] = e; } /* Output if it is time, */ if (outlev >= LOGBASIC ) { if ((Test+1)%OutputEveryNTests == 0) { fprintf(logFile, "NumberOfTests= %d\n", Test+1); fprintf(logFile, "-------------\n"); for (i=0; i #endif /******************************************************************** Call_ls: Invokes a local searcher on a docking to try and find the locally optimal solution. So, the docking must be specified BEFORE calling this routine. Assumes a population size of 1. rsh 2/5/96 ********************************************************************/ // possibly unnecessary // #include #include "ls.h" #include "support.h" #include "eval.h" #include "constants.h" #include "structs.h" // extern FILE *logFile; #include "qmultiply.h" extern Eval evaluate; Representation **cnv_state_to_rep(const State &state) { register int i; Representation **retval; retval = new Representation *[5]; retval[0] = new RealVector(1); retval[0]->write(state.T.x, 0); retval[1] = new RealVector(1); retval[1]->write(state.T.y, 0); retval[2] = new RealVector(1); retval[2]->write(state.T.z, 0); retval[3] = new RealVector(4); retval[3]->write(state.Q.x, 0); retval[3]->write(state.Q.y, 1); retval[3]->write(state.Q.z, 2); retval[3]->write(state.Q.w, 3); retval[4] = new RealVector(state.ntor); for(i=0; iwrite(state.tor[i], i); } return(retval); } Individual cnv_state_to_ind(const State &original) { // BEGIN DELETION // return(Individual(Genotype(5, cnv_state_to_rep(original)), Phenotype(5, cnv_state_to_rep(original)))); // END DELETION // BEGIN ADDITION // Added by gmm, 27-MAR-97, to solve these compiler warnings: // // call_ls.cc:59: warning: In this statement, the initialization of a non-const reference requires a temporary for "Genotype(5,cnv_state_to_rep(original))". (reftemporary) // call_ls.cc:59: warning: In this statement, the initialization of a non-const reference requires a temporary for "Phenotype(5,cnv_state_to_rep(original))". (reftemporary) // call_ls.cc:59: warning: In this statement, the initialization of a non-const reference requires a temporary for "(Individual(Genotype(5,cnv_state_to_rep(original)),Phenotype(5,cnv_state_to_rep(original))))". (reftemporary) Genotype temp_Gtype; Phenotype temp_Ptype; temp_Gtype = Genotype(5, cnv_state_to_rep(original)); temp_Ptype = Phenotype(5, cnv_state_to_rep(original)); Individual temp(temp_Gtype, temp_Ptype); return(temp); // END ADDITION } State call_ls(Local_Search *const local_method, const State& now, const unsigned int pop_size, Molecule *const mol) { register unsigned int i; evaluate.reset(); local_method->reset(); Population thisPop(pop_size); for(i=0; icall_ls(thisPop[%3d]) %10.6f\n", i, e_start=thisPop[i].value(Normal_Eval)); #endif local_method->search( thisPop[i] ); #ifdef DEBUG0 fprintf(logFile, "LS:: <-call_ls(thisPop[%3d]) %10.6f\n", i, thisPop[i].value(Normal_Eval)); #endif } if (pop_size > 1) thisPop.msort(1); #ifdef DEBUG0 double e_final = thisPop[0].value(Normal_Eval); fprintf(logFile, "LS:: orig %10.6f best %10.6f (improvement %10.6f) \n", e_start, e_final, e_start-e_final); #endif return(thisPop[0].state(now.ntor)); } src/autodock/investigate.h0000444000017400001520000001265011741743022014123 0ustar mpmgl/* $Id: investigate.h,v 1.25 2012/04/13 06:22:10 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef INVESTIGATE #define INVESTIGATE #include "constants.h" #include "getpdbcrds.h" #include "mkRandomState.h" #include "cnv_state_to_coords.h" #include "getrms.h" #include "trilinterp.h" #include "eintcal.h" #include "changeState.h" #include "stateLibrary.h" #define NUMRMSBINS 80 /* int NumRmsBins = 40; // NumRmsBins = MaxRms / RmsBinSize; */ extern FILE *logFile; extern char *programname; void investigate( const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const Real charge[MAX_ATOMS], const Real abs_charge[MAX_ATOMS], const Real qsp_abs_charge[MAX_ATOMS], const Boole B_calcIntElec, /* not const */ Real crd[MAX_ATOMS][SPACE], // modified in cnv_state_to_coords const Real crdpdb[MAX_ATOMS][SPACE], const EnergyTables *const ptr_ad_energy_tables, const int maxTests, #include "map_declare.h" const int natom, const NonbondParam *const nonbondlist, const int ntor, const int tlist[MAX_TORS+1][MAX_ATOMS], const int type[MAX_ATOMS], const Real vt[MAX_TORS][SPACE], const Boole B_isGaussTorCon, const unsigned short US_torProfile[MAX_TORS][NTORDIVS], const Boole B_isTorConstrained[MAX_TORS], const Boole B_ShowTorE, /* not const */ unsigned short US_TorE[MAX_TORS], /* not const */ Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], /* not const */ int N_con[MAX_TORS], // modifed in mkRandomState const Boole B_symmetry_flag, const Boole B_unique_pair_flag, const char *const FN_rms_ref_crds, const int OutputEveryNTests, const int NumLocalTests, ConstReal trnStep, ConstReal torStep, const int ignore_inter[MAX_ATOMS], const Boole B_include_1_4_interactions, ConstReal scale_1_4, ConstReal scale_eintermol, ConstReal unbound_internal_FE, /* not const */ GridMapSetInfo *const info, // modified in mkRandomState const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, const Boole B_rms_heavy_atoms_only, const int h_index, const int true_ligand_atoms, const int outlev, FILE *logFile); #endif #if MPIQUE void investigate( int Nnb, Real charge[MAX_ATOMS], Real abs_charge[MAX_ATOMS], Real qsp_abs_charge[MAX_ATOMS], Boole B_calcIntElec, Real crd[MAX_ATOMS][SPACE], Real crdpdb[MAX_ATOMS][SPACE], EnergyTables *ptr_ad_energy_tables, int maxTests, #include "map_declare.h" int natom, NonbondParam *nonbondlist, int ntor, int outlev, int tlist[MAX_TORS+1][MAX_ATOMS], int type[MAX_ATOMS], Real vt[MAX_TORS][SPACE], Boole B_isGaussTorCon, unsigned short US_torProfile[MAX_TORS][NTORDIVS], Boole B_isTorConstrained[MAX_TORS], Boole B_ShowTorE, unsigned short US_TorE[MAX_TORS], Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], int N_con[MAX_TORS], Boole B_symmetry_flag, Boole B_unique_pair_flag, char *FN_rms_ref_crds, int OutputEveryNTests, int NumLocalTests, ConstReal trnStep, ConstReal torStep, int ignore_inter[MAX_ATOMS], const Boole B_include_1_4_interactions, ConstReal scale_1_4, ConstReal scale_eintermol, ConstReal unbound_internal_FE, GridMapSetInfo *info, Boole B_use_non_bond_cutoff, Boole B_have_flexible_residues, Boole B_rms_heavy_atoms_only, int h_index); #endif src/autodock/call_ls.h0000444000017400001520000000166311201134763013211 0ustar mpmgl/* $Id: call_ls.h,v 1.3 2009/05/08 23:02:11 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _CALL_LS #define _CALL_LS #endif src/autodock/linpack.cc0000444000017400001520000000575411435600463013370 0ustar mpmgl/* $Id: linpack.cc,v 1.4 2010/08/27 00:05:07 mp Exp $ */ #ifdef HAVE_CONFIG_H #include #endif /* linpack.cc */ #include #include "structs.h" Real sdot(const FourByteLong n,const Real *const sx,const FourByteLong incx,const Real *const sy,const FourByteLong incy) { static FourByteLong i,ix,iy,m,mp1; static Real sdot,stemp; stemp = sdot = 0.0; if(n <= 0) return sdot; if(incx == 1 && incy == 1) goto S20; ix = iy = 1; if(incx < 0) ix = (-n+1)*incx+1; if(incy < 0) iy = (-n+1)*incy+1; for (i=1; i<=n; i++) { stemp += (*(sx+ix-1)**(sy+iy-1)); ix += incx; iy += incy; } sdot = stemp; return sdot; S20: m = n % 5L; if(m == 0) goto S40; for (i=0; i #endif #include #include "structs.h" #include "autocomm.h" #include "constants.h" void center_ligand( /* not const */ Real crdorig[MAX_ATOMS][SPACE], const Boole B_auto_center_ligand, const int natom, const int true_ligand_atoms, const int tlist[MAX_TORS+1][MAX_ATOMS], // used for auto-centering const int ntor, // used for auto-centering /* not const */ Real crdpdb[MAX_ATOMS][SPACE], // set /* not const */ Real lig_center[SPACE], // set if "auto center", else used /* not const */ Coord *sInit_Center, // set to final lig_center /* not const */ Coord *ligand_S_Center, // set to final lig_center const Boole B_report_maxrad, const int outlev, FILE *const logFile ) { /* if "B_auto".. compute suitable ligand center (orientation pivot point) * else use lig_center as given * * set ligand center into lig_center, sInit, and ligand_S_center vectors * copy crdorig [0..natom] to crdpdb, * subtracting ligand center from range [0..true_ligand_atoms] * report maxrad if B_report_maxrad * * this code moved from main.cc and adapted by M Pique spring 2012 */ Real maxrad; Real origin[SPACE]= {0,0,0}; if(B_auto_center_ligand) { // find mean of root atoms (if any) // This uses the last entry in tlist, which refers to the root group. // Logically, root should be tlist[0] but is tlist[ntor] for historical reasons // This root group includes only "true ligand" (not flexres) atoms Real sum[SPACE]={0,0,0}; int nrootatoms=tlist[ntor][NUM_ATM_MOVED]; for (int a=0;a0 ? sum[d]/nrootatoms : origin[d]; if(outlev>=LOGBASIC) fprintf(logFile, "auto-centering ligand on root atoms: %.3f %.3f %.3f\n", lig_center[X], lig_center[Y], lig_center[Z]); } else if(outlev>=LOGBASIC) fprintf(logFile, "centering ligand on specified point: %.3f %.3f %.3f\n", lig_center[X], lig_center[Y], lig_center[Z]); /* record center used as part of overall State */ if(sInit_Center) { sInit_Center->x=lig_center[X]; sInit_Center->y=lig_center[Y]; sInit_Center->z=lig_center[Z]; } if(ligand_S_Center) { ligand_S_Center->x = lig_center[X]; ligand_S_Center->y = lig_center[Y]; ligand_S_Center->z = lig_center[Z]; } //fprintf(logFile, "@@ sInit_Center = %.3f %.3f %.3f \n", sInit_Center->x, sInit_Center->y, sInit_Center->z); //fprintf(logFile, "@@ ligand_S_Center = %.3f %.3f %.3f \n",ligand_S_Center->x, ligand_S_Center->y, ligand_S_Center->z); /* ** Center the ligand's 'true ligand atoms', copying flexres atoms unchanged */ if (outlev >= LOGLIGREAD) { pr( logFile, "Translating small molecule by:\t" ); pr( logFile, "(%+.3f, %+.3f, %+.3f)\n\n", -lig_center[X], -lig_center[Y], -lig_center[Z]); } /* ** set: crdpdb[0..true_ligand_atoms] = crdorig - lig_center ** set: crdpdb[true_ligand_atoms .. natom] = crdorig */ maxrad = 0; for ( int i=0; i0) { pr( logFile, "Furthest true ligand atom from \"about\" center is %.3f Angstroms (maxrad).\n",maxrad); } } src/autodock/ls.cc0000444000017400001520000004447211707644165012376 0ustar mpmgl/* $Id: ls.cc,v 1.22 2012/01/25 00:10:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif //#define DEBUG0 // mild //#define DEBUG //#define DEBUG2 /******************************************************************** These are the methods of the local searchers rsh 9/95 Modifications to the class heirarchy made 2/21/96 rsh ********************************************************************/ #include "ls.h" extern class Eval evaluate; extern FILE *logFile; // This function adds sign * (deviates + bias) to all the reals in the representation Phenotype genPh(const Phenotype &original, ConstReal sign, const Real *const deviates, Real *const bias) { RepType genetype; register unsigned int i, index = 0; Phenotype retval(original); #ifdef DEBUG2 // (void)fprintf(logFile, "ls.cc/Phenotype genPh(const Phenotype &original, Real *deviates, Real *bias)\n"); #endif /* DEBUG */ for (i=0; i < retval.num_pts(); i++) { genetype = retval.gtype(i); if ((genetype == T_RealV)||(genetype == T_CRealV)) { // 4/2009 experiment with gene-by-gene scaling,mp+rh //if(index>=0 && index<=2) scale = 1;//hack translation //else if(index>=3 && index<=6) scale = QSCALE;//hack quaternion //else scale = 1;//hack torsion retval.write(retval.gread(i).real + sign * (deviates[index] + bias[index]), i); index++; } } Quat q; q = retval.readQuat(); #ifdef DEBUG_QUAT pr( logFile, "DEBUG_QUAT: genPh() q\n" ); printQuat( logFile, q ); assertQuatOK( q ); #endif // endif DEBUG_QUAT retval.writeQuat( normQuat( q ) ); return(retval); } // What Solis & Wets does is add random deviates to every // real number in the Phenotype. // // This has only one value of rho, for all genes. // SW mapped individual // SW returns TRUE if it modifies the individual Boole Solis_Wets::SW(/* not const */ Phenotype &vector) { register unsigned int i, j, num_successes = 0, num_failures = 0; register Real temp_rho = rho; Phenotype newPh; Boole modified = FALSE; #ifdef DEBUG (void)fprintf(logFile, "ls.cc/void Solis_Wets::SW(Phenotype &vector)\n"); #endif /* DEBUG */ // Reset bias for (i=0; i < size; i++) { bias[i] = 0.0; } for (i=0; i < max_its; i++) { #ifdef TRACELS //convenience function for debugging #define traceState(msg,vector) printDState(logFile,msg,vector,i,prevxyz,startxyz,prevQuat,startQuat,num_successes,num_failures,temp_rho,bias,deviates) void printDState(FILE *const logFile, const char *const msg, Phenotype &newPh, const int i, const Real prevxyz[3], const Real startxyz[3], const Quat& prevQuat, const Quat& startQuat, const unsigned int num_successes, const unsigned int num_failures, ConstReal temp_rho, Real *const bias, Real *const deviates); Real xyz[3]; Real prevxyz[3]; Real startxyz[3]; static Quat thisQuat, prevQuat, startQuat; //save previous values of state if (i>0) { prevQuat = thisQuat; for ( int d=0;d<3;d++)prevxyz[d] = xyz[d]; } //update current values of state thisQuat = vector.readQuat();//the individual 'vector' holds where we are now for ( int d=0;d<3;d++) xyz[d] = vector.gread(d).real; // special case for first iteration if (i==0) { startQuat = thisQuat; for ( int d=0;d<3;d++) startxyz[d] = xyz[d]; prevQuat = thisQuat; for ( int d=0;d<3;d++) prevxyz[d] = xyz[d]; traceState("initial", vector); } #endif /* TRACELS */ #ifdef DEBUG #ifdef INTERNAL Real dt; // translation step scalar Real ct; // cumulative translation from step 0 static Quat thisQuat, prevQuat, startQuat; dt=0; for ( int d=0;d<3;d++) dt += (prevxyz[d]- xyz[d])*(prevxyz[d]- xyz[d]); dt = sqrt(dt); ct=0; for ( int d=0;d<3;d++) ct += (startxyz[d] - xyz[d])*(startxyz[d]- xyz[d]); ct = sqrt(ct); (void)fprintf(logFile, "\nLS:: %3d #S=%3d #F=%3d %+8.4f p=%4.2f b=(%5.2f %5.2f %5.2f) dev=(%5.2f %5.2f %5.2f)", i, num_successes, num_failures, vector.evaluate(Normal_Eval), temp_rho, bias[0], bias[1], bias[2], deviates[0], deviates[1], deviates[2]); (void)fprintf(logFile, " xyz=("); fprintf(logFile, "%5.2f %5.2f %5.2f", newPh.gread(0).real, newPh.gread(1).real,newPh.gread(2).real); (void)fprintf(logFile, ")"); fprintf(logFile, "dT=%5.2f ", dt); fprintf(logFile, "cT=%5.2f ", ct); // assuming x,y,z,w ignoring structs.h order //fprintf(logFile, "%5.2f %5.2f %5.2f %5.2f", thisQuat.x = newPh.gread(3).real; thisQuat.y = newPh.gread(4).real; thisQuat.z = newPh.gread(5).real; thisQuat.w = newPh.gread(6).real; (void)fprintf(logFile, " quat=("); fprintf(logFile, "%5.2f %5.2f %5.2f %5.2f", newPh.gread(3).real, newPh.gread(4).real,newPh.gread(5).real,newPh.gread(6).real); //?? newPh.printIndividualsState(logFile, 7, 3); (void)fprintf(logFile, ")"); if (i>0){ fprintf(logFile, " dQ=%5.2lf", quatDifferenceToAngleDeg(prevQuat,thisQuat)); fprintf(logFile, " cQ=%5.2lf", quatDifferenceToAngleDeg(startQuat,thisQuat)); } else { startQuat = thisQuat; }; prevQuat = thisQuat; #endif /* INTERNAL */ #endif /* DEBUG */ // Generate deviates for (j=0; j < size; j++) { deviates[j] = gen_deviates(temp_rho); } // zeta = x + bias + deviates newPh = genPh(vector, +1., deviates, bias); // zeta; +1 means 'forward' step // Evaluate if (newPh.evaluate(Normal_Eval) < vector.evaluate(Normal_Eval)) { num_successes++; num_failures = 0; vector = newPh; modified = TRUE; #ifdef TRACELS traceState("accept+", newPh); #endif /* TRACELS */ for (j=0; j < size; j++) { // bias[j] = 0.20*bias[j] + 0.40*deviates[j]; // original & questionable bias[j] = 0.60*bias[j] + 0.40*deviates[j]; // strict Solis+Wets } } else { // We need to check if the opposite move does any good (move = bias[j] + deviates[j]) newPh = genPh(vector, -1., deviates, bias); // 2x - zeta = x - move if (newPh.evaluate(Normal_Eval) < vector.evaluate(Normal_Eval)) { num_successes++; num_failures = 0; vector = newPh; modified = TRUE; #ifdef TRACELS traceState("accept-", newPh); #endif /* TRACELS */ for (j=0; j < size; j++) { // bias[j] -= 0.40*deviates[j]; // incorrect bias[j] = 0.60*bias[j] - 0.40*deviates[j]; // correct if deviates is not changed } } else { num_failures++; num_successes = 0; // vector is unchanged // x #ifdef TRACELS traceState("reject ", newPh); #endif /* TRACELS */ for (j=0; j < size; j++) { bias[j] *= 0.50; } } } // Check to see if we need to expand or contract if (num_successes >= max_successes) { temp_rho *= expansion; num_successes = num_failures = 0; } else if (num_failures >= max_failures) { temp_rho *= contraction; num_successes = num_failures = 0; } if (temp_rho < lower_bound_on_rho) break; // GMM - this breaks out of the i loop... } // i-loop return modified; } // void Solis_Wets::SW(Phenotype &vector) // This is pseudo-Solis & Wets in that it adds random deviates to every dimension // of the current solution, but the variances vary across dimensions. // // This has a different value of rho for each gene. // PSW mapped individual // PSW returns TRUE if it modifies the individual Boole Pseudo_Solis_Wets::SW(/* not const */ Phenotype &vector) { register unsigned int i, j, num_successes = 0, num_failures = 0, all_rho_stepsizes_too_small = 1; Phenotype newPh; Boole modified = FALSE; #ifdef DEBUG (void)fprintf(logFile, "ls.cc/void Pseudo_Solis_Wets::SW(Phenotype &vector)\n"); #endif /* DEBUG */ // Initialize the temp_rho's for (i=0; i < size; i++) { temp_rho[i] = rho[i]; } // Reset bias or 'momentum' for (i=0; i < size; i++) { bias[i] = 0.0; } for (i=0; i < max_its; i++) { #ifdef DEBUG0 Real xyz[3]; for ( int d=0;d<3;d++) xyz[d] = vector.gread(d).real; (void)fprintf(logFile, "LS:: %3d #S=%3d #F=%3d %+8.4f p0=%.4f b0=%+7.4f xyz=(%.6f %.4f %.4f)\n", i, num_successes, num_failures, vector.evaluate(Normal_Eval), temp_rho[0], bias[0], xyz[0],xyz[1],xyz[2]); #endif /* DEBUG0 */ // Generate deviates for (j=0; j < size; j++) { deviates[j] = gen_deviates(temp_rho[j]); } newPh = genPh(vector, +1., deviates, bias); // Evaluate if (newPh.evaluate(Normal_Eval) < vector.evaluate(Normal_Eval)) { num_successes++; num_failures = 0; vector = newPh; modified = TRUE; for (j=0; j < size; j++) { // bias[j] = 0.20*bias[j] + 0.40*deviates[j]; bias[j] = 0.60*bias[j] + 0.40*deviates[j]; // strict Solis+Wets } } else { // We need to check if the opposite move does any good (move = bias[j] + deviates[j]) newPh = genPh(vector, -1., deviates, bias); if (newPh.evaluate(Normal_Eval) < vector.evaluate(Normal_Eval)) { num_successes++; num_failures = 0; vector = newPh; modified = TRUE; for (j=0; j < size; j++) { // bias[j] -= 0.40*deviates[j]; bias[j] = 0.60*bias[j] - 0.40*deviates[j]; // correct if deviates is not changed } } else { num_failures++; num_successes = 0; // vector is unchanged // x for (j=0; j < size; j++) { bias[j] *= 0.50; } } } // DEBUG TRACE used to be here, mp+rh 4/09 // Check to see if we need to expand or contract if (num_successes >= max_successes) { for(j=0; j < size; j++) { temp_rho[j] *= expansion; } num_successes = num_failures = 0; } else if (num_failures >= max_failures) { for(j=0; j < size; j++) { temp_rho[j] *= contraction; } num_successes = num_failures = 0; } // WEH - Scott's code doesn't do anything!!! no stopping based upon step scale!!! // GMM - corrected Scott's code; this does now stop correctly, based upon step scale. // GMM - This version only exits if all the step sizes are too small... all_rho_stepsizes_too_small = 1; for(j=0; j < size; j++) { if (temp_rho[j]>= lower_bound_on_rho[j]){ all_rho_stepsizes_too_small = FALSE; break; } } // j-loop if (all_rho_stepsizes_too_small) { break; // GMM - THIS breaks out of i loop, which IS what we want... } } // i-loop return modified; } // Boole Pseudo_Solis_Wets::SW(Phenotype &vector) int Solis_Wets_Base::search(Individual &solution) { #ifdef DEBUG2 (void)fprintf(logFile, "ls.cc/int Solis_Wets_Base::search(Individual &solution)\n"); #endif /* DEBUG */ // Do inverse mapping if SW changed phenotyp if (SW(solution.phenotyp)) { solution.inverse_mapping(); } ls_count++; return(0); } Pattern_Search::Pattern_Search(void) { } Pattern_Search::Pattern_Search(const unsigned int init_size, const unsigned int init_max_success, ConstReal init_step_size, ConstReal init_step_threshold, ConstReal init_expansion, ConstReal init_contraction, ConstReal init_search_frequency) : size(init_size), max_success(init_max_success), step_size(init_step_size), step_threshold(init_step_threshold), expansion(init_expansion), contraction(init_contraction), localsearch_frequency(init_search_frequency) { current_step_size = step_size; pattern = new Real[size]; index = new unsigned int[size]; reset_pattern(); reset_indexes(); successes = 0; } Pattern_Search::~Pattern_Search(void) { delete []pattern; delete []index; } void Pattern_Search::reset() { current_step_size = step_size; reset_pattern(); reset_indexes(); successes = 0; } void Pattern_Search::reset_pattern() { for (unsigned int i=0; i < size; i++) { pattern[i] = 0.0; } } void Pattern_Search::reset_indexes() { for (unsigned int i=0; i < size; i++) { index[i] = i; } } void Pattern_Search::shuffle_indexes() { int select; unsigned int temp; for (unsigned int i=size; i > 1; i--) { select = rand() % i; temp = index[select]; index[select] = index[i-1]; index[i-1] = temp; } } int Pattern_Search::terminate(void) const { return (0); } int Pattern_Search::search(Individual &solution) { // TODO: implement scaling? if (ranf() >= localsearch_frequency) { return(0); } reset(); Phenotype base = solution.phenotyp; Phenotype newPoint; // evaluate function at base point while (current_step_size > step_threshold) { // do exploratory moves //fprintf(stderr, "base point energy: %f\n", base.evaluate(Normal_Eval)); newPoint = exploratory_move(base); //fprintf(stderr, "newPoint energy: %f\n", newPoint.evaluate(Normal_Eval)); if (newPoint.evaluate(Normal_Eval) < base.evaluate(Normal_Eval)) { // new point is more favorable than base point // set new point as base point base = newPoint; while (true) { newPoint = pattern_explore(base); if (newPoint.evaluate(Normal_Eval) < base.evaluate(Normal_Eval)) { successes++; base = newPoint; } else { break; successes = 0; } if (successes > max_success) { //fprintf(stderr, "Expanding step size\n"); successes = 0; current_step_size *= expansion; } } } else { current_step_size *= contraction; successes = 0; reset_pattern(); //fprintf(stderr, "Contracted to %f after %ld evaluations.\n", current_step_size, evaluate.evals()); } } solution.phenotyp = base; solution.inverse_mapping(); return (0); } Phenotype Pattern_Search::exploratory_move(const Phenotype& base) /* not const */ { Phenotype newBase(base); shuffle_indexes(); unsigned int current_index; int direction; for (unsigned int i=0; i < size; i++) { Phenotype trialPoint(newBase); current_index = index[i]; // pick a random direction if (rand()%2 == 0) { direction = 1; } else { direction = -1; } // try first coordinate direction trialPoint.write(trialPoint.gread(current_index).real+current_step_size*direction, current_index); // if successful, keep new point if (trialPoint.evaluate(Normal_Eval) < newBase.evaluate(Normal_Eval)) { newBase = trialPoint; pattern[current_index] += current_step_size*direction; } // otherwise, try opposite coordinate and test again else { trialPoint.write(trialPoint.gread(current_index).real-2.0*current_step_size*direction, current_index); if (trialPoint.evaluate(Normal_Eval) < newBase.evaluate(Normal_Eval)) { newBase = trialPoint; pattern[current_index] -= current_step_size*direction; } } } return newBase; } Phenotype Pattern_Search::pattern_explore(const Phenotype& base) /* not const */ { Phenotype newPoint = pattern_move(base); reset_pattern(); Phenotype newBase = exploratory_move(newPoint); return newBase; } Phenotype Pattern_Search::pattern_move(const Phenotype& base) const { Phenotype newPoint(base); for (unsigned int i=0; i < size; i++) { newPoint.write(newPoint.gread(i).real + pattern[i] , i); } return newPoint; } //void printDState(logFile,msg,vector,i,prevxyz,startxyz, prevQuat,startQuat,num_successes,num_failures,temp_rho,bias,deviates); void printDState(FILE *logFile, const char *const msg,Phenotype &newPh, const int i, const Real prevxyz[3], const Real startxyz[3], const Quat& prevQuat, const Quat& startQuat, const unsigned int num_successes, const unsigned int num_failures, ConstReal temp_rho, const Real *const bias, const Real *const deviates) { #ifdef DEBUG Real dt; // translation step scalar Real ct; // cumulative translation from step 0 static Quat thisQuat; Real xyz[3]; for ( int d=0;d<3;d++) xyz[d] = newPh.gread(d).real; dt=0; for ( int d=0;d<3;d++) dt += (prevxyz[d]- xyz[d])*(prevxyz[d]- xyz[d]); dt = sqrt(dt); ct=0; for ( int d=0;d<3;d++) ct += (startxyz[d] - xyz[d])*(startxyz[d]- xyz[d]); ct = sqrt(ct); (void)fprintf(logFile, "\nLS:: %3d %s #S=%d #F=%d %+12.4f p=%4.2f b=(%5.2f %5.2f %5.2f) dev=(%5.2f %5.2f %5.2f)", i, msg, num_successes, num_failures, newPh.evaluate(Normal_Eval), temp_rho, bias[0], bias[1], bias[2], deviates[0], deviates[1], deviates[2]); (void)fprintf(logFile, " xyz=("); fprintf(logFile, "%5.2f %5.2f %5.2f", xyz[0], xyz[1], xyz[2]); (void)fprintf(logFile, ") "); fprintf(logFile, "dT=%5.2f ", dt); fprintf(logFile, "cT=%5.2f ", ct); // assuming x,y,z,w ignoring structs.h order //fprintf(logFile, "%5.2f %5.2f %5.2f %5.2f", thisQuat = newPh.readQuat(); (void)fprintf(logFile, " quat=("); fprintf(logFile, "%5.2f %5.2f %5.2f %5.2f", newPh.gread(3).real, newPh.gread(4).real,newPh.gread(5).real,newPh.gread(6).real); (void)fprintf(logFile, ")"); //if (i>0){ fprintf(logFile, " dQ=%6.1lf", quatDifferenceToAngleDeg(prevQuat,thisQuat)); fprintf(logFile, " cQ=%6.1lf", quatDifferenceToAngleDeg(startQuat,thisQuat)); fprintf(logFile, " \n"); //} #endif /* DEBUG */ } src/autodock/Tests/0002777000017400001520000000000012062465430012537 5ustar mpmglsrc/autodock/Tests/1pgp.dpf0000444000017400001520000000463112062274533014077 0ustar mpmgl# 1pgp.dpf autodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random unbound 0.0 # free energy of the unbound state epdb # compute energy of PDBQT specified by 'move' ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # set_ga # set the above parameters for GA or LGA sw_max_its 300 # iterations of Solis & Wets local search sw_max_succ 4 # consecutive successes before changing rho sw_max_fail 4 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_rigid.N.map0000666000017400001520000202317111566761567015505 0ustar mpmglGRID_PARAMETER_FILE 1pgp_rigid.gpf GRID_DATA_FILE 1pgp_rigid.maps.fld MACROMOLECULE 1pgp_rigid.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 23.429 29.822 39.602 102692.289 110078.688 13314.029 2770.406 385.294 58.580 10.149 2.947 5.480 18.078 44.487 66.598 58.712 29.313 9.959 2.488 0.205 -0.123 1.376 7.243 21.307 39.385 42.479 25.161 9.384 3.064 1.653 3.516 12.054 39.738 96.678 162.909 174.418 118.609 69.840 60.185 102.307 233.232 419.614 443.648 279.895 101586.445 105096.492 11750.722 1580.344 281.109 54.543 12.064 2.739 1.039 2.146 4.739 6.605 5.931 3.452 1.209 -0.038 -0.565 -0.681 -0.456 0.304 1.756 3.113 3.409 2.064 0.678 0.078 0.813 5.794 27.340 116.341 370.888 762.954 997.225 764.898 393.253 326.002 580.382 1531.503 3933.592 4259.303 2145.466 77144.398 30692.514 2205.511 483.095 137.667 41.826 13.030 3.322 0.769 0.515 0.866 1.026 0.812 0.248 -0.271 -0.576 -0.728 -0.782 -0.774 -0.684 -0.525 -0.382 -0.365 -0.458 -0.562 -0.359 1.212 9.476 52.570 269.188 1332.496 5485.703 14480.536 11730.915 3962.612 3365.930 5925.412 10620.515 31217.033 34029.520 13824.661 633.305 546.766 235.917 126.459 69.539 32.026 12.097 4.110 2.869 4.113 5.206 4.445 2.772 0.961 -0.067 -0.527 -0.687 -0.759 -0.798 -0.814 -0.807 -0.784 -0.770 -0.766 -0.724 -0.365 1.594 12.381 77.133 594.300 6398.916 89202.070 100818.414 100919.391 57621.344 74099.844 101800.336 115104.203 100858.305 102330.234 53513.562 33.766 42.231 45.004 43.554 34.312 20.019 9.469 8.304 17.241 34.516 47.077 39.474 21.938 8.252 2.188 0.102 -0.505 -0.690 -0.763 -0.800 -0.817 -0.813 -0.796 -0.783 -0.731 -0.400 1.583 13.296 102.114 1106.242 24878.912 100431.320 100498.594 102279.766 156911.078 111436.398 101737.727 109572.867 146283.188 63292.020 87348.328 8.510 9.138 12.695 15.464 14.571 10.169 11.321 35.524 138.885 391.116 607.702 455.359 185.465 52.392 11.653 2.255 -0.038 -0.580 -0.731 -0.782 -0.800 -0.787 -0.768 -0.756 -0.724 -0.461 1.089 10.821 90.418 1138.297 30278.502 100130.047 100291.414 103262.352 200039.297 113767.883 101247.641 103057.664 108790.430 18608.221 32685.451 11.073 4.320 3.854 4.640 4.780 6.985 29.975 194.294 1303.795 6490.536 13676.101 8555.465 1969.872 305.265 48.608 7.936 1.041 -0.358 -0.656 -0.733 -0.738 -0.717 -0.688 -0.675 -0.671 -0.521 0.511 6.779 54.846 566.566 8535.081 100038.406 100159.984 101958.547 139380.781 104668.602 101131.797 103596.688 107401.852 11506.511 18384.818 20.398 4.806 1.418 1.000 2.004 10.572 82.708 883.476 12418.883 100058.523 100124.211 100160.844 24756.299 1700.362 152.750 19.995 3.190 0.316 -0.269 -0.446 -0.473 -0.438 -0.413 -0.422 -0.483 -0.471 0.048 3.074 22.788 158.571 1301.866 8529.373 30269.262 25206.180 12415.756 64332.418 101076.742 103888.258 22764.949 9965.051 11884.295 28.968 6.910 1.400 0.329 1.861 16.127 159.433 2500.737 79029.867 100156.539 100364.562 100476.688 100331.203 5531.773 326.289 37.251 7.442 2.820 1.413 0.783 0.526 0.499 0.433 0.250 0.003 -0.218 -0.140 0.889 6.516 34.142 157.714 562.125 1128.378 1141.604 1069.102 2711.373 5168.450 5940.305 6869.189 4705.466 3554.842 35.978 12.774 4.618 1.551 2.402 18.780 185.066 2968.855 100095.500 100320.852 100752.852 100948.969 100593.242 6688.900 401.218 57.768 20.193 12.665 8.013 5.246 4.237 3.679 2.858 1.868 0.954 0.322 0.040 0.217 1.513 6.639 22.712 53.759 92.643 104.284 124.922 236.959 473.271 906.945 1316.163 1072.988 712.915 91.921 56.507 25.567 8.808 4.238 15.182 123.298 1455.062 27487.230 100822.594 101828.336 101868.594 57818.652 3063.828 369.669 135.708 77.265 49.073 30.474 19.554 17.640 15.099 10.178 5.660 2.668 1.147 0.478 0.276 0.530 1.769 4.540 8.883 13.037 16.141 21.650 40.460 82.548 156.913 230.629 204.477 147.161 786.295 491.097 183.714 47.754 11.750 11.784 61.744 430.293 3498.228 22965.330 64112.551 37561.629 7591.840 1604.972 1121.070 816.844 353.104 163.261 83.350 58.737 59.398 51.923 32.347 13.984 5.284 2.039 0.957 0.676 0.988 2.353 5.398 9.154 11.940 11.157 10.001 13.086 24.856 52.704 94.344 123.188 100.080 13101.205 6858.803 1391.924 223.694 36.174 12.093 34.783 186.927 1126.965 6477.198 18295.912 17984.789 5948.266 5360.879 10415.627 6566.618 1788.296 426.871 163.987 131.366 166.542 149.650 83.342 30.178 8.985 2.822 1.255 1.144 2.309 6.512 16.185 29.496 37.096 31.109 19.437 12.737 19.586 59.384 176.047 299.486 259.086 100244.297 100080.117 9855.785 874.914 89.602 15.111 23.165 112.032 698.018 3597.318 11451.453 10738.284 6240.623 25298.734 71045.789 37474.789 6142.538 862.630 217.989 206.775 300.947 274.384 138.581 44.567 12.019 3.191 1.340 1.875 5.725 21.061 67.826 151.860 212.452 161.158 77.580 31.208 24.861 78.136 295.714 965.815 1380.675 100711.680 100207.820 34921.125 1766.026 149.924 18.655 13.089 52.766 265.743 1048.518 2560.226 2782.742 5660.449 38973.551 106051.094 70030.242 10325.886 1227.514 223.043 200.118 299.418 274.377 138.566 44.226 11.601 2.826 1.210 3.144 15.891 87.390 482.008 1951.837 2924.082 1645.181 513.946 126.427 40.048 71.208 407.953 3478.796 7312.007 101112.859 100313.305 31551.314 1632.940 140.510 16.321 6.372 18.823 67.038 202.601 411.153 723.575 3895.778 46712.895 137171.906 120181.406 41202.047 2468.821 243.708 122.204 165.117 151.141 79.201 29.878 8.037 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538.134 1854.446 21838.377 105573.258 103663.438 101177.141 15345.405 854.202 70.456 8.043 1.041 0.169 -0.096 -0.398 -0.686 -0.771 -0.519 0.854 9.075 79.675 1001.317 -0.413 -0.443 -0.455 -0.291 1.281 14.135 144.697 1781.712 23759.992 103515.125 185239.234 110488.812 102580.977 103303.211 43056.996 2301.775 362.129 414.563 686.423 726.492 679.107 2841.828 81864.867 103613.875 102340.172 100809.352 63158.656 1761.113 108.367 13.310 6.889 8.340 7.137 4.067 1.076 -0.158 -0.278 1.435 11.619 88.197 1062.326 -0.420 -0.446 -0.445 -0.288 0.912 9.414 83.219 768.985 6342.886 30023.172 117010.578 103457.328 101793.484 102416.773 101726.297 3986.504 1037.150 2385.319 2918.803 1608.480 685.841 1962.406 50676.258 101055.180 101474.672 103137.461 45892.062 1594.578 105.951 31.651 65.070 105.477 91.418 42.557 13.126 3.016 0.875 2.306 11.994 72.187 537.414 -0.417 -0.403 -0.300 0.059 1.261 6.002 30.369 180.393 994.768 6302.689 101400.602 100704.414 101098.188 102852.664 67269.578 4832.451 3227.471 12477.728 16914.004 5861.934 1085.532 739.088 7657.807 90321.258 116581.156 189834.641 54120.867 1446.481 109.293 198.560 874.799 2108.756 1761.459 534.476 95.916 17.516 5.669 6.266 15.602 54.250 233.132 -0.320 -0.115 0.523 2.175 6.536 13.950 25.877 56.266 199.477 1346.183 15200.488 100391.523 102060.531 97815.281 26946.465 9644.550 5720.205 23347.652 32732.738 15349.141 5359.244 660.438 779.037 3512.073 45558.148 102933.742 100641.141 1858.712 189.481 1613.209 21073.127 100017.141 66951.680 7377.153 608.200 74.969 24.307 25.900 51.856 101.502 177.827 0.151 1.188 4.129 12.927 42.478 106.922 170.775 168.016 129.497 265.016 1300.059 5017.734 10125.690 19100.928 31512.014 14245.981 4451.525 8745.927 19300.621 103854.773 100647.484 3353.760 181.935 372.378 3930.684 25732.301 8205.515 448.326 408.907 9981.912 100035.945 100128.117 100313.375 97249.867 2815.636 264.584 91.262 123.958 334.839 727.324 845.726 2.111 6.867 19.797 66.155 283.975 1116.163 2295.457 1952.118 784.005 256.453 333.066 1353.214 6025.940 16964.818 19147.791 8135.178 2066.548 1657.672 9624.353 100696.125 100186.984 3312.514 182.411 152.309 250.877 416.028 242.786 82.115 542.694 16964.377 100193.102 101026.422 104156.898 106485.109 6928.644 1065.114 334.444 598.777 2760.920 9383.456 10364.153 src/autodock/Tests/1pgp.dpf.dpf0000666000017400001520000000571111572010552014647 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp.fpd0000666000017400001520000000571111307512143014076 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quat0 1 0 0 0 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp.gpf0000444000017400001520000000205010317067500014066 0ustar mpmglnpts 40 40 40 # num.grid points in xyz parameter_file AD4_parameters.dat # force field default parm file gridfld 1pgp_rec.maps.fld # grid_data_file spacing 0.375 # spacing(A) receptor_types A C HD N NA OA SA S P # receptor atom types ligand_types C HD OA P # ligand atom type receptor 1pgp_rec.pdbqt # macromolecule gridcenter 23.5025 29.4514 39.7838 # xyz-coordinates or auto # ligand 1pgp_lig.pdbqt # ligand smooth 0.5 # store minimum energy w/in rad(A) map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatic potential map dsolvmap 1pgp_rec.d.map # desolvation potential map dielectric -0.1465 # <0, distance-dep.diel;>0, constant src/autodock/Tests/1pgp_rigid.OA.map0000666000017400001520000201432111566761567015604 0ustar mpmglGRID_PARAMETER_FILE 1pgp_rigid.gpf GRID_DATA_FILE 1pgp_rigid.maps.fld MACROMOLECULE 1pgp_rigid.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 23.429 29.822 39.602 101775.500 106654.797 17411.627 1914.626 250.420 37.564 5.962 1.272 2.915 11.139 28.442 42.959 37.790 18.519 5.893 1.072 -0.375 -0.572 0.365 4.058 12.998 24.558 26.543 15.470 5.417 1.420 0.551 1.801 7.532 26.264 64.965 110.034 117.779 79.626 46.353 39.764 68.464 157.837 285.198 301.482 188.942 101045.109 103363.344 23019.832 1167.932 181.589 35.083 7.316 1.204 0.089 0.805 2.478 3.693 3.268 1.680 0.260 -0.507 -0.822 -0.882 -0.734 -0.275 0.622 1.475 1.665 0.825 -0.041 -0.417 0.073 3.389 17.920 78.408 252.020 519.764 679.783 520.835 266.700 220.687 394.488 1045.044 2689.042 2910.820 1456.939 100265.344 90357.797 3682.153 331.428 88.736 27.053 8.065 1.630 -0.051 -0.216 0.010 0.117 -0.008 -0.352 -0.662 -0.829 -0.897 -0.915 -0.914 -0.855 -0.754 -0.666 -0.657 -0.706 -0.771 -0.653 0.367 5.881 35.036 182.604 909.242 3751.355 9909.983 8027.182 2708.127 2299.637 4051.552 7265.344 21369.947 23289.055 9374.694 1324.108 982.811 232.125 78.446 45.303 20.798 7.500 2.163 1.345 2.191 2.933 2.431 1.323 0.135 -0.523 -0.801 -0.877 -0.904 -0.920 -0.918 -0.902 -0.884 -0.876 -0.868 -0.849 -0.636 0.624 7.829 51.723 404.699 4376.984 61085.605 100558.016 100626.656 39452.281 50739.258 101228.945 86198.047 69062.336 77421.859 35947.680 16.069 20.739 26.024 27.818 22.336 12.835 5.745 4.980 11.044 22.779 31.325 26.160 14.256 5.010 0.957 -0.405 -0.779 -0.874 -0.895 -0.902 -0.898 -0.888 -0.880 -0.867 -0.845 -0.657 0.615 8.449 68.763 754.915 17031.838 100293.594 100339.227 101557.547 138970.016 107826.141 101185.711 106549.492 127251.820 43288.402 58103.926 4.162 4.763 7.534 9.664 9.171 6.219 6.995 23.434 93.883 266.157 414.208 310.053 125.662 34.935 7.298 1.004 -0.485 -0.805 -0.871 -0.885 -0.890 -0.873 -0.866 -0.852 -0.839 -0.688 0.300 6.795 60.846 777.007 20730.111 100087.797 100197.727 102230.352 195590.719 109422.727 100850.320 102088.492 106010.523 12703.081 21815.791 6.623 2.153 1.920 2.500 2.607 4.081 19.653 131.686 890.319 4440.594 9360.628 5854.300 1345.975 207.422 32.330 4.777 0.198 -0.677 -0.835 -0.866 -0.861 -0.839 -0.820 -0.805 -0.804 -0.728 -0.084 4.079 36.658 386.099 5840.449 100025.383 100108.133 101338.180 95447.156 103192.523 100771.344 102457.977 90158.922 7861.586 12514.629 13.063 2.574 0.343 0.092 0.761 6.520 55.551 602.761 8499.741 100039.109 100083.875 100108.883 16948.068 1161.394 103.207 12.858 1.571 -0.285 -0.627 -0.714 -0.716 -0.684 -0.660 -0.663 -0.703 -0.712 -0.397 1.591 14.881 107.367 889.040 5836.513 20723.664 17255.270 8494.652 44051.102 100734.195 71141.586 15579.492 6814.218 8123.313 18.899 4.006 0.345 -0.344 0.677 10.276 107.850 1709.285 54119.684 100105.797 100247.836 100324.469 100225.078 3783.632 221.521 24.429 4.301 1.272 0.402 0.032 -0.111 -0.104 -0.135 -0.254 -0.415 -0.568 -0.531 0.124 3.862 22.561 106.749 383.004 770.105 778.771 728.725 1852.375 3533.823 4061.476 4697.577 3216.233 2428.046 23.569 7.921 2.484 0.451 1.021 12.042 125.283 2029.540 75924.461 100217.742 100512.906 100647.008 100403.828 4575.363 272.396 38.102 12.649 7.643 4.644 2.897 2.291 1.965 1.439 0.784 0.178 -0.242 -0.437 -0.341 0.496 3.909 14.749 35.789 62.185 69.961 83.844 160.140 321.348 617.649 897.499 731.044 484.748 61.520 37.576 16.637 5.318 2.219 9.560 83.048 993.364 18817.727 100560.547 101248.297 101275.695 39589.480 2093.106 250.333 90.735 50.795 31.657 19.363 12.330 11.235 9.613 6.329 3.293 1.288 0.268 -0.180 -0.320 -0.174 0.613 2.425 5.288 8.033 10.047 13.667 26.277 54.670 105.052 154.902 136.695 97.728 535.830 334.257 124.392 31.735 7.267 7.226 41.039 292.338 2390.732 15718.866 43897.777 25713.219 5191.211 1094.086 763.706 555.508 237.702 107.959 54.403 38.532 39.476 34.573 21.323 8.883 3.011 0.837 0.118 -0.086 0.090 0.958 2.941 5.404 7.227 6.630 5.758 7.631 15.262 33.235 59.475 77.070 61.536 8966.029 4692.221 950.435 151.716 23.829 7.425 22.715 126.189 768.343 4429.548 12521.536 12308.229 4066.234 3664.451 7125.710 4489.720 1217.559 286.282 108.362 87.655 112.432 101.176 56.027 19.850 5.486 1.343 0.291 0.192 0.910 3.621 9.960 18.758 23.790 19.777 11.905 7.227 11.294 35.859 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15.462 7.778 24.591 10.897 46.982 437.622 5177.602 65386.203 185648.953 153134.359 23876.906 2908.516 832.285 292.599 78.748 21.206 11.179 12.132 13.986 13.588 14.280 38.382 218.396 1352.365 5446.985 7497.067 3827.711 1035.370 206.124 34.396 5.703 1.834 2.753 4.349 6.215 9.445 15.264 22.690 31.533 45.373 55.517 42.924 22.196 50.394 15.686 58.791 628.238 8952.472 113672.453 159349.453 137140.547 53533.957 2982.559 314.611 66.428 17.929 7.573 7.897 10.154 9.524 7.246 8.718 35.974 242.561 1458.544 6670.893 18633.477 29919.895 10399.592 1223.802 119.228 14.968 6.190 9.377 13.442 14.475 14.696 17.939 32.248 65.340 111.692 142.536 106.530 49.794 123.559 21.088 46.291 432.854 5730.937 78394.531 107343.914 105457.492 26703.502 1894.183 179.230 26.114 6.096 4.229 7.517 10.715 9.908 6.703 6.691 24.490 155.293 1073.181 12766.180 102388.328 101222.047 100283.039 7976.244 379.085 32.370 14.540 25.844 40.184 49.783 58.952 69.333 125.951 275.160 407.816 349.067 198.297 78.793 249.320 27.157 24.218 165.634 1301.954 8790.065 28879.924 19161.768 4229.338 558.591 72.791 10.713 2.281 2.973 7.030 11.186 11.794 10.498 10.328 18.470 86.767 867.486 27172.656 100409.352 100244.617 100080.539 19014.742 566.586 43.015 25.651 57.084 116.493 217.420 343.760 355.444 640.024 1764.870 2684.021 1548.971 474.063 116.814 284.529 26.580 11.296 42.718 212.706 792.569 1497.307 1272.054 466.150 107.462 20.985 3.416 0.601 1.643 5.266 11.120 19.692 32.715 40.172 36.074 56.465 469.076 9852.991 100062.117 100041.828 100017.438 7137.356 343.146 34.186 35.248 104.208 336.094 1190.295 2260.729 2129.057 2459.465 9478.629 16924.943 7769.667 1367.461 193.884 162.567 21.227 12.257 21.051 43.477 83.468 123.986 107.178 56.771 21.174 6.280 1.480 0.198 0.967 4.849 17.688 55.245 135.739 192.988 151.666 81.534 140.486 1144.859 7934.223 19021.365 7188.237 973.631 97.071 22.870 49.216 191.201 988.133 4625.977 11512.632 8919.092 5131.516 18984.434 38975.820 13828.365 2205.999 252.602 60.830 25.421 49.727 78.412 82.170 54.421 32.838 25.501 25.413 23.199 16.269 7.777 2.620 1.692 7.526 37.833 158.986 469.109 704.279 553.540 236.315 90.887 126.906 451.884 1704.579 4827.215 2194.775 211.331 33.653 136.314 709.859 3159.086 10142.069 22424.174 15933.470 5029.188 9765.573 16926.348 7033.831 1330.907 174.041 29.954 74.511 231.275 448.068 421.340 217.095 88.122 92.019 178.343 246.989 172.117 66.238 18.573 5.406 11.319 60.245 288.168 927.659 1809.159 1606.536 806.225 253.403 87.569 1077.043 65738.992 100286.617 100254.242 3168.558 137.700 638.995 7134.937 61141.168 103396.289 51898.344 10926.048 2626.727 2008.472 2647.930 1447.878 381.925 71.486 39.323 189.509 831.554 1887.334 1785.943 793.513 363.695 832.218 3121.709 4855.219 2841.398 647.164 106.114 18.402 15.055 74.650 400.971 1952.294 7093.895 12336.496 6039.539 1397.158 302.423 2969.300 101500.195 104943.945 104946.352 11329.848 585.870 2565.118 67850.906 100251.844 100774.922 101451.094 40076.465 1944.479 421.323 312.117 202.455 71.593 18.599 54.283 300.901 1503.995 3972.306 4377.136 3058.388 2359.876 9001.457 95670.516 100019.531 85100.078 7022.948 554.932 56.678 21.089 103.820 902.398 10861.029 102113.969 103963.617 102460.406 10094.313 1125.647 2616.071 95687.625 200062.359 200066.406 20255.561 2263.884 6090.031 101149.594 100398.039 100191.055 100200.562 95733.391 2480.564 191.875 53.315 29.664 12.231 3.866 61.914 294.841 1342.216 4541.307 19203.383 55122.098 37745.660 90960.969 100605.508 100067.414 100008.203 60481.148 2013.581 132.187 27.839 138.698 1924.030 48787.973 101434.805 103154.727 102158.023 44866.598 4667.093 6662.646 102678.414 106093.602 102592.555 98491.797 11705.341 23456.533 87222.820 102206.969 100303.266 100062.906 38950.363 1456.531 108.425 16.456 4.927 1.761 0.633 131.979 331.361 1498.599 14107.309 101426.336 100789.703 103849.938 160512.453 102610.117 100172.844 100016.312 100001.273 2840.799 161.896 28.413 130.021 1881.178 48558.496 100480.422 100902.234 101236.633 44435.770 24686.156 28342.273 82644.344 100983.602 100545.977 71804.328 51054.156 100860.516 83659.398 76232.312 100720.680 48501.289 4864.134 413.874 46.732 6.087 0.914 0.114 0.898 901.833 980.996 3064.192 35617.613 103530.820 101235.617 102234.297 154126.984 104856.789 100264.531 100022.305 38924.156 1565.138 107.053 19.382 70.152 766.818 10323.336 100105.562 100261.570 101235.109 19884.635 68435.703 76671.281 23394.102 54386.535 47413.312 14051.405 68772.875 101011.180 97137.438 12998.276 4357.155 1958.748 492.443 83.781 13.552 2.425 0.945 1.279 3.781 11455.243 5916.265 4579.313 23138.102 106443.906 101769.109 100766.477 80755.172 41769.961 95750.273 34964.938 4049.467 409.962 45.308 9.061 25.217 174.789 1136.687 5344.124 9457.380 5693.804 8090.000 35144.836 39096.312 9991.010 2933.895 2208.706 3378.388 19485.725 59693.379 49026.770 12880.437 1897.832 322.192 78.578 17.911 4.424 2.972 4.725 6.882 10.996 348.087 824.769 1920.787 3625.283 3175.912 1059.656 202.747 33.512 4.956 0.062 -0.710 -0.856 -0.883 -0.899 -0.793 -0.367 0.956 3.866 8.314 13.384 17.724 22.570 23.599 16.889 8.695 3.845 2.201 5.538 26.531 126.577 582.274 5130.197 100603.484 100264.125 100443.992 106409.648 148427.500 101575.141 100114.609 100025.766 5327.783 1025.177 2967.805 19372.717 85347.273 67764.234 10301.074 1042.461 106.403 12.623 0.954 -0.670 -0.929 -0.950 -0.931 -0.854 -0.595 0.079 1.393 3.309 4.768 5.357 5.167 4.340 2.897 1.303 0.515 1.514 10.443 69.087 431.693 2114.792 9745.882 103706.586 101170.906 100755.031 111373.867 160497.531 101733.625 100161.805 100069.359 9379.634 12037.736 23372.924 106472.531 101080.766 100144.398 67720.703 3103.981 228.621 20.892 1.889 -0.488 -0.832 -0.878 -0.892 -0.870 -0.752 -0.442 0.105 0.803 1.298 1.374 1.051 0.579 0.067 -0.288 -0.190 1.806 15.638 115.584 901.441 5465.883 17271.965 54735.789 102876.281 100737.461 105887.711 115290.156 100896.734 100217.320 100168.516 4945.729 102243.789 107844.523 185129.281 105844.062 100416.523 85138.977 3706.440 245.883 23.866 2.347 0.004 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0.661 1.048 1.640 1.413 0.646 0.008 0.255 2.416 9.970 27.049 51.470 56.144 41.063 34.620 52.154 77.396 71.374 44.428 24.063 16.535 18.858 28.298 35.885 32.916 20.906 1736.610 2050.530 1075.133 310.631 90.562 33.418 16.961 25.394 92.002 368.161 1137.218 1705.953 961.269 283.799 58.185 10.015 2.064 2.079 3.166 2.768 1.275 0.586 2.298 12.837 66.455 245.274 599.302 700.202 355.017 110.456 31.418 16.756 13.409 9.404 6.367 5.264 6.819 10.354 13.645 13.829 11.673 143.520 157.043 98.628 41.528 16.656 13.735 35.432 111.430 363.569 1591.993 6478.688 11367.642 5323.429 1041.842 149.913 21.224 3.707 2.303 3.309 2.900 1.438 1.324 7.555 51.231 380.518 2604.350 11339.202 13809.296 4852.655 759.918 103.733 19.949 9.097 7.996 9.180 12.422 21.080 39.831 55.398 53.632 44.882 15.894 15.913 11.122 6.637 8.442 39.003 218.772 1000.725 2935.188 4997.792 16221.994 31612.252 12546.682 2021.357 229.953 29.208 4.255 1.551 1.809 1.586 0.940 2.072 16.578 149.681 1850.747 28255.762 100004.766 100010.969 67715.305 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70835.219 43181.738 4754.700 391.164 47.895 15.366 16.689 34.310 67.924 119.305 -0.149 0.492 2.412 8.301 28.310 72.154 115.586 113.392 86.612 178.698 886.160 3430.014 6925.661 13070.708 21570.744 9741.853 2991.955 6012.961 30405.217 102542.984 100425.281 8736.572 200.120 473.697 10088.812 76749.266 23077.283 917.184 263.329 6432.142 100023.414 100086.375 100213.008 62741.859 1822.795 173.739 60.480 83.268 227.368 495.612 576.239 1.123 4.260 12.928 44.371 192.990 762.019 1568.916 1333.786 534.284 173.241 225.214 922.254 4119.601 11608.502 13103.083 5561.374 1395.683 1329.978 24013.793 100457.469 100121.523 8709.322 214.793 89.360 344.621 822.959 455.928 79.471 346.559 10936.393 100130.445 100700.344 102842.945 104436.844 4590.917 719.272 226.006 407.361 1887.020 6421.008 7092.285 src/autodock/Tests/1pgp_1_4_100.dpf0000666000017400001520000000541711705654127015137 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map include_1_4_interactions 100 # include scaled 1_4_interactions move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_rigid.P.map0000666000017400001520000207433711566761567015521 0ustar mpmglGRID_PARAMETER_FILE 1pgp_rigid.gpf GRID_DATA_FILE 1pgp_rigid.maps.fld MACROMOLECULE 1pgp_rigid.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 23.429 29.822 39.602 109475.297 135414.047 51815.023 9847.777 1368.130 211.873 40.002 14.347 23.520 68.496 162.251 240.525 212.536 108.199 39.097 12.111 3.682 2.461 8.247 30.545 83.391 150.919 162.421 97.743 38.555 14.613 9.023 15.210 43.884 135.782 323.715 541.922 580.443 397.810 237.781 206.186 344.759 774.179 1384.629 1465.003 935.455 105592.023 117921.164 49821.711 5696.613 999.424 195.639 45.801 13.047 7.139 11.186 20.510 27.198 24.715 15.699 7.396 2.637 0.544 0.036 0.893 3.866 9.525 14.739 15.848 10.700 5.387 3.028 5.482 22.414 94.321 387.998 1223.779 2508.633 3276.149 2516.818 1301.281 1081.528 1914.669 5024.486 12871.607 13947.676 7114.919 101435.320 103397.367 9239.310 1753.621 486.698 147.893 48.134 14.727 5.858 4.949 6.175 6.748 5.963 3.856 1.834 0.517 -0.218 -0.542 -0.556 -0.196 0.460 1.030 1.071 0.680 0.286 1.046 6.540 34.556 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2676.151 478.522 148.140 379.870 1625.753 5209.406 8347.562 7610.671 4207.825 2317.906 2827.609 3434.019 2144.991 734.792 173.264 316.064 1597.569 8158.772 21193.801 19410.113 6470.718 1354.279 507.270 652.065 794.241 596.195 238.838 73.264 26.829 33.076 110.412 466.679 2059.955 7918.293 14681.582 8822.141 2525.876 623.230 1498.020 29785.928 100601.922 67530.859 2919.022 432.070 1667.761 12586.432 73178.406 101290.961 61817.520 10792.358 2253.810 1188.654 1177.131 793.133 292.296 89.840 695.616 6374.712 54155.062 100208.586 100497.969 37666.809 5296.904 3083.616 8308.804 12487.795 7498.724 1974.432 373.452 74.563 47.756 188.853 1177.296 8525.694 65077.621 109190.484 95495.320 13956.149 1843.639 3293.608 101722.680 103999.242 103684.336 8968.372 1153.663 5683.228 89238.820 100259.812 100488.922 100747.703 54721.219 3766.119 604.816 317.612 197.490 88.012 34.143 1049.336 11489.062 100300.180 101518.625 106433.609 101758.508 19280.594 24958.721 100727.719 100123.078 100022.500 17684.029 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102535.938 104821.781 113277.188 30408.512 20595.996 109345.273 200231.938 200068.609 123229.141 100005.250 25380.381 1976.886 204.799 60.595 197.140 1067.076 4809.960 13478.764 16084.010 11505.392 6370.030 2018.874 466.999 102.321 26.922 9.576 3.240 0.574 -0.388 -0.517 0.320 4.600 26.016 169.117 1401.662 16242.623 100128.031 100600.617 106524.680 160371.516 108150.844 109601.422 111489.023 105567.445 9795.903 4408.941 11162.503 25643.340 33612.762 16755.836 100004.180 17683.766 1473.397 167.543 34.589 47.254 160.560 504.947 1150.906 2000.333 2500.359 1972.338 770.429 228.450 62.792 22.683 10.005 4.059 0.848 -0.358 -0.652 -0.255 2.018 13.305 78.881 525.910 3650.017 21210.857 54334.969 42151.203 22917.574 78811.234 144974.219 114329.312 28250.523 5241.693 1388.247 1261.356 2010.417 2295.438 1380.291 27825.201 4602.248 594.177 92.111 18.163 13.675 34.176 87.912 199.674 379.060 503.950 423.625 211.306 78.951 32.713 16.736 9.165 3.755 0.792 -0.367 -0.724 -0.589 0.532 5.527 28.305 139.723 601.782 2004.718 3745.261 3680.329 4732.657 21060.844 78210.359 96659.828 39154.246 11874.201 2667.115 599.037 290.166 268.085 236.843 2667.936 780.069 165.873 35.967 8.600 6.019 12.970 30.881 64.317 107.475 126.128 104.814 61.925 29.668 15.880 10.534 6.055 2.795 0.740 -0.257 -0.652 -0.724 -0.306 1.515 8.110 31.933 100.431 239.779 387.229 574.853 1944.473 10703.355 42461.453 131086.406 115610.539 105469.039 22866.191 2111.425 268.777 191.460 610.660 308.030 123.085 40.206 11.802 5.449 9.109 27.107 77.108 184.391 313.087 313.235 194.455 84.667 30.523 12.216 6.796 4.490 3.154 1.889 0.671 -0.127 -0.556 -0.589 -0.077 1.720 6.843 18.079 38.497 69.939 176.558 732.380 4403.682 49198.172 108503.695 122944.195 139222.516 106035.055 6502.952 496.983 349.317 1959.506 41.481 22.474 10.271 5.445 8.431 29.306 122.203 475.435 1774.218 3699.865 3972.682 1854.896 494.189 112.413 26.313 10.005 9.015 9.874 8.176 4.836 1.873 0.277 -0.288 -0.360 0.006 1.027 3.385 7.927 19.240 64.083 340.188 3042.254 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20.890 52.645 135.641 271.781 376.748 314.917 205.711 128.345 84.091 45.621 132.405 64.537 247.237 2192.969 25568.531 190209.984 200771.703 202573.812 117477.125 14439.244 4126.690 1448.703 399.174 116.052 66.657 72.363 83.198 81.768 84.192 199.551 1066.512 6507.493 26145.602 36254.020 19002.248 5395.039 1115.155 197.035 39.189 16.479 20.474 28.852 38.923 55.663 84.789 121.518 164.648 231.051 278.968 217.098 115.884 266.305 89.510 304.828 3097.502 43441.359 172733.812 200228.203 200584.750 127203.953 14573.272 1583.734 347.949 101.848 49.219 51.824 64.582 61.469 49.066 55.062 188.081 1192.826 7122.003 33165.016 99286.758 114818.891 58958.559 6954.507 688.788 93.628 39.839 53.976 74.196 80.133 82.216 98.776 168.782 328.762 551.499 698.638 524.259 249.908 632.600 117.043 242.017 2128.221 27628.365 113538.188 139101.203 129062.758 106750.773 9181.945 897.347 143.228 41.510 32.665 51.778 70.448 66.163 48.002 46.124 134.958 795.270 5613.986 71308.438 111421.961 105856.664 101369.477 45612.426 2188.276 194.750 82.917 135.328 205.235 252.653 297.937 348.987 621.730 1337.286 1972.727 1690.923 966.654 390.714 1235.364 146.026 132.832 824.697 6301.861 42143.949 103364.375 91668.297 20316.674 2717.976 369.123 63.364 20.923 25.838 49.661 73.909 76.773 67.549 64.616 107.530 477.435 4870.256 101705.539 101974.680 101186.508 100399.492 100105.570 3269.221 256.133 139.075 287.930 574.786 1060.191 1666.300 1724.338 3086.080 8455.525 12840.429 7423.974 2287.877 574.354 1391.465 141.757 68.186 223.435 1048.329 3836.128 7212.400 6130.514 2263.322 534.086 112.601 25.193 11.191 17.719 38.730 70.670 112.970 175.425 212.188 196.109 322.101 2687.307 56344.793 100313.547 100218.992 100102.578 40867.297 1992.158 204.781 186.470 517.048 1630.196 5713.280 10823.431 10200.020 11779.520 45239.070 80721.742 37087.172 6554.129 943.679 797.677 114.894 72.654 116.383 226.197 420.226 615.204 532.599 287.441 113.146 39.054 14.574 8.178 13.052 34.167 99.181 282.987 675.273 960.680 769.278 438.036 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101847.094 12148.450 274.794 189.775 513.503 624.519 263.442 134.513 129.510 119.621 94.851 72.268 46.259 23.929 15.188 40.174 292.114 3121.876 40537.727 100103.344 100186.484 100231.703 54275.305 4044.071 493.771 267.889 424.880 555.818 381.375 219.896 409.347 1799.361 10693.215 108090.461 107367.906 104178.844 113473.930 200250.078 133642.328 101766.000 100376.320 100226.891 7011.979 140.488 517.582 2284.526 2839.192 869.187 199.927 116.233 169.431 303.263 378.313 271.669 129.786 49.941 64.253 465.732 5898.752 100181.547 100669.477 101757.633 102534.359 101644.031 8806.817 877.961 520.637 1746.552 4169.423 3061.685 1085.888 637.245 1759.670 11165.909 106996.883 160215.344 125902.523 107928.359 134267.391 116305.188 101072.930 100136.844 21195.740 1993.518 147.791 712.556 3035.247 3859.530 1484.244 502.302 387.088 966.799 2497.671 3638.398 2472.876 834.439 204.079 89.709 403.464 4737.108 81302.594 105902.367 127904.359 149190.984 125552.641 12124.456 2055.419 2602.511 13521.232 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2126.672 400.919 93.780 147.388 916.148 6427.774 45572.180 136979.094 121691.828 108975.289 59760.180 102905.930 105828.438 117311.086 105647.914 102634.117 88628.852 105220.500 101134.688 104033.258 56840.527 29116.094 13397.815 3423.525 778.981 226.455 108.775 65.005 30.750 12.023 2670.802 17465.801 132243.844 165665.109 129527.312 59706.477 6794.686 4028.900 12630.706 21191.824 11428.450 2879.110 486.016 91.656 78.216 391.280 2909.055 28963.430 101740.844 102495.633 119876.672 125658.586 102956.234 105146.844 153253.312 130986.430 106840.523 153244.500 104403.562 100750.734 101385.234 103700.281 15095.855 3852.498 1158.727 271.642 67.212 23.415 10.719 5.233 2.365 13890.563 79303.352 107015.641 109155.297 105474.758 102472.852 27026.303 3934.510 6624.296 10536.250 6362.396 1703.251 349.556 69.281 43.193 187.864 1245.485 8987.148 49402.422 100731.914 89855.141 109235.930 104290.438 105302.188 112975.180 116781.203 52251.520 111551.773 101732.211 100610.273 100693.992 100883.250 11429.030 1321.985 330.908 85.661 22.719 6.507 1.978 0.636 0.831 110167.391 181032.906 112140.281 102399.656 101340.562 101176.500 50082.680 3122.264 1992.874 2520.250 1591.074 593.294 145.324 34.823 20.693 69.530 361.163 1737.652 5581.304 10590.604 32104.262 115222.141 187182.859 200416.531 131403.656 47356.445 8696.600 38700.051 101263.555 102077.617 102562.352 67361.734 5173.473 637.435 128.113 33.177 8.789 1.912 0.139 -0.045 1.203 259.627 312.715 263.862 182.975 112.124 58.793 24.905 7.973 1.789 -0.207 -0.509 0.053 1.757 6.738 28.247 162.437 1120.281 8893.912 49207.496 98997.750 50089.848 10841.808 3502.272 1639.102 804.173 551.327 327.006 130.470 40.811 25.253 72.773 316.702 1283.897 3645.743 4640.906 2803.765 1206.030 863.608 714.678 379.998 130.400 2426.465 2911.266 1938.774 869.825 370.780 155.396 55.004 16.772 3.762 0.118 -0.737 -0.694 0.057 2.941 15.185 71.542 370.108 1761.778 6037.625 10128.773 6834.836 2803.220 1073.802 397.994 154.686 75.664 41.161 20.286 12.645 22.705 81.567 346.216 1387.017 3948.824 5450.507 3284.379 1378.626 1091.389 932.785 461.829 156.381 31250.594 42370.840 19010.840 5076.593 1342.653 417.154 123.554 31.020 6.552 0.706 -0.629 -0.747 -0.140 2.140 10.072 37.922 129.380 396.326 948.314 1589.120 1994.985 1686.235 836.711 278.785 81.947 24.629 9.303 5.283 7.714 20.972 65.270 236.153 804.395 1997.995 2710.038 1713.232 867.675 763.247 662.530 356.011 123.465 104738.500 121793.586 143454.234 34949.246 5482.767 1215.058 271.778 53.790 9.634 1.273 -0.390 -0.483 0.304 3.134 13.151 44.860 126.992 278.785 482.510 756.561 1082.687 980.231 549.899 197.222 55.329 14.110 4.442 3.095 6.202 16.220 42.420 111.281 294.558 574.373 706.531 520.001 350.824 311.592 269.684 159.613 62.373 120517.406 200232.141 200233.391 134125.672 18684.217 2649.273 494.870 70.435 11.177 1.757 0.251 0.316 1.388 5.489 21.745 79.055 247.118 579.194 836.186 771.802 631.904 468.641 251.053 98.133 30.834 10.295 5.512 5.055 6.531 11.368 22.427 45.926 84.314 142.521 159.362 133.597 103.008 96.233 83.422 51.737 24.556 136260.672 200289.000 200179.219 121527.695 28949.441 2829.667 409.797 62.165 10.356 2.889 2.322 2.742 4.015 9.447 34.368 139.971 556.643 1645.321 2771.810 2197.616 920.394 310.638 114.212 45.001 20.159 18.212 21.908 22.811 18.790 13.767 13.597 17.406 25.084 33.198 35.542 31.761 28.071 26.673 24.035 17.873 12.239 81442.172 198952.078 133668.031 105533.805 12131.865 1315.780 197.329 34.446 9.451 7.374 9.262 11.252 13.556 19.968 55.146 265.990 1743.735 8990.919 22762.201 16981.396 3743.037 618.340 107.729 35.425 42.648 91.581 154.329 163.912 114.671 52.511 21.534 10.604 8.565 8.962 9.623 9.865 10.421 12.117 15.701 22.622 30.054 8433.984 18484.076 24855.820 12184.855 2455.919 420.338 76.679 22.455 17.238 23.484 33.704 47.054 71.142 102.356 130.606 488.639 4671.323 45552.324 100272.320 97257.570 13730.082 1260.956 157.405 69.432 201.071 634.065 1367.852 1581.794 894.156 307.737 77.475 19.758 7.936 6.992 9.038 12.093 16.671 26.567 53.660 120.062 231.504 1172.630 1761.576 1933.873 1135.459 392.574 105.627 38.354 35.477 56.423 86.939 139.080 242.503 667.128 1805.149 1224.295 727.667 5049.866 56150.598 100085.977 100068.297 16549.793 1445.377 174.252 183.149 961.432 4983.313 16181.718 19335.654 8144.439 1706.786 292.637 54.584 20.673 25.328 40.375 52.225 68.767 117.251 300.676 1021.148 2704.876 262.982 291.465 261.377 168.482 82.545 43.598 53.214 107.143 211.820 368.802 737.192 1537.740 7610.752 51040.008 25830.037 2416.509 2272.413 15021.302 45363.207 27092.449 5451.045 725.266 148.102 437.394 3633.442 33522.570 100011.656 100021.266 65886.742 7518.930 857.959 135.511 78.417 158.704 309.235 378.784 378.446 586.679 1789.088 10899.238 59861.137 93.115 104.456 91.822 62.632 40.165 47.599 124.626 344.263 744.841 1557.263 4457.626 11557.754 35272.414 103171.297 100659.789 5990.646 701.133 1986.082 3843.656 2977.292 968.652 209.594 111.598 685.460 7496.920 98626.250 100061.102 100139.133 100202.672 17865.828 1592.833 270.411 359.887 1351.683 3518.065 4362.918 2749.537 3295.321 10394.849 102931.727 101087.578 55.337 62.180 56.307 40.641 34.171 72.529 248.160 880.247 2450.883 7127.941 25451.039 71419.164 75521.719 82289.680 35334.547 2615.859 248.463 241.137 371.055 299.157 142.998 53.114 82.601 598.158 6372.275 72839.742 100313.555 100910.594 101612.297 14991.567 1951.859 577.806 1751.802 14468.012 66657.453 78324.055 27522.572 17605.938 47127.172 119474.719 105153.977 43.389 44.466 35.760 27.442 30.642 89.229 384.690 1841.984 10069.090 64357.164 129765.594 200361.359 121911.578 28416.434 4451.639 607.155 90.791 39.641 41.074 35.338 21.742 15.463 47.099 297.402 2342.343 16462.240 74273.000 95507.812 44357.941 15035.910 4211.177 1446.054 6286.698 132650.516 200231.172 190467.156 109622.977 59017.719 115844.680 166132.328 112819.898 42.783 37.427 27.605 19.871 25.482 88.159 474.282 3734.366 55430.863 103014.719 114059.680 148049.531 147950.062 21829.379 2369.341 302.986 47.136 11.244 6.371 4.857 3.606 5.345 22.209 117.634 615.291 2822.064 10761.198 38767.020 87419.562 64744.230 15797.586 3147.015 8506.185 189967.719 200296.578 200959.141 109901.656 64778.406 106258.453 149010.172 112902.953 60.273 58.976 46.282 29.406 26.427 75.885 497.470 5670.634 100519.836 100998.656 102856.711 106678.086 106073.422 23401.311 1659.575 195.903 29.925 5.312 1.113 0.365 0.379 2.035 10.490 49.436 251.006 1424.693 9441.810 71462.508 197506.828 200223.781 50500.711 6380.342 4585.258 46854.508 129544.992 109839.438 103678.656 21234.734 27172.840 25396.070 41731.148 172.869 230.178 197.618 103.367 49.982 61.170 364.133 4008.638 89169.336 100228.484 100422.492 100745.555 100676.266 15150.959 1062.496 122.160 18.357 2.826 0.054 -0.439 -0.332 0.708 6.056 36.274 245.580 1892.293 14091.478 130253.438 173206.766 154200.906 112601.891 15830.545 2169.140 5786.903 20564.195 26824.752 11039.009 3945.573 3809.328 3490.858 3048.113 854.904 1384.262 1114.276 490.644 152.525 63.418 182.394 1390.389 14850.189 100048.852 100070.477 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89505.133 38376.234 6270.607 811.028 115.487 18.331 3.145 0.172 -0.496 -0.659 -0.563 0.019 1.417 5.401 23.972 164.281 1643.702 -0.528 -0.554 -0.453 0.448 6.534 52.254 466.529 5487.531 69946.133 102756.844 125658.953 128182.172 105824.352 105785.344 19598.848 2551.917 542.851 519.513 1005.805 1491.859 1800.172 6309.456 75941.391 118232.883 111996.219 103871.141 53863.113 3008.876 254.516 33.288 7.777 4.231 2.932 1.618 0.420 0.013 0.973 6.129 35.669 285.158 3528.521 -0.540 -0.561 -0.435 0.552 7.048 55.988 541.240 6582.468 87537.828 111500.531 200335.359 138619.906 109209.852 111627.719 106310.070 7664.470 1250.971 1440.774 2343.064 2441.675 2285.435 9825.952 107247.344 111839.727 107715.984 102761.625 100775.820 6213.231 391.684 53.484 30.369 35.551 30.729 18.955 7.437 2.569 2.018 8.223 44.229 311.998 3724.598 -0.545 -0.514 -0.316 0.638 5.674 38.243 312.930 2840.339 23280.873 108000.703 162735.391 112703.203 106353.281 108441.773 105974.797 13167.969 3591.010 8375.041 10225.131 5593.341 2360.659 6845.180 102354.258 103566.438 105964.148 114407.938 106050.109 5778.337 395.490 123.873 247.989 397.596 345.076 163.238 53.150 14.877 6.564 11.481 45.215 252.745 1863.473 -0.442 -0.227 0.357 1.956 6.763 24.890 115.752 665.070 3582.705 21361.150 105173.203 102546.250 103736.023 109485.250 112883.719 15931.696 11188.821 43821.715 59451.609 20746.906 3940.966 2633.285 26914.393 102368.883 177909.656 200244.734 123903.898 6272.655 440.661 745.607 3243.316 7797.685 6515.144 1983.727 360.558 68.781 24.053 25.376 57.231 188.529 797.114 0.043 0.975 3.403 9.340 24.468 50.183 92.936 202.862 696.287 4474.698 49702.395 101326.133 106776.961 131070.555 88042.203 31644.154 19675.631 82010.820 103893.773 61388.520 23875.457 2821.967 2809.914 13031.142 117969.930 110323.953 102266.883 8653.176 754.236 5972.589 77721.391 100060.383 100115.234 27215.504 2245.966 276.210 88.710 91.471 177.263 342.248 598.203 1.867 5.677 15.894 45.601 143.606 356.032 566.693 560.295 438.231 886.302 4273.867 16420.910 33107.625 62408.426 102909.117 46609.715 15049.114 30883.682 77569.375 113561.367 102290.891 15696.941 765.120 1544.540 18251.938 100610.906 38599.230 2078.649 1543.464 36835.078 100123.258 100425.797 101032.953 101383.555 10293.495 934.872 313.226 415.635 1105.919 2390.703 2780.467 8.744 25.085 68.568 221.992 936.720 3658.759 7512.449 6392.088 2576.857 853.598 1107.204 4447.636 19715.844 55431.352 62558.949 26623.432 6889.969 6000.412 43584.969 102461.500 100671.312 15555.793 779.772 599.113 1084.767 1916.125 1126.205 352.317 2020.402 62567.770 100639.852 103365.961 113591.984 121194.102 24223.336 3571.214 1114.371 1972.854 9036.080 30657.715 33860.570 src/autodock/Tests/1pgp_1_4_50.dpf0000666000017400001520000000541611705654127015062 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map include_1_4_interactions 50 # include scaled 1_4_interactions move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_rigid.d.map0000666000017400001520000144777011566761567015551 0ustar mpmglGRID_PARAMETER_FILE 1pgp_rigid.gpf GRID_DATA_FILE 1pgp_rigid.maps.fld MACROMOLECULE 1pgp_rigid.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 23.429 29.822 39.602 1.347 1.364 1.377 1.379 1.382 1.389 1.384 1.382 1.379 1.352 1.337 1.336 1.321 1.298 1.283 1.268 1.261 1.241 1.235 1.237 1.212 1.180 1.177 1.174 1.167 1.147 1.140 1.123 1.112 1.095 1.077 1.047 1.015 1.002 0.969 0.945 0.932 0.911 0.864 0.823 0.788 1.353 1.371 1.377 1.376 1.378 1.375 1.363 1.358 1.368 1.355 1.332 1.325 1.315 1.305 1.284 1.263 1.255 1.239 1.237 1.229 1.198 1.182 1.172 1.169 1.158 1.157 1.140 1.133 1.118 1.108 1.081 1.054 1.033 1.018 0.993 0.984 0.961 0.939 0.895 0.867 0.835 1.354 1.359 1.376 1.374 1.368 1.376 1.357 1.346 1.350 1.348 1.333 1.321 1.302 1.289 1.281 1.261 1.242 1.229 1.228 1.197 1.185 1.180 1.180 1.172 1.169 1.166 1.144 1.134 1.126 1.120 1.094 1.078 1.057 1.054 1.047 1.026 1.003 0.971 0.934 0.911 0.879 1.352 1.358 1.371 1.373 1.370 1.370 1.360 1.343 1.335 1.341 1.320 1.311 1.298 1.279 1.279 1.272 1.243 1.232 1.223 1.176 1.178 1.180 1.178 1.176 1.177 1.159 1.148 1.150 1.139 1.137 1.122 1.109 1.089 1.079 1.060 1.053 1.031 1.010 0.979 0.952 0.921 1.347 1.351 1.358 1.367 1.371 1.372 1.357 1.335 1.337 1.336 1.306 1.306 1.297 1.285 1.279 1.257 1.243 1.223 1.199 1.180 1.178 1.176 1.179 1.178 1.182 1.174 1.165 1.166 1.156 1.142 1.144 1.128 1.110 1.098 1.092 1.083 1.073 1.037 1.021 0.997 0.958 1.343 1.344 1.358 1.357 1.356 1.357 1.344 1.335 1.324 1.318 1.317 1.310 1.302 1.282 1.278 1.264 1.244 1.220 1.201 1.187 1.188 1.172 1.181 1.180 1.190 1.176 1.175 1.176 1.145 1.157 1.152 1.140 1.134 1.123 1.115 1.113 1.097 1.071 1.054 1.027 0.996 1.348 1.359 1.354 1.367 1.365 1.363 1.343 1.332 1.320 1.311 1.306 1.306 1.294 1.284 1.271 1.270 1.251 1.228 1.207 1.210 1.199 1.186 1.185 1.193 1.189 1.185 1.180 1.174 1.166 1.163 1.160 1.151 1.146 1.148 1.147 1.140 1.127 1.113 1.085 1.068 1.044 1.345 1.357 1.358 1.369 1.364 1.361 1.347 1.346 1.330 1.315 1.308 1.302 1.300 1.290 1.272 1.253 1.239 1.228 1.223 1.219 1.202 1.210 1.207 1.208 1.199 1.206 1.192 1.188 1.188 1.180 1.177 1.169 1.168 1.172 1.166 1.159 1.150 1.137 1.125 1.103 1.069 1.340 1.352 1.354 1.351 1.345 1.349 1.348 1.338 1.332 1.322 1.305 1.292 1.301 1.289 1.284 1.261 1.256 1.228 1.224 1.218 1.217 1.212 1.211 1.222 1.214 1.212 1.197 1.204 1.209 1.189 1.194 1.207 1.185 1.180 1.190 1.180 1.171 1.170 1.157 1.131 1.094 1.360 1.362 1.367 1.366 1.347 1.346 1.325 1.338 1.332 1.320 1.307 1.292 1.293 1.312 1.281 1.260 1.253 1.231 1.220 1.214 1.214 1.216 1.223 1.221 1.218 1.214 1.211 1.218 1.211 1.217 1.199 1.216 1.203 1.206 1.208 1.209 1.208 1.201 1.179 1.157 1.136 1.351 1.354 1.358 1.361 1.362 1.353 1.338 1.330 1.321 1.326 1.304 1.302 1.302 1.300 1.289 1.265 1.249 1.228 1.226 1.226 1.215 1.208 1.216 1.216 1.214 1.218 1.226 1.228 1.233 1.227 1.221 1.225 1.221 1.235 1.238 1.241 1.230 1.226 1.206 1.200 1.179 1.356 1.353 1.350 1.353 1.344 1.335 1.322 1.340 1.326 1.303 1.304 1.296 1.294 1.297 1.274 1.263 1.259 1.242 1.220 1.228 1.209 1.207 1.210 1.203 1.214 1.212 1.219 1.235 1.233 1.237 1.231 1.241 1.227 1.247 1.253 1.260 1.259 1.255 1.236 1.234 1.227 1.349 1.360 1.360 1.353 1.346 1.320 1.308 1.317 1.323 1.308 1.297 1.292 1.286 1.282 1.274 1.270 1.242 1.239 1.221 1.210 1.213 1.207 1.210 1.213 1.216 1.221 1.232 1.236 1.230 1.240 1.245 1.243 1.239 1.261 1.272 1.280 1.271 1.275 1.263 1.250 1.255 1.338 1.340 1.357 1.362 1.343 1.325 1.315 1.308 1.315 1.312 1.297 1.292 1.286 1.283 1.273 1.255 1.242 1.236 1.227 1.212 1.210 1.210 1.203 1.214 1.229 1.238 1.239 1.240 1.245 1.247 1.243 1.249 1.256 1.276 1.275 1.297 1.289 1.286 1.287 1.287 1.277 1.343 1.347 1.337 1.335 1.340 1.337 1.328 1.314 1.313 1.301 1.294 1.301 1.296 1.279 1.270 1.259 1.244 1.231 1.219 1.211 1.203 1.189 1.200 1.205 1.219 1.231 1.241 1.252 1.253 1.264 1.237 1.262 1.269 1.276 1.298 1.313 1.311 1.315 1.318 1.327 1.315 1.348 1.320 1.331 1.337 1.333 1.327 1.332 1.319 1.302 1.307 1.293 1.293 1.297 1.279 1.272 1.269 1.255 1.226 1.223 1.218 1.206 1.199 1.187 1.205 1.220 1.236 1.243 1.252 1.254 1.261 1.259 1.271 1.270 1.296 1.300 1.322 1.325 1.322 1.335 1.338 1.329 1.337 1.332 1.323 1.328 1.333 1.323 1.334 1.322 1.307 1.310 1.295 1.297 1.294 1.282 1.288 1.276 1.263 1.231 1.229 1.230 1.209 1.208 1.209 1.215 1.225 1.244 1.238 1.251 1.264 1.253 1.264 1.269 1.284 1.303 1.316 1.335 1.338 1.339 1.349 1.347 1.355 1.329 1.339 1.334 1.324 1.325 1.332 1.329 1.329 1.313 1.301 1.303 1.296 1.303 1.296 1.295 1.280 1.253 1.238 1.237 1.234 1.236 1.212 1.219 1.236 1.252 1.259 1.261 1.271 1.266 1.267 1.252 1.282 1.300 1.306 1.327 1.342 1.341 1.359 1.359 1.358 1.358 1.316 1.322 1.320 1.318 1.328 1.330 1.326 1.327 1.315 1.326 1.322 1.319 1.321 1.320 1.326 1.305 1.279 1.273 1.256 1.252 1.255 1.242 1.251 1.268 1.263 1.273 1.273 1.275 1.284 1.273 1.263 1.289 1.307 1.320 1.336 1.347 1.349 1.364 1.368 1.364 1.364 1.317 1.330 1.331 1.325 1.337 1.331 1.335 1.331 1.337 1.339 1.325 1.329 1.328 1.342 1.334 1.304 1.281 1.287 1.265 1.274 1.257 1.265 1.259 1.271 1.273 1.277 1.287 1.295 1.298 1.285 1.287 1.293 1.315 1.331 1.340 1.347 1.357 1.367 1.369 1.365 1.370 1.323 1.324 1.335 1.333 1.332 1.338 1.336 1.336 1.334 1.338 1.345 1.343 1.340 1.345 1.324 1.313 1.301 1.305 1.299 1.275 1.277 1.280 1.287 1.290 1.283 1.289 1.302 1.314 1.307 1.294 1.293 1.305 1.313 1.327 1.337 1.346 1.369 1.363 1.365 1.355 1.363 1.332 1.332 1.336 1.350 1.353 1.349 1.349 1.358 1.366 1.364 1.357 1.351 1.339 1.346 1.337 1.336 1.318 1.320 1.315 1.292 1.298 1.296 1.286 1.297 1.286 1.296 1.297 1.303 1.301 1.303 1.294 1.306 1.319 1.338 1.335 1.339 1.356 1.360 1.362 1.357 1.355 1.353 1.344 1.360 1.369 1.363 1.363 1.373 1.381 1.367 1.365 1.357 1.355 1.341 1.347 1.347 1.333 1.325 1.335 1.317 1.297 1.284 1.306 1.298 1.298 1.306 1.308 1.299 1.300 1.309 1.323 1.317 1.323 1.337 1.341 1.312 1.313 1.337 1.358 1.361 1.361 1.349 1.369 1.375 1.371 1.386 1.367 1.369 1.373 1.376 1.373 1.360 1.369 1.352 1.352 1.353 1.359 1.343 1.334 1.343 1.339 1.314 1.313 1.315 1.314 1.321 1.306 1.315 1.297 1.298 1.301 1.320 1.322 1.326 1.334 1.355 1.341 1.337 1.348 1.353 1.352 1.359 1.359 1.379 1.381 1.377 1.386 1.372 1.374 1.370 1.383 1.382 1.376 1.367 1.361 1.366 1.361 1.365 1.358 1.354 1.344 1.347 1.328 1.327 1.316 1.312 1.316 1.316 1.308 1.301 1.307 1.309 1.313 1.320 1.334 1.343 1.337 1.346 1.341 1.349 1.349 1.360 1.350 1.345 1.386 1.386 1.388 1.375 1.381 1.380 1.379 1.381 1.375 1.378 1.367 1.360 1.365 1.368 1.364 1.378 1.357 1.351 1.343 1.342 1.331 1.319 1.316 1.320 1.316 1.299 1.303 1.316 1.314 1.333 1.334 1.337 1.355 1.345 1.346 1.350 1.352 1.342 1.337 1.337 1.343 1.391 1.391 1.386 1.384 1.389 1.378 1.383 1.396 1.396 1.394 1.374 1.362 1.366 1.351 1.360 1.368 1.369 1.345 1.351 1.340 1.332 1.326 1.323 1.319 1.312 1.314 1.308 1.314 1.320 1.331 1.331 1.336 1.336 1.343 1.335 1.349 1.345 1.328 1.321 1.325 1.317 1.396 1.381 1.402 1.406 1.394 1.399 1.396 1.394 1.409 1.405 1.390 1.374 1.363 1.375 1.372 1.379 1.372 1.353 1.368 1.344 1.335 1.331 1.321 1.307 1.314 1.310 1.309 1.324 1.326 1.332 1.330 1.330 1.334 1.345 1.345 1.352 1.342 1.312 1.317 1.305 1.315 1.400 1.376 1.391 1.412 1.392 1.390 1.396 1.405 1.406 1.400 1.384 1.369 1.371 1.376 1.385 1.395 1.377 1.345 1.366 1.366 1.335 1.333 1.313 1.317 1.302 1.314 1.320 1.330 1.339 1.341 1.328 1.316 1.339 1.343 1.344 1.340 1.334 1.327 1.322 1.303 1.311 1.403 1.387 1.380 1.392 1.386 1.391 1.391 1.406 1.408 1.391 1.385 1.383 1.378 1.379 1.384 1.382 1.373 1.362 1.356 1.354 1.338 1.331 1.321 1.328 1.313 1.314 1.325 1.326 1.332 1.341 1.330 1.343 1.337 1.342 1.339 1.329 1.334 1.327 1.311 1.309 1.311 1.392 1.396 1.381 1.383 1.387 1.378 1.382 1.388 1.387 1.381 1.381 1.380 1.375 1.375 1.367 1.364 1.383 1.373 1.371 1.356 1.367 1.336 1.331 1.336 1.325 1.323 1.318 1.325 1.340 1.337 1.337 1.329 1.336 1.332 1.337 1.333 1.330 1.322 1.321 1.313 1.313 1.397 1.389 1.389 1.390 1.382 1.375 1.376 1.379 1.383 1.373 1.375 1.382 1.386 1.376 1.374 1.377 1.383 1.367 1.367 1.373 1.365 1.344 1.339 1.348 1.338 1.332 1.330 1.318 1.333 1.328 1.338 1.335 1.329 1.339 1.324 1.333 1.312 1.319 1.310 1.310 1.309 1.387 1.376 1.369 1.362 1.378 1.363 1.380 1.382 1.376 1.369 1.378 1.386 1.378 1.375 1.370 1.380 1.389 1.371 1.358 1.362 1.359 1.339 1.344 1.341 1.338 1.328 1.341 1.338 1.336 1.333 1.322 1.322 1.336 1.337 1.327 1.333 1.323 1.320 1.316 1.312 1.312 1.390 1.375 1.362 1.356 1.360 1.350 1.362 1.372 1.365 1.357 1.369 1.364 1.371 1.373 1.372 1.372 1.384 1.371 1.361 1.360 1.361 1.360 1.351 1.347 1.337 1.348 1.355 1.349 1.344 1.327 1.319 1.328 1.334 1.342 1.323 1.322 1.312 1.317 1.321 1.327 1.322 1.384 1.384 1.373 1.349 1.348 1.342 1.346 1.344 1.337 1.329 1.346 1.349 1.356 1.357 1.355 1.360 1.371 1.372 1.369 1.358 1.358 1.361 1.352 1.346 1.345 1.346 1.348 1.347 1.336 1.347 1.344 1.340 1.335 1.346 1.338 1.326 1.314 1.321 1.318 1.328 1.337 1.390 1.378 1.363 1.353 1.336 1.325 1.325 1.318 1.323 1.319 1.331 1.346 1.347 1.354 1.359 1.355 1.361 1.356 1.363 1.357 1.351 1.355 1.358 1.352 1.357 1.361 1.348 1.331 1.330 1.344 1.353 1.351 1.347 1.348 1.347 1.342 1.348 1.341 1.346 1.358 1.357 1.381 1.357 1.341 1.330 1.325 1.310 1.312 1.311 1.314 1.311 1.326 1.335 1.351 1.348 1.352 1.354 1.343 1.340 1.357 1.363 1.349 1.348 1.358 1.364 1.356 1.360 1.339 1.337 1.338 1.358 1.368 1.357 1.362 1.358 1.353 1.345 1.354 1.357 1.363 1.371 1.370 1.355 1.336 1.329 1.315 1.313 1.314 1.304 1.300 1.290 1.309 1.329 1.328 1.336 1.336 1.342 1.350 1.347 1.353 1.368 1.357 1.348 1.353 1.354 1.365 1.359 1.359 1.354 1.344 1.347 1.359 1.354 1.365 1.369 1.355 1.344 1.354 1.338 1.355 1.367 1.370 1.367 1.340 1.325 1.314 1.314 1.303 1.296 1.298 1.281 1.287 1.295 1.306 1.309 1.317 1.318 1.338 1.336 1.345 1.336 1.341 1.348 1.323 1.336 1.355 1.360 1.368 1.357 1.355 1.343 1.345 1.351 1.354 1.368 1.369 1.368 1.365 1.358 1.353 1.358 1.365 1.377 1.368 1.347 1.326 1.316 1.306 1.295 1.291 1.289 1.284 1.278 1.297 1.299 1.300 1.305 1.320 1.322 1.329 1.337 1.332 1.334 1.348 1.330 1.327 1.356 1.361 1.352 1.365 1.370 1.370 1.350 1.361 1.357 1.373 1.379 1.375 1.375 1.377 1.363 1.378 1.375 1.378 1.367 1.336 1.320 1.305 1.290 1.281 1.278 1.286 1.278 1.268 1.287 1.292 1.296 1.302 1.303 1.304 1.316 1.322 1.324 1.327 1.340 1.334 1.341 1.340 1.338 1.351 1.355 1.378 1.375 1.362 1.372 1.367 1.379 1.378 1.382 1.382 1.367 1.359 1.362 1.371 1.372 1.379 1.343 1.348 1.365 1.380 1.381 1.371 1.359 1.350 1.354 1.327 1.326 1.312 1.296 1.288 1.268 1.257 1.236 1.234 1.210 1.208 1.181 1.164 1.159 1.145 1.143 1.128 1.101 1.107 1.092 1.083 1.068 1.028 1.006 0.988 0.960 0.937 0.915 0.896 0.856 0.813 0.777 1.346 1.360 1.358 1.364 1.374 1.367 1.344 1.316 1.330 1.317 1.318 1.309 1.294 1.285 1.267 1.242 1.243 1.217 1.201 1.194 1.175 1.154 1.160 1.149 1.143 1.130 1.116 1.109 1.101 1.087 1.069 1.030 1.017 1.006 0.980 0.972 0.956 0.920 0.880 0.847 0.825 1.344 1.352 1.355 1.355 1.348 1.355 1.351 1.332 1.315 1.316 1.308 1.298 1.292 1.275 1.246 1.237 1.228 1.211 1.196 1.166 1.163 1.161 1.147 1.144 1.150 1.137 1.130 1.122 1.113 1.094 1.080 1.063 1.048 1.039 1.023 1.008 0.980 0.959 0.928 0.904 0.863 1.355 1.353 1.352 1.355 1.348 1.345 1.348 1.324 1.316 1.320 1.296 1.279 1.279 1.263 1.245 1.234 1.213 1.196 1.173 1.161 1.144 1.156 1.155 1.146 1.151 1.142 1.132 1.129 1.116 1.125 1.111 1.091 1.072 1.068 1.059 1.050 1.014 0.997 0.977 0.939 0.907 1.348 1.348 1.363 1.356 1.360 1.339 1.340 1.325 1.310 1.303 1.303 1.287 1.278 1.263 1.248 1.222 1.215 1.196 1.175 1.152 1.145 1.157 1.157 1.152 1.154 1.141 1.138 1.141 1.142 1.129 1.117 1.103 1.095 1.093 1.082 1.069 1.040 1.033 1.012 0.977 0.940 1.350 1.344 1.349 1.351 1.344 1.340 1.325 1.325 1.317 1.292 1.285 1.295 1.283 1.264 1.249 1.235 1.225 1.201 1.175 1.168 1.149 1.140 1.143 1.148 1.147 1.155 1.157 1.149 1.146 1.139 1.136 1.130 1.120 1.117 1.105 1.095 1.089 1.062 1.038 1.015 0.975 1.359 1.351 1.349 1.349 1.358 1.355 1.325 1.326 1.308 1.291 1.293 1.287 1.286 1.263 1.245 1.226 1.208 1.200 1.185 1.176 1.157 1.145 1.138 1.153 1.167 1.162 1.162 1.152 1.152 1.150 1.144 1.148 1.136 1.133 1.118 1.124 1.113 1.099 1.066 1.053 1.013 1.346 1.355 1.361 1.367 1.364 1.348 1.336 1.322 1.315 1.299 1.283 1.282 1.275 1.269 1.245 1.224 1.206 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1.167 1.156 1.139 1.127 1.108 1.099 1.075 1.064 1.066 1.048 1.040 1.034 1.025 1.026 1.004 1.000 0.988 0.959 0.941 0.931 0.919 0.899 0.892 0.864 0.847 0.810 0.785 0.753 1.292 1.292 1.289 1.269 1.263 1.275 1.258 1.246 1.222 1.208 1.194 1.192 1.182 1.154 1.153 1.136 1.122 1.091 1.091 1.067 1.059 1.054 1.046 1.053 1.035 1.030 1.022 1.020 1.012 0.998 0.976 0.954 0.955 0.938 0.925 0.924 0.907 0.885 0.854 0.827 0.797 1.289 1.286 1.289 1.284 1.258 1.263 1.251 1.248 1.235 1.214 1.193 1.191 1.183 1.171 1.139 1.132 1.100 1.075 1.065 1.056 1.050 1.053 1.050 1.038 1.029 1.029 1.029 1.030 1.017 1.013 0.995 0.982 0.982 0.968 0.963 0.958 0.941 0.919 0.899 0.868 0.832 1.290 1.293 1.299 1.292 1.281 1.259 1.251 1.249 1.230 1.207 1.197 1.187 1.179 1.164 1.126 1.110 1.106 1.076 1.055 1.054 1.053 1.043 1.037 1.027 1.029 1.029 1.037 1.032 1.028 1.016 1.022 1.005 0.995 1.007 0.995 0.981 0.967 0.953 0.929 0.897 0.867 1.311 1.303 1.301 1.300 1.282 1.264 1.243 1.249 1.230 1.219 1.202 1.184 1.164 1.152 1.119 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0.923 0.934 0.947 0.970 0.979 0.991 1.011 1.037 1.062 1.074 1.071 1.086 1.093 1.095 1.098 1.100 1.107 1.106 1.128 1.118 1.132 1.127 1.110 1.097 1.092 1.078 1.064 1.060 1.071 1.048 1.022 1.032 1.030 1.017 1.017 1.001 0.968 0.970 0.969 0.967 0.956 0.955 0.969 0.981 1.000 1.024 1.018 1.040 1.064 1.079 1.093 1.096 1.101 1.110 1.108 1.120 1.128 1.116 1.108 1.134 1.139 1.146 1.140 1.124 1.124 1.118 1.097 1.096 1.106 1.092 1.091 1.060 1.047 1.050 1.043 1.029 1.020 1.005 1.013 1.005 1.012 0.996 1.014 1.021 1.017 1.041 1.047 1.053 1.066 1.086 1.100 1.119 1.113 1.133 1.137 1.133 1.141 1.140 1.131 1.126 1.153 1.153 1.166 1.165 1.158 1.154 1.147 1.127 1.127 1.127 1.122 1.117 1.099 1.088 1.079 1.067 1.061 1.044 1.034 1.045 1.057 1.059 1.052 1.051 1.057 1.069 1.065 1.090 1.096 1.097 1.108 1.126 1.131 1.146 1.144 1.154 1.153 1.160 1.152 1.148 1.143 1.163 1.179 1.180 1.182 1.186 1.184 1.168 1.164 1.161 1.160 1.152 1.145 1.128 1.116 1.106 1.088 1.087 1.072 1.076 1.087 1.084 1.085 1.087 1.076 1.083 1.089 1.104 1.106 1.119 1.119 1.132 1.142 1.147 1.160 1.161 1.154 1.156 1.168 1.154 1.151 1.149 1.179 1.188 1.192 1.192 1.194 1.202 1.193 1.189 1.193 1.186 1.173 1.160 1.149 1.125 1.125 1.112 1.103 1.105 1.114 1.115 1.111 1.112 1.109 1.110 1.112 1.124 1.133 1.143 1.148 1.156 1.164 1.172 1.170 1.185 1.172 1.155 1.160 1.179 1.158 1.161 1.164 1.182 1.198 1.205 1.205 1.207 1.212 1.210 1.207 1.210 1.200 1.178 1.163 1.159 1.152 1.154 1.125 1.125 1.123 1.128 1.131 1.131 1.132 1.129 1.145 1.149 1.152 1.168 1.160 1.170 1.182 1.184 1.185 1.184 1.202 1.198 1.180 1.192 1.202 1.180 1.162 1.169 1.199 1.199 1.219 1.226 1.230 1.226 1.228 1.227 1.230 1.224 1.207 1.196 1.171 1.179 1.158 1.148 1.143 1.147 1.148 1.164 1.164 1.153 1.163 1.184 1.174 1.177 1.179 1.183 1.188 1.196 1.200 1.204 1.210 1.208 1.219 1.214 1.206 1.205 1.194 1.187 1.180 1.205 1.213 1.218 1.226 1.240 1.233 1.238 1.242 1.238 1.239 1.216 1.216 1.203 1.193 1.176 1.172 1.167 1.163 1.175 1.187 1.179 1.184 1.194 1.203 1.190 1.198 1.190 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1.411 1.417 1.404 1.414 1.419 1.398 1.398 1.394 1.382 1.373 1.359 1.348 1.340 1.337 1.317 1.006 0.979 0.951 0.904 0.859 0.813 0.746 0.712 0.644 0.600 0.568 0.531 0.485 0.434 0.414 0.396 0.370 0.361 0.344 0.327 0.317 0.304 0.305 0.293 0.292 0.292 0.291 0.289 0.292 0.299 0.291 0.291 0.282 0.278 0.272 0.263 0.253 0.238 0.216 0.203 0.186 1.008 0.968 0.928 0.881 0.847 0.790 0.729 0.692 0.626 0.584 0.542 0.505 0.473 0.440 0.400 0.378 0.351 0.346 0.330 0.303 0.299 0.296 0.279 0.277 0.270 0.274 0.277 0.278 0.284 0.286 0.280 0.284 0.283 0.277 0.274 0.267 0.255 0.242 0.234 0.213 0.198 1.014 0.968 0.918 0.873 0.823 0.770 0.713 0.671 0.616 0.570 0.529 0.487 0.463 0.432 0.393 0.354 0.336 0.321 0.298 0.283 0.272 0.271 0.262 0.263 0.268 0.272 0.280 0.284 0.287 0.281 0.286 0.289 0.291 0.281 0.277 0.270 0.263 0.254 0.239 0.227 0.210 1.024 0.975 0.917 0.878 0.819 0.776 0.717 0.665 0.607 0.557 0.512 0.471 0.443 0.399 0.372 0.349 0.315 0.297 0.269 0.252 0.265 0.261 0.255 0.263 0.268 0.273 0.280 0.281 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0.921 0.888 0.812 0.827 0.857 0.854 0.869 0.881 0.901 0.916 0.927 0.943 0.970 1.000 1.014 1.032 1.070 1.094 1.107 1.139 1.147 1.152 1.159 1.172 1.183 1.181 1.199 1.193 1.223 1.222 1.212 1.205 1.189 1.165 1.140 1.117 1.097 1.066 1.047 1.016 0.983 0.948 0.919 0.804 0.820 0.845 0.855 0.864 0.895 0.908 0.930 0.950 0.965 1.002 1.029 1.054 1.080 1.096 1.125 1.152 1.176 1.190 1.193 1.201 1.220 1.226 1.229 1.232 1.243 1.254 1.246 1.241 1.247 1.237 1.206 1.190 1.151 1.133 1.116 1.089 1.043 1.010 0.983 0.955 0.794 0.819 0.842 0.853 0.868 0.905 0.923 0.940 0.965 0.998 1.027 1.047 1.084 1.115 1.133 1.161 1.181 1.211 1.223 1.229 1.255 1.257 1.268 1.259 1.266 1.275 1.283 1.275 1.274 1.264 1.258 1.234 1.216 1.181 1.162 1.139 1.118 1.073 1.032 1.010 0.984 0.803 0.824 0.847 0.868 0.893 0.911 0.937 0.969 0.987 1.023 1.042 1.073 1.107 1.131 1.156 1.197 1.223 1.237 1.259 1.288 1.290 1.299 1.300 1.302 1.304 1.304 1.307 1.307 1.297 1.295 1.284 1.262 1.230 1.213 1.181 1.160 1.131 1.095 1.064 1.042 1.013 0.795 0.823 0.842 0.876 0.894 0.921 0.952 0.986 0.993 1.041 1.072 1.115 1.123 1.159 1.187 1.233 1.257 1.273 1.299 1.315 1.319 1.329 1.354 1.342 1.340 1.332 1.340 1.331 1.324 1.320 1.302 1.264 1.259 1.246 1.220 1.198 1.167 1.127 1.100 1.074 1.060 0.802 0.837 0.854 0.888 0.923 0.946 0.970 0.992 1.024 1.056 1.095 1.132 1.171 1.197 1.222 1.259 1.291 1.309 1.325 1.330 1.345 1.361 1.377 1.376 1.377 1.365 1.364 1.360 1.352 1.356 1.342 1.320 1.297 1.273 1.245 1.218 1.178 1.162 1.139 1.116 1.080 0.800 0.830 0.849 0.887 0.926 0.958 0.974 0.996 1.042 1.069 1.101 1.146 1.190 1.238 1.256 1.288 1.307 1.332 1.349 1.371 1.390 1.406 1.409 1.411 1.403 1.409 1.387 1.387 1.390 1.392 1.366 1.351 1.328 1.300 1.274 1.248 1.209 1.189 1.169 1.152 1.128 0.805 0.828 0.862 0.891 0.942 0.960 0.989 1.008 1.057 1.085 1.117 1.161 1.212 1.249 1.290 1.310 1.346 1.363 1.383 1.396 1.402 1.426 1.425 1.436 1.427 1.424 1.415 1.413 1.414 1.412 1.386 1.372 1.353 1.327 1.306 1.268 1.242 1.226 1.198 1.199 1.172 0.811 0.846 0.875 0.899 0.938 0.968 0.995 1.020 1.070 1.117 1.148 1.181 1.228 1.268 1.302 1.328 1.348 1.394 1.406 1.417 1.422 1.436 1.448 1.454 1.450 1.433 1.433 1.437 1.430 1.424 1.405 1.395 1.371 1.364 1.335 1.298 1.285 1.266 1.238 1.219 1.199 0.806 0.839 0.879 0.920 0.954 0.975 1.012 1.056 1.103 1.143 1.157 1.189 1.239 1.272 1.319 1.355 1.379 1.402 1.432 1.428 1.440 1.450 1.465 1.467 1.466 1.458 1.453 1.449 1.447 1.436 1.424 1.422 1.399 1.383 1.340 1.322 1.313 1.278 1.260 1.248 1.235 0.816 0.857 0.882 0.930 0.962 1.000 1.042 1.085 1.122 1.155 1.180 1.220 1.246 1.284 1.331 1.362 1.382 1.413 1.437 1.446 1.455 1.464 1.463 1.470 1.472 1.474 1.472 1.474 1.474 1.460 1.447 1.428 1.420 1.383 1.352 1.330 1.324 1.312 1.293 1.268 1.257 0.822 0.865 0.892 0.931 0.977 1.021 1.066 1.100 1.141 1.165 1.202 1.234 1.264 1.303 1.348 1.377 1.398 1.406 1.434 1.452 1.456 1.464 1.466 1.472 1.480 1.487 1.474 1.475 1.472 1.473 1.469 1.447 1.416 1.401 1.371 1.355 1.344 1.333 1.307 1.295 1.286 0.826 0.865 0.908 0.938 0.990 1.039 1.087 1.122 1.155 1.186 1.207 1.261 1.293 1.325 1.352 1.372 1.399 1.415 1.429 1.435 1.445 1.448 1.474 1.465 1.477 1.492 1.480 1.478 1.487 1.477 1.474 1.443 1.437 1.422 1.391 1.368 1.370 1.364 1.351 1.327 1.314 0.829 0.882 0.926 0.957 1.020 1.078 1.114 1.130 1.165 1.203 1.240 1.268 1.305 1.332 1.361 1.379 1.411 1.421 1.432 1.443 1.460 1.455 1.460 1.471 1.477 1.494 1.485 1.495 1.493 1.494 1.465 1.452 1.447 1.433 1.405 1.387 1.394 1.380 1.373 1.356 1.343 1.088 1.056 1.019 0.965 0.917 0.866 0.807 0.727 0.674 0.618 0.564 0.528 0.490 0.437 0.404 0.376 0.348 0.322 0.313 0.277 0.261 0.252 0.233 0.230 0.228 0.232 0.233 0.239 0.241 0.237 0.235 0.235 0.233 0.229 0.218 0.211 0.202 0.193 0.175 0.160 0.149 1.087 1.048 1.006 0.952 0.900 0.847 0.785 0.711 0.654 0.604 0.550 0.521 0.473 0.433 0.390 0.356 0.330 0.309 0.287 0.259 0.237 0.223 0.222 0.221 0.223 0.226 0.229 0.236 0.235 0.233 0.235 0.232 0.230 0.225 0.220 0.214 0.206 0.197 0.184 0.170 0.156 1.076 1.037 0.987 0.939 0.883 0.829 0.770 0.697 0.635 0.593 0.529 0.491 0.440 0.412 0.375 0.344 0.310 0.295 0.272 0.245 0.225 0.218 0.215 0.211 0.216 0.220 0.221 0.225 0.227 0.232 0.239 0.236 0.236 0.234 0.223 0.217 0.208 0.200 0.190 0.179 0.163 1.069 1.021 0.970 0.921 0.880 0.829 0.753 0.684 0.634 0.578 0.521 0.476 0.442 0.404 0.379 0.334 0.300 0.279 0.262 0.235 0.221 0.224 0.217 0.211 0.217 0.221 0.230 0.234 0.234 0.244 0.250 0.248 0.246 0.240 0.232 0.229 0.219 0.210 0.200 0.190 0.177 1.071 1.007 0.958 0.910 0.860 0.804 0.731 0.685 0.620 0.572 0.521 0.473 0.435 0.399 0.362 0.329 0.294 0.268 0.248 0.233 0.220 0.223 0.229 0.222 0.232 0.237 0.242 0.240 0.252 0.259 0.261 0.263 0.259 0.255 0.255 0.249 0.251 0.227 0.218 0.202 0.191 1.070 1.025 0.970 0.913 0.857 0.791 0.721 0.673 0.625 0.570 0.512 0.471 0.435 0.396 0.368 0.332 0.311 0.294 0.262 0.237 0.232 0.236 0.240 0.241 0.250 0.250 0.255 0.265 0.273 0.275 0.275 0.275 0.283 0.282 0.286 0.275 0.264 0.251 0.238 0.219 0.200 1.073 1.028 0.975 0.913 0.854 0.792 0.728 0.671 0.625 0.570 0.515 0.481 0.434 0.392 0.361 0.353 0.331 0.305 0.287 0.258 0.256 0.257 0.257 0.256 0.264 0.259 0.269 0.274 0.285 0.291 0.295 0.297 0.300 0.307 0.299 0.294 0.285 0.275 0.260 0.245 0.219 1.060 1.019 0.969 0.913 0.857 0.788 0.723 0.663 0.619 0.574 0.519 0.485 0.441 0.413 0.387 0.362 0.342 0.326 0.294 0.281 0.275 0.268 0.279 0.279 0.282 0.291 0.304 0.298 0.306 0.311 0.318 0.324 0.333 0.332 0.324 0.319 0.306 0.296 0.287 0.264 0.243 1.058 1.014 0.967 0.904 0.850 0.791 0.729 0.665 0.633 0.585 0.528 0.486 0.459 0.430 0.398 0.371 0.349 0.335 0.313 0.296 0.291 0.298 0.300 0.297 0.301 0.312 0.321 0.330 0.339 0.341 0.343 0.356 0.359 0.353 0.349 0.338 0.332 0.311 0.303 0.289 0.270 1.058 1.014 0.969 0.906 0.853 0.800 0.736 0.673 0.631 0.587 0.532 0.504 0.466 0.440 0.406 0.378 0.370 0.350 0.343 0.320 0.322 0.319 0.318 0.321 0.323 0.334 0.350 0.363 0.373 0.377 0.385 0.383 0.383 0.376 0.370 0.363 0.358 0.340 0.323 0.310 0.298 1.046 1.008 0.966 0.904 0.839 0.783 0.738 0.679 0.633 0.579 0.544 0.515 0.472 0.443 0.423 0.397 0.388 0.375 0.361 0.356 0.350 0.345 0.341 0.340 0.354 0.376 0.381 0.388 0.397 0.408 0.410 0.413 0.401 0.401 0.400 0.388 0.378 0.374 0.354 0.334 0.315 1.036 1.002 0.948 0.908 0.836 0.778 0.741 0.683 0.634 0.592 0.561 0.526 0.486 0.450 0.439 0.418 0.404 0.387 0.386 0.376 0.377 0.379 0.381 0.376 0.390 0.405 0.411 0.424 0.427 0.438 0.442 0.444 0.442 0.431 0.425 0.421 0.410 0.398 0.378 0.358 0.332 1.025 0.985 0.940 0.895 0.832 0.781 0.743 0.694 0.648 0.598 0.565 0.543 0.515 0.486 0.467 0.433 0.420 0.416 0.415 0.411 0.409 0.405 0.407 0.410 0.426 0.431 0.441 0.454 0.466 0.469 0.470 0.482 0.483 0.475 0.467 0.459 0.439 0.421 0.405 0.373 0.357 1.012 0.968 0.931 0.889 0.825 0.789 0.735 0.698 0.654 0.615 0.580 0.552 0.530 0.504 0.475 0.469 0.456 0.448 0.448 0.451 0.454 0.445 0.448 0.448 0.464 0.478 0.489 0.497 0.514 0.528 0.526 0.532 0.534 0.528 0.504 0.484 0.467 0.446 0.433 0.420 0.391 1.000 0.968 0.923 0.877 0.826 0.789 0.756 0.715 0.676 0.640 0.606 0.582 0.560 0.529 0.507 0.492 0.480 0.485 0.478 0.482 0.489 0.491 0.501 0.509 0.515 0.524 0.538 0.549 0.567 0.565 0.571 0.574 0.577 0.563 0.553 0.532 0.517 0.486 0.473 0.458 0.431 0.989 0.943 0.909 0.870 0.833 0.800 0.769 0.727 0.701 0.666 0.632 0.596 0.580 0.564 0.541 0.542 0.530 0.532 0.534 0.536 0.540 0.545 0.543 0.552 0.564 0.591 0.598 0.604 0.611 0.608 0.611 0.620 0.611 0.603 0.586 0.567 0.548 0.539 0.519 0.485 0.470 0.963 0.937 0.904 0.863 0.837 0.814 0.783 0.751 0.728 0.683 0.653 0.623 0.606 0.593 0.580 0.584 0.582 0.593 0.593 0.596 0.597 0.597 0.601 0.611 0.613 0.632 0.646 0.655 0.660 0.657 0.664 0.655 0.651 0.641 0.627 0.608 0.592 0.575 0.552 0.533 0.510 0.958 0.929 0.905 0.867 0.841 0.817 0.779 0.756 0.730 0.692 0.671 0.649 0.637 0.625 0.631 0.621 0.635 0.643 0.651 0.656 0.656 0.657 0.664 0.664 0.673 0.681 0.699 0.703 0.705 0.708 0.704 0.701 0.697 0.685 0.664 0.652 0.638 0.608 0.583 0.564 0.540 0.943 0.924 0.900 0.864 0.835 0.818 0.781 0.767 0.746 0.718 0.696 0.674 0.677 0.676 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0.890 0.905 0.922 0.927 0.932 0.950 0.958 0.976 0.974 0.966 0.961 0.970 0.979 0.977 0.958 0.942 0.915 0.908 0.889 0.861 0.842 0.817 0.774 0.743 0.725 0.839 0.829 0.828 0.821 0.820 0.829 0.822 0.836 0.844 0.855 0.855 0.863 0.861 0.883 0.907 0.917 0.935 0.951 0.962 0.971 0.981 0.981 1.007 1.016 1.023 1.015 1.019 1.032 1.023 1.016 0.993 0.984 0.969 0.952 0.934 0.908 0.885 0.856 0.836 0.796 0.768 0.833 0.834 0.829 0.819 0.818 0.845 0.840 0.853 0.860 0.880 0.883 0.898 0.915 0.940 0.935 0.954 0.979 0.996 1.006 1.024 1.035 1.042 1.056 1.074 1.076 1.088 1.085 1.081 1.078 1.058 1.054 1.036 1.016 1.007 0.980 0.949 0.924 0.904 0.878 0.840 0.804 0.830 0.827 0.831 0.831 0.844 0.852 0.866 0.867 0.885 0.898 0.904 0.929 0.951 0.976 0.997 1.005 1.032 1.046 1.054 1.064 1.078 1.087 1.105 1.125 1.129 1.135 1.138 1.136 1.137 1.125 1.099 1.089 1.063 1.052 1.017 0.996 0.962 0.940 0.910 0.881 0.853 0.811 0.816 0.833 0.846 0.844 0.856 0.878 0.894 0.912 0.926 0.941 0.956 0.980 1.010 1.036 1.058 1.076 1.083 1.105 1.118 1.128 1.139 1.156 1.165 1.178 1.183 1.182 1.191 1.176 1.183 1.158 1.132 1.108 1.078 1.055 1.031 0.997 0.977 0.950 0.910 0.885 0.801 0.817 0.836 0.834 0.850 0.879 0.891 0.912 0.922 0.948 0.973 1.000 1.020 1.041 1.073 1.097 1.130 1.138 1.157 1.172 1.173 1.184 1.184 1.206 1.220 1.224 1.231 1.235 1.232 1.216 1.204 1.171 1.148 1.128 1.091 1.063 1.031 1.008 0.977 0.951 0.918 0.792 0.801 0.821 0.838 0.850 0.891 0.894 0.916 0.933 0.959 1.001 1.034 1.050 1.072 1.116 1.141 1.157 1.187 1.198 1.203 1.221 1.236 1.233 1.246 1.264 1.263 1.271 1.276 1.251 1.245 1.225 1.210 1.184 1.165 1.134 1.118 1.078 1.039 1.011 0.976 0.950 0.782 0.810 0.824 0.841 0.861 0.890 0.915 0.933 0.962 0.979 1.024 1.055 1.078 1.113 1.149 1.168 1.193 1.222 1.237 1.252 1.282 1.275 1.276 1.273 1.288 1.296 1.308 1.302 1.291 1.269 1.261 1.241 1.213 1.185 1.173 1.146 1.114 1.080 1.042 1.011 0.977 0.779 0.801 0.833 0.848 0.883 0.893 0.931 0.954 0.991 1.010 1.052 1.082 1.112 1.137 1.170 1.199 1.234 1.247 1.268 1.303 1.309 1.322 1.318 1.320 1.331 1.328 1.336 1.322 1.314 1.303 1.295 1.272 1.243 1.206 1.198 1.176 1.142 1.111 1.074 1.047 1.017 0.778 0.801 0.827 0.858 0.889 0.913 0.949 0.985 1.001 1.047 1.079 1.118 1.134 1.153 1.199 1.230 1.261 1.280 1.306 1.331 1.339 1.344 1.348 1.353 1.364 1.362 1.364 1.366 1.348 1.339 1.318 1.294 1.272 1.239 1.223 1.200 1.172 1.125 1.100 1.075 1.053 0.786 0.812 0.834 0.858 0.894 0.924 0.958 0.989 1.025 1.053 1.100 1.130 1.154 1.197 1.224 1.261 1.286 1.310 1.338 1.349 1.366 1.366 1.384 1.385 1.383 1.390 1.386 1.384 1.373 1.375 1.353 1.331 1.305 1.279 1.245 1.232 1.190 1.148 1.128 1.102 1.078 0.789 0.813 0.834 0.864 0.906 0.942 0.962 0.995 1.038 1.069 1.091 1.143 1.196 1.228 1.263 1.298 1.323 1.345 1.356 1.384 1.393 1.411 1.420 1.418 1.423 1.420 1.417 1.413 1.402 1.397 1.374 1.351 1.326 1.311 1.276 1.251 1.220 1.199 1.171 1.143 1.124 0.779 0.806 0.833 0.863 0.911 0.942 0.964 0.998 1.048 1.085 1.135 1.160 1.216 1.257 1.282 1.316 1.358 1.371 1.389 1.401 1.425 1.426 1.430 1.446 1.450 1.443 1.439 1.438 1.416 1.416 1.396 1.379 1.343 1.330 1.315 1.281 1.243 1.221 1.194 1.182 1.156 0.779 0.816 0.845 0.874 0.917 0.948 0.979 1.015 1.057 1.112 1.139 1.177 1.218 1.252 1.308 1.330 1.368 1.405 1.409 1.422 1.438 1.450 1.465 1.462 1.469 1.460 1.461 1.452 1.451 1.431 1.410 1.396 1.385 1.366 1.338 1.299 1.273 1.256 1.243 1.223 1.203 0.783 0.811 0.850 0.890 0.921 0.958 0.997 1.048 1.083 1.121 1.150 1.189 1.235 1.280 1.313 1.343 1.383 1.424 1.437 1.441 1.464 1.471 1.485 1.480 1.471 1.471 1.469 1.472 1.468 1.453 1.439 1.423 1.403 1.385 1.357 1.322 1.306 1.284 1.267 1.260 1.245 0.788 0.823 0.861 0.901 0.953 0.985 1.021 1.055 1.100 1.136 1.163 1.222 1.249 1.294 1.329 1.358 1.382 1.422 1.451 1.459 1.469 1.480 1.485 1.493 1.493 1.495 1.483 1.473 1.471 1.462 1.460 1.438 1.424 1.393 1.364 1.341 1.328 1.303 1.290 1.275 1.263 0.796 0.839 0.869 0.911 0.978 1.005 1.052 1.089 1.128 1.152 1.182 1.230 1.268 1.312 1.351 1.378 1.402 1.418 1.435 1.453 1.464 1.475 1.489 1.487 1.491 1.509 1.500 1.481 1.476 1.474 1.473 1.448 1.423 1.406 1.368 1.362 1.348 1.328 1.314 1.293 1.291 0.779 0.829 0.868 0.917 0.986 1.023 1.071 1.107 1.144 1.163 1.205 1.246 1.278 1.316 1.351 1.388 1.406 1.428 1.440 1.440 1.453 1.458 1.471 1.488 1.492 1.502 1.502 1.483 1.492 1.481 1.473 1.448 1.447 1.420 1.396 1.374 1.373 1.349 1.338 1.331 1.313 0.794 0.838 0.886 0.935 1.001 1.053 1.087 1.119 1.154 1.197 1.213 1.258 1.294 1.330 1.361 1.393 1.417 1.428 1.443 1.456 1.461 1.467 1.481 1.490 1.501 1.513 1.516 1.508 1.514 1.504 1.472 1.465 1.451 1.429 1.410 1.400 1.385 1.376 1.365 1.354 1.348 1.119 1.084 1.046 0.991 0.931 0.880 0.822 0.756 0.678 0.628 0.575 0.527 0.488 0.439 0.398 0.377 0.351 0.311 0.296 0.277 0.237 0.234 0.221 0.215 0.220 0.215 0.221 0.222 0.224 0.223 0.220 0.220 0.212 0.208 0.201 0.194 0.186 0.172 0.160 0.150 0.139 1.115 1.072 1.030 0.974 0.920 0.865 0.798 0.734 0.665 0.607 0.552 0.514 0.475 0.438 0.400 0.355 0.322 0.302 0.281 0.263 0.226 0.214 0.198 0.199 0.201 0.207 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0.591 0.569 0.537 0.517 0.489 0.467 0.454 0.452 0.430 0.416 0.408 0.405 0.398 0.414 0.421 0.426 0.433 0.438 0.441 0.438 0.438 0.432 0.428 0.417 0.410 0.389 0.371 0.361 0.349 0.334 0.318 0.991 0.958 0.924 0.881 0.839 0.797 0.768 0.722 0.678 0.641 0.609 0.581 0.556 0.539 0.510 0.496 0.491 0.465 0.463 0.452 0.449 0.439 0.446 0.467 0.470 0.468 0.478 0.484 0.489 0.490 0.479 0.469 0.457 0.453 0.440 0.423 0.412 0.388 0.384 0.371 0.354 0.980 0.949 0.918 0.882 0.837 0.796 0.766 0.727 0.690 0.648 0.619 0.597 0.579 0.556 0.540 0.528 0.518 0.504 0.503 0.495 0.485 0.491 0.502 0.514 0.521 0.527 0.527 0.533 0.534 0.527 0.522 0.510 0.504 0.497 0.483 0.468 0.446 0.429 0.421 0.406 0.396 0.974 0.938 0.907 0.871 0.827 0.794 0.760 0.734 0.704 0.664 0.646 0.626 0.606 0.597 0.585 0.573 0.555 0.557 0.557 0.550 0.553 0.568 0.565 0.568 0.581 0.593 0.592 0.591 0.589 0.585 0.573 0.559 0.549 0.552 0.538 0.518 0.506 0.479 0.459 0.449 0.429 0.961 0.929 0.895 0.861 0.827 0.803 0.777 0.751 0.723 0.694 0.664 0.651 0.643 0.635 0.632 0.629 0.608 0.614 0.607 0.613 0.610 0.633 0.638 0.636 0.647 0.650 0.655 0.654 0.648 0.637 0.623 0.614 0.621 0.609 0.589 0.569 0.557 0.532 0.506 0.482 0.464 0.938 0.915 0.885 0.856 0.825 0.802 0.780 0.759 0.731 0.721 0.696 0.678 0.673 0.666 0.666 0.664 0.655 0.656 0.673 0.686 0.700 0.699 0.700 0.710 0.704 0.710 0.711 0.709 0.703 0.695 0.680 0.672 0.676 0.656 0.642 0.629 0.605 0.581 0.562 0.527 0.501 0.930 0.903 0.874 0.848 0.822 0.803 0.780 0.762 0.744 0.740 0.719 0.707 0.703 0.709 0.703 0.699 0.705 0.709 0.733 0.747 0.761 0.761 0.771 0.773 0.772 0.779 0.767 0.761 0.755 0.746 0.732 0.728 0.727 0.712 0.704 0.680 0.657 0.619 0.602 0.564 0.543 0.909 0.886 0.861 0.840 0.806 0.799 0.790 0.766 0.765 0.758 0.746 0.734 0.737 0.732 0.738 0.748 0.756 0.777 0.789 0.809 0.821 0.826 0.841 0.841 0.830 0.831 0.835 0.823 0.808 0.799 0.789 0.785 0.777 0.757 0.747 0.732 0.697 0.668 0.633 0.609 0.574 0.872 0.853 0.839 0.822 0.799 0.794 0.783 0.780 0.782 0.768 0.767 0.767 0.755 0.779 0.789 0.797 0.809 0.828 0.845 0.865 0.885 0.898 0.905 0.904 0.901 0.898 0.893 0.889 0.868 0.848 0.846 0.835 0.823 0.810 0.789 0.767 0.749 0.728 0.697 0.653 0.620 0.845 0.839 0.816 0.799 0.788 0.783 0.777 0.785 0.790 0.787 0.781 0.779 0.796 0.818 0.835 0.852 0.863 0.881 0.897 0.925 0.954 0.959 0.968 0.971 0.971 0.961 0.955 0.946 0.934 0.910 0.898 0.882 0.870 0.856 0.849 0.815 0.796 0.773 0.745 0.702 0.661 0.818 0.801 0.796 0.788 0.781 0.778 0.783 0.784 0.795 0.800 0.795 0.821 0.838 0.855 0.887 0.901 0.921 0.932 0.953 0.983 1.002 1.012 1.020 1.016 1.024 1.021 1.015 0.996 0.988 0.973 0.962 0.934 0.915 0.912 0.900 0.874 0.842 0.812 0.789 0.756 0.715 0.788 0.775 0.761 0.761 0.760 0.778 0.795 0.797 0.811 0.820 0.839 0.850 0.885 0.900 0.922 0.937 0.962 0.984 1.008 1.039 1.050 1.070 1.062 1.072 1.071 1.073 1.072 1.064 1.042 1.026 1.016 0.997 0.966 0.950 0.940 0.915 0.882 0.858 0.830 0.793 0.761 0.774 0.764 0.764 0.763 0.774 0.793 0.803 0.811 0.827 0.848 0.880 0.898 0.914 0.938 0.966 0.979 1.003 1.033 1.061 1.083 1.094 1.101 1.109 1.120 1.119 1.131 1.129 1.111 1.095 1.091 1.064 1.038 1.010 0.985 0.980 0.958 0.937 0.903 0.875 0.827 0.799 0.748 0.736 0.757 0.763 0.778 0.797 0.803 0.821 0.854 0.882 0.908 0.914 0.948 0.973 1.000 1.028 1.053 1.091 1.109 1.123 1.141 1.151 1.156 1.170 1.182 1.194 1.186 1.176 1.155 1.146 1.123 1.095 1.058 1.040 1.022 1.008 0.973 0.933 0.902 0.882 0.843 0.728 0.747 0.742 0.759 0.777 0.793 0.800 0.833 0.867 0.893 0.930 0.948 0.992 1.011 1.029 1.062 1.090 1.132 1.162 1.180 1.190 1.196 1.207 1.220 1.227 1.246 1.237 1.221 1.219 1.206 1.187 1.137 1.101 1.080 1.069 1.038 1.008 0.964 0.948 0.919 0.885 0.717 0.722 0.733 0.746 0.767 0.785 0.817 0.841 0.886 0.916 0.954 0.972 1.020 1.044 1.074 1.102 1.127 1.165 1.190 1.219 1.225 1.239 1.263 1.270 1.289 1.289 1.279 1.270 1.256 1.235 1.223 1.185 1.146 1.117 1.095 1.073 1.037 1.006 0.987 0.946 0.924 0.706 0.715 0.734 0.757 0.774 0.799 0.839 0.868 0.905 0.942 0.978 1.008 1.056 1.082 1.116 1.143 1.157 1.193 1.231 1.256 1.261 1.290 1.298 1.316 1.329 1.328 1.327 1.306 1.294 1.273 1.237 1.203 1.186 1.148 1.124 1.110 1.081 1.042 1.018 0.982 0.954 0.694 0.716 0.739 0.769 0.791 0.814 0.849 0.883 0.915 0.953 1.000 1.046 1.080 1.113 1.148 1.175 1.202 1.233 1.265 1.283 1.295 1.319 1.343 1.362 1.367 1.364 1.355 1.338 1.325 1.308 1.285 1.243 1.217 1.172 1.152 1.127 1.095 1.064 1.040 1.009 0.980 0.695 0.725 0.746 0.766 0.799 0.834 0.867 0.906 0.939 0.989 1.022 1.072 1.112 1.144 1.171 1.200 1.235 1.266 1.289 1.316 1.331 1.360 1.380 1.399 1.398 1.398 1.384 1.367 1.359 1.350 1.324 1.298 1.262 1.214 1.175 1.157 1.127 1.105 1.072 1.049 1.020 0.700 0.726 0.743 0.779 0.819 0.853 0.889 0.937 0.971 1.001 1.036 1.092 1.136 1.167 1.199 1.225 1.249 1.286 1.311 1.340 1.369 1.391 1.415 1.430 1.426 1.420 1.410 1.400 1.396 1.369 1.351 1.330 1.286 1.257 1.217 1.190 1.163 1.142 1.104 1.085 1.063 0.685 0.717 0.751 0.795 0.829 0.877 0.918 0.957 0.993 1.031 1.072 1.112 1.153 1.196 1.214 1.245 1.281 1.318 1.358 1.386 1.410 1.436 1.449 1.459 1.459 1.453 1.445 1.427 1.417 1.399 1.374 1.348 1.310 1.279 1.244 1.217 1.196 1.167 1.138 1.110 1.088 0.682 0.725 0.761 0.808 0.846 0.885 0.936 0.973 1.007 1.057 1.105 1.149 1.180 1.206 1.252 1.268 1.304 1.336 1.386 1.401 1.423 1.456 1.466 1.491 1.488 1.483 1.464 1.444 1.441 1.425 1.406 1.383 1.343 1.299 1.278 1.240 1.223 1.205 1.183 1.158 1.128 0.689 0.713 0.770 0.817 0.866 0.907 0.954 0.983 1.034 1.087 1.117 1.159 1.190 1.233 1.271 1.295 1.330 1.365 1.403 1.418 1.435 1.452 1.486 1.497 1.503 1.501 1.482 1.475 1.456 1.425 1.418 1.404 1.371 1.333 1.296 1.262 1.244 1.238 1.208 1.193 1.174 0.680 0.722 0.770 0.829 0.868 0.906 0.952 1.001 1.052 1.093 1.126 1.178 1.210 1.250 1.288 1.328 1.356 1.384 1.409 1.439 1.446 1.476 1.489 1.517 1.515 1.508 1.499 1.480 1.463 1.441 1.421 1.412 1.383 1.361 1.321 1.289 1.279 1.254 1.243 1.238 1.216 0.689 0.725 0.773 0.821 0.872 0.911 0.960 1.009 1.062 1.107 1.153 1.188 1.222 1.273 1.312 1.335 1.371 1.407 1.434 1.458 1.471 1.497 1.517 1.517 1.530 1.526 1.515 1.496 1.487 1.468 1.435 1.424 1.402 1.383 1.346 1.316 1.305 1.282 1.279 1.270 1.244 0.688 0.730 0.767 0.820 0.869 0.921 0.965 1.026 1.064 1.123 1.161 1.206 1.244 1.290 1.317 1.344 1.392 1.408 1.441 1.466 1.484 1.501 1.521 1.527 1.531 1.525 1.516 1.504 1.488 1.473 1.448 1.442 1.417 1.395 1.359 1.350 1.324 1.314 1.320 1.303 1.285 0.701 0.747 0.786 0.835 0.888 0.934 0.996 1.037 1.085 1.134 1.181 1.227 1.267 1.295 1.335 1.368 1.395 1.422 1.442 1.480 1.494 1.514 1.515 1.529 1.528 1.527 1.523 1.491 1.480 1.467 1.462 1.452 1.421 1.408 1.368 1.347 1.344 1.349 1.346 1.328 1.305 0.710 0.744 0.794 0.850 0.900 0.959 1.013 1.059 1.108 1.153 1.198 1.237 1.282 1.330 1.350 1.390 1.408 1.435 1.449 1.473 1.492 1.499 1.518 1.543 1.543 1.531 1.524 1.511 1.495 1.487 1.472 1.438 1.424 1.402 1.374 1.361 1.365 1.367 1.358 1.342 1.330 0.734 0.766 0.823 0.880 0.929 0.995 1.041 1.083 1.121 1.163 1.215 1.256 1.313 1.333 1.355 1.385 1.412 1.441 1.457 1.464 1.494 1.494 1.521 1.533 1.530 1.535 1.519 1.509 1.495 1.499 1.483 1.445 1.424 1.406 1.397 1.378 1.398 1.389 1.384 1.369 1.353 1.171 1.128 1.080 1.037 0.990 0.928 0.870 0.808 0.750 0.681 0.613 0.544 0.491 0.454 0.397 0.351 0.319 0.293 0.253 0.225 0.208 0.197 0.175 0.166 0.152 0.144 0.147 0.143 0.150 0.149 0.150 0.146 0.145 0.142 0.135 0.127 0.121 0.113 0.107 0.100 0.088 1.156 1.115 1.070 1.021 0.960 0.909 0.853 0.793 0.739 0.675 0.606 0.538 0.485 0.426 0.387 0.344 0.304 0.274 0.235 0.213 0.203 0.188 0.171 0.162 0.151 0.139 0.143 0.147 0.148 0.148 0.145 0.145 0.141 0.141 0.138 0.134 0.129 0.117 0.107 0.097 0.091 1.147 1.103 1.056 1.014 0.955 0.900 0.834 0.778 0.718 0.659 0.589 0.518 0.471 0.417 0.385 0.355 0.307 0.271 0.246 0.225 0.206 0.189 0.160 0.155 0.149 0.157 0.154 0.158 0.159 0.162 0.156 0.155 0.148 0.147 0.145 0.141 0.136 0.126 0.116 0.105 0.095 1.129 1.091 1.036 1.000 0.948 0.882 0.826 0.768 0.705 0.634 0.579 0.520 0.466 0.422 0.384 0.345 0.305 0.276 0.255 0.231 0.209 0.189 0.179 0.169 0.163 0.160 0.159 0.164 0.167 0.170 0.168 0.173 0.167 0.166 0.157 0.148 0.140 0.130 0.123 0.112 0.105 1.122 1.072 1.034 0.973 0.923 0.862 0.808 0.745 0.692 0.624 0.574 0.515 0.470 0.424 0.383 0.364 0.318 0.293 0.272 0.257 0.232 0.212 0.196 0.187 0.184 0.186 0.187 0.187 0.187 0.190 0.188 0.188 0.183 0.181 0.172 0.168 0.160 0.149 0.138 0.122 0.110 1.102 1.067 1.017 0.954 0.898 0.836 0.794 0.732 0.675 0.620 0.568 0.518 0.467 0.434 0.394 0.355 0.333 0.304 0.285 0.264 0.250 0.235 0.217 0.220 0.201 0.204 0.205 0.205 0.208 0.207 0.206 0.207 0.205 0.198 0.187 0.180 0.171 0.161 0.153 0.136 0.123 1.099 1.055 1.008 0.939 0.886 0.843 0.780 0.720 0.662 0.614 0.571 0.522 0.480 0.438 0.396 0.364 0.351 0.329 0.294 0.271 0.266 0.262 0.241 0.231 0.223 0.228 0.224 0.232 0.233 0.235 0.228 0.224 0.222 0.218 0.213 0.199 0.183 0.172 0.157 0.148 0.140 1.094 1.046 0.993 0.926 0.881 0.835 0.769 0.715 0.659 0.610 0.572 0.527 0.481 0.442 0.409 0.385 0.357 0.340 0.322 0.291 0.284 0.263 0.251 0.248 0.245 0.250 0.253 0.261 0.260 0.259 0.259 0.249 0.247 0.245 0.239 0.227 0.218 0.198 0.181 0.162 0.151 1.082 1.025 0.975 0.930 0.867 0.820 0.755 0.715 0.651 0.615 0.579 0.532 0.488 0.461 0.430 0.401 0.372 0.354 0.345 0.322 0.297 0.280 0.284 0.269 0.264 0.272 0.277 0.286 0.288 0.291 0.294 0.284 0.276 0.263 0.257 0.248 0.238 0.226 0.206 0.186 0.165 1.061 1.007 0.971 0.919 0.865 0.803 0.760 0.712 0.665 0.626 0.581 0.537 0.508 0.479 0.447 0.414 0.394 0.379 0.367 0.332 0.312 0.305 0.306 0.302 0.299 0.295 0.304 0.316 0.321 0.326 0.320 0.317 0.313 0.302 0.286 0.277 0.267 0.258 0.242 0.218 0.191 1.047 1.008 0.960 0.911 0.858 0.805 0.756 0.709 0.661 0.619 0.585 0.552 0.521 0.488 0.456 0.433 0.407 0.402 0.389 0.370 0.346 0.328 0.328 0.332 0.330 0.337 0.348 0.356 0.358 0.361 0.358 0.350 0.343 0.334 0.320 0.303 0.295 0.289 0.264 0.252 0.237 1.037 0.988 0.950 0.906 0.855 0.807 0.752 0.705 0.665 0.627 0.595 0.565 0.531 0.499 0.477 0.450 0.432 0.416 0.414 0.395 0.380 0.365 0.355 0.363 0.374 0.375 0.388 0.394 0.396 0.395 0.394 0.387 0.379 0.369 0.351 0.344 0.320 0.307 0.304 0.287 0.278 1.012 0.975 0.935 0.889 0.841 0.804 0.751 0.711 0.670 0.636 0.604 0.572 0.538 0.516 0.484 0.469 0.454 0.445 0.430 0.418 0.406 0.385 0.399 0.411 0.408 0.418 0.427 0.431 0.434 0.433 0.429 0.422 0.413 0.393 0.382 0.370 0.347 0.341 0.333 0.321 0.311 0.995 0.957 0.924 0.879 0.841 0.804 0.756 0.717 0.674 0.640 0.613 0.583 0.564 0.538 0.510 0.498 0.483 0.477 0.458 0.457 0.447 0.444 0.447 0.455 0.456 0.458 0.470 0.478 0.479 0.473 0.461 0.456 0.446 0.435 0.423 0.410 0.398 0.383 0.373 0.365 0.346 0.979 0.949 0.908 0.878 0.836 0.793 0.759 0.720 0.680 0.653 0.625 0.595 0.577 0.563 0.537 0.534 0.522 0.506 0.511 0.509 0.495 0.492 0.493 0.507 0.511 0.516 0.521 0.525 0.527 0.524 0.514 0.502 0.486 0.476 0.458 0.461 0.439 0.425 0.420 0.403 0.383 0.961 0.930 0.901 0.867 0.827 0.786 0.757 0.723 0.692 0.665 0.649 0.622 0.606 0.600 0.594 0.582 0.566 0.555 0.558 0.563 0.547 0.547 0.566 0.568 0.578 0.583 0.582 0.581 0.578 0.574 0.566 0.548 0.534 0.523 0.514 0.505 0.494 0.470 0.452 0.437 0.422 0.948 0.921 0.888 0.844 0.821 0.793 0.769 0.751 0.717 0.690 0.663 0.647 0.642 0.637 0.631 0.615 0.600 0.609 0.618 0.611 0.624 0.636 0.633 0.644 0.649 0.644 0.653 0.652 0.643 0.635 0.628 0.615 0.592 0.586 0.572 0.561 0.537 0.525 0.494 0.476 0.460 0.933 0.900 0.873 0.846 0.818 0.791 0.780 0.747 0.724 0.710 0.688 0.676 0.674 0.674 0.676 0.668 0.661 0.668 0.682 0.688 0.699 0.704 0.701 0.712 0.707 0.704 0.711 0.705 0.704 0.690 0.682 0.667 0.658 0.646 0.630 0.611 0.592 0.575 0.552 0.518 0.490 0.914 0.888 0.864 0.836 0.807 0.799 0.777 0.754 0.742 0.729 0.711 0.711 0.712 0.712 0.713 0.715 0.709 0.722 0.727 0.749 0.766 0.767 0.775 0.784 0.777 0.772 0.768 0.771 0.755 0.738 0.732 0.721 0.714 0.700 0.697 0.672 0.635 0.614 0.587 0.560 0.525 0.895 0.870 0.846 0.824 0.801 0.792 0.781 0.762 0.765 0.751 0.740 0.734 0.738 0.744 0.747 0.757 0.753 0.765 0.787 0.814 0.825 0.838 0.837 0.849 0.843 0.840 0.832 0.824 0.816 0.804 0.782 0.781 0.769 0.753 0.739 0.716 0.697 0.664 0.626 0.595 0.572 0.863 0.845 0.828 0.819 0.796 0.791 0.775 0.761 0.778 0.756 0.763 0.756 0.759 0.774 0.788 0.792 0.801 0.819 0.845 0.863 0.882 0.897 0.906 0.908 0.904 0.906 0.891 0.887 0.870 0.868 0.847 0.831 0.817 0.804 0.782 0.760 0.746 0.723 0.700 0.648 0.611 0.831 0.821 0.809 0.797 0.787 0.781 0.772 0.769 0.772 0.770 0.773 0.783 0.794 0.803 0.825 0.832 0.858 0.874 0.907 0.930 0.944 0.954 0.965 0.971 0.968 0.972 0.960 0.941 0.935 0.911 0.904 0.883 0.869 0.848 0.842 0.809 0.795 0.768 0.739 0.711 0.661 0.796 0.784 0.774 0.771 0.766 0.756 0.763 0.759 0.779 0.795 0.801 0.812 0.822 0.843 0.870 0.897 0.911 0.933 0.959 0.979 1.000 1.014 1.012 1.021 1.024 1.019 1.019 1.002 0.986 0.977 0.952 0.943 0.923 0.909 0.889 0.863 0.845 0.817 0.787 0.747 0.724 0.781 0.768 0.757 0.758 0.748 0.761 0.770 0.778 0.792 0.812 0.832 0.844 0.868 0.892 0.905 0.933 0.957 0.980 1.009 1.042 1.051 1.061 1.066 1.072 1.075 1.080 1.085 1.071 1.051 1.031 1.006 0.998 0.978 0.952 0.926 0.915 0.896 0.852 0.825 0.791 0.765 0.752 0.747 0.744 0.742 0.749 0.771 0.776 0.786 0.815 0.844 0.855 0.868 0.906 0.929 0.960 0.989 1.001 1.021 1.052 1.082 1.096 1.111 1.111 1.128 1.123 1.128 1.136 1.130 1.098 1.093 1.075 1.051 1.030 1.002 0.967 0.947 0.936 0.899 0.867 0.838 0.805 0.727 0.728 0.733 0.743 0.752 0.766 0.780 0.792 0.825 0.859 0.887 0.906 0.937 0.968 0.998 1.026 1.050 1.076 1.113 1.132 1.155 1.167 1.167 1.173 1.186 1.202 1.186 1.166 1.155 1.143 1.133 1.111 1.076 1.048 1.025 0.986 0.967 0.935 0.912 0.881 0.854 0.713 0.712 0.722 0.728 0.756 0.764 0.779 0.799 0.850 0.882 0.913 0.937 0.974 1.001 1.026 1.066 1.090 1.117 1.160 1.181 1.201 1.199 1.215 1.226 1.250 1.246 1.248 1.227 1.200 1.210 1.183 1.156 1.122 1.102 1.069 1.034 0.996 0.966 0.954 0.927 0.895 0.695 0.701 0.711 0.726 0.750 0.765 0.789 0.826 0.873 0.911 0.943 0.968 1.003 1.033 1.056 1.097 1.124 1.162 1.187 1.221 1.240 1.248 1.262 1.276 1.289 1.289 1.288 1.277 1.244 1.242 1.218 1.195 1.155 1.132 1.105 1.074 1.036 1.002 0.990 0.959 0.923 0.681 0.695 0.707 0.726 0.748 0.773 0.813 0.859 0.895 0.930 0.963 0.998 1.045 1.066 1.100 1.138 1.157 1.197 1.227 1.258 1.269 1.294 1.307 1.328 1.332 1.335 1.331 1.316 1.294 1.268 1.248 1.222 1.182 1.160 1.138 1.106 1.068 1.053 1.011 0.979 0.949 0.671 0.685 0.706 0.724 0.754 0.784 0.826 0.877 0.910 0.953 0.996 1.033 1.069 1.100 1.135 1.170 1.189 1.240 1.269 1.287 1.311 1.334 1.346 1.367 1.375 1.370 1.362 1.347 1.332 1.314 1.280 1.252 1.216 1.192 1.170 1.131 1.104 1.081 1.054 1.016 0.991 0.681 0.704 0.718 0.746 0.786 0.812 0.850 0.894 0.928 0.981 1.016 1.057 1.097 1.132 1.160 1.198 1.223 1.263 1.291 1.313 1.344 1.359 1.379 1.407 1.413 1.413 1.395 1.381 1.366 1.350 1.331 1.289 1.261 1.230 1.186 1.168 1.142 1.114 1.089 1.059 1.032 0.683 0.698 0.725 0.763 0.796 0.834 0.878 0.912 0.957 0.993 1.038 1.069 1.123 1.151 1.191 1.226 1.259 1.281 1.310 1.356 1.378 1.401 1.432 1.442 1.444 1.440 1.425 1.411 1.398 1.384 1.363 1.327 1.292 1.250 1.217 1.198 1.175 1.154 1.112 1.098 1.068 0.678 0.705 0.738 0.772 0.813 0.847 0.892 0.942 0.979 1.015 1.066 1.106 1.144 1.175 1.205 1.247 1.280 1.311 1.343 1.382 1.415 1.442 1.465 1.473 1.473 1.459 1.449 1.430 1.421 1.406 1.385 1.366 1.302 1.279 1.258 1.227 1.199 1.181 1.154 1.123 1.103 0.674 0.709 0.741 0.797 0.831 0.875 0.920 0.958 0.993 1.038 1.097 1.135 1.164 1.212 1.236 1.265 1.300 1.346 1.379 1.406 1.435 1.465 1.488 1.491 1.491 1.486 1.472 1.465 1.440 1.416 1.406 1.399 1.349 1.304 1.289 1.255 1.232 1.214 1.204 1.167 1.149 0.681 0.725 0.762 0.809 0.838 0.891 0.937 0.969 1.007 1.065 1.105 1.148 1.182 1.214 1.263 1.289 1.332 1.373 1.408 1.420 1.450 1.478 1.495 1.508 1.502 1.499 1.490 1.481 1.471 1.437 1.423 1.404 1.372 1.331 1.310 1.283 1.257 1.254 1.219 1.203 1.186 0.677 0.727 0.764 0.815 0.850 0.901 0.941 0.986 1.027 1.066 1.102 1.150 1.202 1.242 1.284 1.324 1.357 1.386 1.429 1.453 1.474 1.494 1.514 1.519 1.523 1.514 1.509 1.496 1.479 1.472 1.439 1.408 1.391 1.362 1.328 1.298 1.277 1.264 1.239 1.236 1.220 0.695 0.724 0.760 0.814 0.846 0.899 0.949 0.996 1.041 1.084 1.122 1.166 1.219 1.266 1.303 1.338 1.358 1.410 1.446 1.458 1.488 1.496 1.523 1.534 1.536 1.532 1.520 1.504 1.489 1.480 1.447 1.425 1.392 1.380 1.349 1.314 1.306 1.296 1.277 1.275 1.260 0.696 0.727 0.770 0.817 0.861 0.913 0.957 1.018 1.052 1.106 1.151 1.190 1.231 1.292 1.316 1.349 1.385 1.419 1.451 1.472 1.495 1.513 1.526 1.540 1.537 1.541 1.531 1.519 1.500 1.486 1.458 1.431 1.398 1.378 1.361 1.343 1.323 1.318 1.313 1.299 1.290 0.692 0.727 0.756 0.812 0.868 0.917 0.982 1.041 1.084 1.136 1.180 1.216 1.263 1.296 1.330 1.365 1.401 1.436 1.450 1.476 1.500 1.520 1.531 1.527 1.536 1.544 1.536 1.520 1.509 1.487 1.464 1.432 1.411 1.384 1.373 1.351 1.347 1.350 1.340 1.317 1.300 0.705 0.732 0.778 0.844 0.893 0.953 1.017 1.070 1.106 1.153 1.198 1.239 1.291 1.326 1.345 1.371 1.413 1.439 1.450 1.491 1.506 1.519 1.524 1.531 1.542 1.539 1.534 1.527 1.512 1.481 1.461 1.435 1.410 1.396 1.373 1.367 1.373 1.371 1.361 1.348 1.330 0.718 0.761 0.813 0.867 0.912 0.969 1.043 1.085 1.127 1.166 1.215 1.259 1.299 1.339 1.360 1.372 1.408 1.440 1.458 1.470 1.502 1.497 1.520 1.515 1.526 1.526 1.514 1.524 1.499 1.478 1.463 1.446 1.415 1.398 1.394 1.384 1.384 1.389 1.380 1.362 1.354 src/autodock/Tests/1pgp_about_auto_ga_only.dpf0000666000017400001520000000253612037046154020037 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 1 parameter_file AD4.1_bound.dat # New parameter library intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule #about 22.894 28.598 40.259 # small molecule center torsdof 6 ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation set_ga # set the above parameters for GA or LGA ga_only_run 1 # do this many GA runs src/autodock/Tests/1pgp_rigid.e.map0000666000017400001520000152133711566761567015542 0ustar mpmglGRID_PARAMETER_FILE 1pgp_rigid.gpf GRID_DATA_FILE 1pgp_rigid.maps.fld MACROMOLECULE 1pgp_rigid.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 23.429 29.822 39.602 4.130 2.880 0.079 -0.736 -0.553 -0.359 -0.266 -0.265 -0.320 -0.415 -0.511 -0.560 -0.535 -0.443 -0.353 -0.299 -0.301 -0.350 -0.448 -0.579 -0.710 -0.794 -0.774 -0.651 -0.477 -0.320 -0.200 -0.123 -0.080 -0.069 -0.084 -0.125 -0.196 -0.292 -0.417 -0.564 -0.733 -0.925 -1.143 -1.379 -1.601 5.690 4.073 0.843 -0.335 -0.323 -0.187 -0.112 -0.100 -0.123 -0.166 -0.201 -0.220 -0.216 -0.196 -0.180 -0.180 -0.202 -0.245 -0.303 -0.371 -0.430 -0.453 -0.439 -0.376 -0.289 -0.205 -0.134 -0.085 -0.057 -0.049 -0.058 -0.084 -0.136 -0.213 -0.315 -0.435 -0.572 -0.741 -0.968 -1.327 -1.807 3.555 2.606 0.692 0.023 -0.024 0.034 0.057 0.050 0.035 0.013 -0.005 -0.017 -0.031 -0.043 -0.065 -0.094 -0.129 -0.166 -0.204 -0.239 -0.260 -0.265 -0.249 -0.213 -0.167 -0.118 -0.076 -0.046 -0.026 -0.016 -0.013 -0.017 -0.039 -0.107 -0.210 -0.327 -0.449 -0.597 -0.864 -1.456 -2.517 0.924 0.817 0.441 0.237 0.203 0.205 0.196 0.182 0.163 0.153 0.139 0.122 0.098 0.064 0.019 -0.028 -0.071 -0.107 -0.133 -0.146 -0.153 -0.149 -0.132 -0.106 -0.078 -0.049 -0.023 -0.006 0.009 0.024 0.049 0.096 0.147 0.076 -0.089 -0.243 -0.377 -0.520 -0.818 -1.685 -3.729 0.366 0.396 0.356 0.324 0.321 0.316 0.296 0.287 0.279 0.280 0.276 0.253 0.216 0.162 0.095 0.034 -0.017 -0.056 -0.077 -0.081 -0.079 -0.065 -0.049 -0.030 -0.010 0.008 0.023 0.035 0.046 0.066 0.114 0.258 0.432 0.354 0.046 -0.195 -0.372 -0.540 -0.876 -1.824 -4.389 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-2.652 -8.187 -10.039 -6.905 -1.542 -0.464 -0.397 -0.564 -0.759 -0.856 -0.791 -0.592 -0.353 -0.145 0.004 0.097 0.129 0.073 -0.169 -0.614 -0.582 -0.567 -0.572 -0.612 -0.695 -0.833 -1.020 -1.139 -0.730 1.073 5.861 7.644 5.343 1.773 0.236 -0.930 -1.882 -1.948 -1.069 -0.409 -0.510 -1.308 -2.511 -1.970 1.193 2.045 0.469 -0.315 -0.889 -1.422 -1.753 -1.615 -1.109 -0.577 -0.191 0.056 0.210 0.292 0.330 0.289 -0.540 -0.511 -0.493 -0.491 -0.507 -0.544 -0.598 -0.631 -0.553 -0.156 0.803 2.341 3.410 2.782 1.700 0.461 -0.876 -1.974 -1.657 0.128 0.852 0.294 -0.221 -0.098 2.120 4.130 3.632 0.947 -0.416 -1.493 -2.901 -4.178 -3.654 -2.040 -0.864 -0.199 0.161 0.359 0.480 0.568 0.625 -0.477 -0.447 -0.424 -0.411 -0.410 -0.415 -0.417 -0.388 -0.264 0.025 0.540 1.212 1.764 1.938 1.610 0.718 -0.384 -1.002 0.250 3.105 3.498 1.308 0.251 0.294 1.357 2.740 1.982 0.470 -0.736 -2.312 -5.823 -9.428 -8.364 -3.463 -1.035 -0.067 0.357 0.565 0.692 0.785 0.863 -0.425 -0.389 -0.360 -0.335 -0.320 -0.311 -0.293 -0.243 -0.129 0.086 0.412 0.845 1.283 1.556 1.420 0.797 0.094 -0.098 1.259 3.746 3.730 1.267 0.059 -0.169 0.163 0.557 0.460 -0.086 -0.961 -2.606 -7.495 -11.867 -9.437 -3.585 -0.555 0.356 0.673 0.823 0.924 1.020 1.075 src/autodock/Tests/1pgp_about_auto_gals.dpf0000666000017400001520000000300512062274533017327 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 1 parameter_file AD4.1_bound.dat # New parameter library intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule #about 22.894 28.598 40.259 # small molecule center torsdof 6 rmstol 2.0 # cluster_tolerance/A ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation set_ga # set the above parameters for GA or LGA set_psw1 # set the above Pseudo Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_rigid.gpf0000666000017400001520000000176411566761567015312 0ustar mpmglnpts 40 40 40 # num.grid points in xyz gridfld 1pgp_rigid.maps.fld # grid_data_file spacing 0.375 # spacing(A) receptor_types A C HD N NA OA P S SA # receptor atom types ligand_types P C OA HD N # ligand atom types receptor 1pgp_rigid.pdbqt # macromolecule gridcenter 23.429 29.822 39.602 # xyz-coordinates or auto smooth 0.5 # store minimum energy w/in rad(A) map 1pgp_rigid.P.map # atom-specific affinity map map 1pgp_rigid.C.map # atom-specific affinity map map 1pgp_rigid.OA.map # atom-specific affinity map map 1pgp_rigid.HD.map # atom-specific affinity map map 1pgp_rigid.N.map # atom-specific affinity map elecmap 1pgp_rigid.e.map # electrostatic potential map dsolvmap 1pgp_rigid.d.map # desolvation potential map dielectric -0.1465 # <0, AD4 distance-dep.diel;>0, constant src/autodock/Tests/1pgp_about_auto_local_only.dpf0000666000017400001520000000244212037046154020536 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 1 parameter_file AD4.1_bound.dat # New parameter library intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule #about 22.894 28.598 40.259 # small molecule center torsdof 6 rmstol 2.0 # cluster_tolerance/A sw_max_its 1000 # iterations of Solis & Wets local search ls_search_freq 1.0 # probability of performing local search on individual set_psw1 # set the above Pseudo Solis & Wets parameters do_local_only 1 # do this many LS runs analysis src/autodock/Tests/1pgp_rigid.maps.fld0000666000017400001520000000307511566761567016237 0ustar mpmgl# AVS field file # # AutoDock Atomic Affinity and Electrostatic Grids # # Created by ../../autogrid/i86Linux2/autogrid4. # #SPACING 0.375 #NELEMENTS 40 40 40 #CENTER 23.429 29.822 39.602 #MACROMOLECULE 1pgp_rigid.pdbqt #GRID_PARAMETER_FILE 1pgp_rigid.gpf # ndim=3 # number of dimensions in the field dim1=41 # number of x-elements dim2=41 # number of y-elements dim3=41 # number of z-elements nspace=3 # number of physical coordinates per point veclen=7 # number of affinity values at each point data=float # data type (byte, integer, float, double) field=uniform # field type (uniform, rectilinear, irregular) coord 1 file=1pgp_rigid.maps.xyz filetype=ascii offset=0 coord 2 file=1pgp_rigid.maps.xyz filetype=ascii offset=2 coord 3 file=1pgp_rigid.maps.xyz filetype=ascii offset=4 label=P-affinity # component label for variable 1 label=C-affinity # component label for variable 2 label=OA-affinity # component label for variable 3 label=HD-affinity # component label for variable 4 label=N-affinity # component label for variable 5 label=Electrostatics # component label for variable 5 label=Desolvation # component label for variable 6 # # location of affinity grid files and how to read them # variable 1 file=1pgp_rigid.P.map filetype=ascii skip=6 variable 2 file=1pgp_rigid.C.map filetype=ascii skip=6 variable 3 file=1pgp_rigid.OA.map filetype=ascii skip=6 variable 4 file=1pgp_rigid.HD.map filetype=ascii skip=6 variable 5 file=1pgp_rigid.N.map filetype=ascii skip=6 variable 6 file=1pgp_rigid.e.map filetype=ascii skip=6 variable 7 file=1pgp_rigid.d.map filetype=ascii skip=6 src/autodock/Tests/1pgp_about_auto_simanneal.dpf0000666000017400001520000000215012037046154020346 0ustar mpmglautodock_parameter_version 4.2 # used by autodock to validate parameter set outlev 1 intelec # calculate internal electrostatics seed 28641 1106107140 # seeds for random generator ligand_types P C HD OA # atoms types in ligand fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.P.map # atom-specific affinity map map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule #about 23.407 29.2817 39.8079 # small molecule center rmstol 2.0 # cluster_tolerance/A extnrg 1000.0 # external grid energy e0max 10.0 1000 # max initial energy; max number of retries cycles 2 simanneal 2 analysis # perform a ranked cluster analysis src/autodock/Tests/1pgp_rigid.maps.xyz0000666000017400001520000000005211566761567016314 0ustar mpmgl15.929 30.929 22.322 37.322 32.102 47.102 src/autodock/Tests/1pgp_about_only.dpf0000666000017400001520000000312112037046154016327 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center torsdof 6 rmstol 2.0 # cluster_tolerance/A ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search set_psw1 # set the above Pseudo Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_rigid.pdbqt0000666000017400001520000256742011566761567015660 0ustar mpmglATOM 1 N ALA 1 1 1.619 1.923 43.429 1.00 51.62 -0.067 N ATOM 2 HT1 ALA 1 1 2.230 1.296 42.868 1.00 0.00 0.257 HD ATOM 3 HT2 ALA 1 1 2.152 2.288 44.244 1.00 0.00 0.257 HD ATOM 4 HT3 ALA 1 1 0.792 1.390 43.766 1.00 0.00 0.257 HD ATOM 5 CA ALA 1 1 1.166 3.059 42.585 1.00 51.96 0.270 C ATOM 6 CB ALA 1 1 0.375 2.514 41.403 1.00 48.65 0.050 C ATOM 7 C ALA 1 1 0.282 3.914 43.495 1.00 54.69 0.248 C ATOM 8 O ALA 1 1 -0.752 3.430 43.953 1.00 56.79 -0.271 OA ATOM 9 N GLN 1 2 0.718 5.146 43.786 1.00 54.45 -0.346 N ATOM 10 HN GLN 1 2 1.562 5.397 43.311 1.00 0.00 0.163 HD ATOM 11 CA GLN 1 2 0.083 6.103 44.701 1.00 47.43 0.177 C ATOM 12 CB GLN 1 2 0.446 5.774 46.149 1.00 49.82 0.044 C ATOM 13 CG GLN 1 2 -0.385 6.453 47.213 1.00 54.95 0.105 C ATOM 14 CD GLN 1 2 -1.507 5.547 47.672 1.00 58.80 0.215 C ATOM 15 OE1 GLN 1 2 -1.548 5.186 48.845 1.00 62.09 -0.274 OA ATOM 16 NE2 GLN 1 2 -2.422 5.110 46.817 1.00 61.09 -0.370 N ATOM 17 1HE2 GLN 1 2 -3.156 4.512 47.139 1.00 0.00 0.159 HD ATOM 18 2HE2 GLN 1 2 -2.372 5.382 45.856 1.00 0.00 0.159 HD ATOM 19 C GLN 1 2 0.656 7.474 44.347 1.00 43.03 0.241 C ATOM 20 O GLN 1 2 -0.086 8.437 44.177 1.00 41.73 -0.271 OA ATOM 21 N ALA 1 3 1.985 7.538 44.253 1.00 40.62 -0.346 N ATOM 22 HN ALA 1 3 2.498 6.698 44.431 1.00 0.00 0.163 HD ATOM 23 CA ALA 1 3 2.699 8.766 43.906 1.00 38.33 0.172 C ATOM 24 CB ALA 1 3 4.113 8.661 44.441 1.00 33.54 0.042 C ATOM 25 C ALA 1 3 2.715 9.031 42.398 1.00 37.80 0.240 C ATOM 26 O ALA 1 3 2.840 8.116 41.568 1.00 41.41 -0.271 OA ATOM 27 N ASP 1 4 2.496 10.290 42.078 1.00 37.53 -0.346 N ATOM 28 HN ASP 1 4 2.283 10.922 42.823 1.00 0.00 0.163 HD ATOM 29 CA ASP 1 4 2.552 10.779 40.708 1.00 37.41 0.186 C ATOM 30 CB ASP 1 4 1.879 12.146 40.580 1.00 36.22 0.147 C ATOM 31 CG ASP 1 4 0.405 12.091 40.879 1.00 38.99 0.175 C ATOM 32 OD1 ASP 1 4 -0.366 11.626 40.013 1.00 41.04 -0.648 OA ATOM 33 OD2 ASP 1 4 0.013 12.511 41.981 1.00 39.65 -0.648 OA ATOM 34 C ASP 1 4 3.999 10.924 40.239 1.00 37.03 0.241 C ATOM 35 O ASP 1 4 4.267 10.783 39.047 1.00 36.64 -0.271 OA ATOM 36 N ILE 1 5 4.930 11.257 41.139 1.00 34.33 -0.346 N ATOM 37 HN ILE 1 5 4.667 11.352 42.099 1.00 0.00 0.163 HD ATOM 38 CA ILE 1 5 6.307 11.480 40.744 1.00 31.96 0.180 C ATOM 39 CB ILE 1 5 6.361 12.952 40.180 1.00 30.81 0.013 C ATOM 40 CG2 ILE 1 5 5.989 13.964 41.252 1.00 32.51 0.012 C ATOM 41 CG1 ILE 1 5 7.749 13.234 39.630 1.00 31.18 0.002 C ATOM 42 CD1 ILE 1 5 7.883 14.647 39.062 1.00 0.00 0.005 C ATOM 43 C ILE 1 5 7.206 11.219 41.952 1.00 29.96 0.241 C ATOM 44 O ILE 1 5 6.722 11.226 43.090 1.00 32.95 -0.271 OA ATOM 45 N ALA 1 6 8.467 10.916 41.716 1.00 27.59 -0.346 N ATOM 46 HN ALA 1 6 8.742 10.812 40.760 1.00 0.00 0.163 HD ATOM 47 CA ALA 1 6 9.447 10.733 42.774 1.00 24.49 0.172 C ATOM 48 CB ALA 1 6 10.003 9.329 42.702 1.00 23.13 0.042 C ATOM 49 C ALA 1 6 10.555 11.748 42.546 1.00 25.35 0.240 C ATOM 50 O ALA 1 6 10.800 12.098 41.383 1.00 29.87 -0.271 OA ATOM 51 N LEU 1 7 11.232 12.219 43.579 1.00 25.57 -0.346 N ATOM 52 HN LEU 1 7 11.000 11.867 44.485 1.00 0.00 0.163 HD ATOM 53 CA LEU 1 7 12.298 13.221 43.487 1.00 22.55 0.177 C ATOM 54 CB LEU 1 7 11.827 14.545 44.120 1.00 22.06 0.038 C ATOM 55 CG LEU 1 7 12.559 15.906 44.246 1.00 23.93 -0.020 C ATOM 56 CD1 LEU 1 7 14.002 15.735 44.654 1.00 23.04 0.009 C ATOM 57 CD2 LEU 1 7 12.439 16.630 42.935 1.00 25.59 0.009 C ATOM 58 C LEU 1 7 13.365 12.557 44.330 1.00 22.06 0.241 C ATOM 59 O LEU 1 7 13.074 12.144 45.454 1.00 23.68 -0.271 OA ATOM 60 N ILE 1 8 14.554 12.390 43.788 1.00 27.29 -0.346 N ATOM 61 HN ILE 1 8 14.673 12.636 42.826 1.00 0.00 0.163 HD ATOM 62 CA ILE 1 8 15.678 11.866 44.543 1.00 26.29 0.180 C ATOM 63 CB ILE 1 8 16.460 10.744 43.800 1.00 26.20 0.013 C ATOM 64 CG2 ILE 1 8 17.551 10.240 44.747 1.00 24.26 0.012 C ATOM 65 CG1 ILE 1 8 15.547 9.580 43.402 1.00 28.49 0.002 C ATOM 66 CD1 ILE 1 8 16.296 8.466 42.670 1.00 0.00 0.005 C ATOM 67 C ILE 1 8 16.591 13.073 44.695 1.00 25.95 0.241 C ATOM 68 O ILE 1 8 16.861 13.738 43.685 1.00 25.31 -0.271 OA ATOM 69 N GLY 1 9 16.986 13.334 45.944 1.00 28.64 -0.351 N ATOM 70 HN GLY 1 9 16.628 12.752 46.674 1.00 0.00 0.163 HD ATOM 71 CA GLY 1 9 17.906 14.421 46.268 1.00 30.49 0.225 C ATOM 72 C GLY 1 9 17.281 15.467 47.175 1.00 32.80 0.236 C ATOM 73 O GLY 1 9 16.771 16.504 46.736 1.00 32.34 -0.272 OA ATOM 74 N LEU 1 10 17.397 15.242 48.479 1.00 34.42 -0.346 N ATOM 75 HN LEU 1 10 17.936 14.463 48.800 1.00 0.00 0.163 HD ATOM 76 CA LEU 1 10 16.747 16.119 49.446 1.00 33.74 0.177 C ATOM 77 CB LEU 1 10 16.177 15.242 50.575 1.00 28.59 0.038 C ATOM 78 CG LEU 1 10 15.111 14.208 50.204 1.00 27.09 -0.020 C ATOM 79 CD1 LEU 1 10 14.525 13.680 51.493 1.00 26.38 0.009 C ATOM 80 CD2 LEU 1 10 14.013 14.816 49.350 1.00 23.20 0.009 C ATOM 81 C LEU 1 10 17.578 17.273 50.019 1.00 33.78 0.241 C ATOM 82 O LEU 1 10 17.701 17.473 51.226 1.00 37.75 -0.271 OA ATOM 83 N ALA 1 11 18.206 18.043 49.146 1.00 34.05 -0.346 N ATOM 84 HN ALA 1 11 18.273 17.755 48.191 1.00 0.00 0.163 HD ATOM 85 CA ALA 1 11 18.804 19.314 49.567 1.00 32.90 0.172 C ATOM 86 CB ALA 1 11 19.844 19.753 48.541 1.00 31.49 0.042 C ATOM 87 C ALA 1 11 17.605 20.287 49.613 1.00 34.30 0.240 C ATOM 88 O ALA 1 11 16.475 19.908 49.260 1.00 35.13 -0.271 OA ATOM 89 N VAL 1 12 17.820 21.553 49.955 1.00 35.77 -0.346 N ATOM 90 HN VAL 1 12 18.756 21.856 50.135 1.00 0.00 0.163 HD ATOM 91 CA VAL 1 12 16.715 22.521 50.076 1.00 34.11 0.180 C ATOM 92 CB VAL 1 12 17.210 23.908 50.573 1.00 31.88 0.009 C ATOM 93 CG1 VAL 1 12 16.009 24.669 51.096 1.00 26.09 0.012 C ATOM 94 CG2 VAL 1 12 18.291 23.762 51.639 1.00 33.52 0.012 C ATOM 95 C VAL 1 12 15.990 22.723 48.732 1.00 32.87 0.241 C ATOM 96 O VAL 1 12 14.763 22.842 48.724 1.00 33.72 -0.271 OA ATOM 97 N MET 1 13 16.715 22.727 47.612 1.00 31.96 -0.346 N ATOM 98 HN MET 1 13 17.709 22.670 47.707 1.00 0.00 0.163 HD ATOM 99 CA MET 1 13 16.113 22.810 46.273 1.00 33.32 0.177 C ATOM 100 CB MET 1 13 17.178 22.708 45.176 1.00 37.58 0.045 C ATOM 101 CG MET 1 13 17.773 23.997 44.647 1.00 42.24 0.076 C ATOM 102 SD MET 1 13 16.650 24.886 43.550 1.00 47.21 -0.173 SA ATOM 103 CE MET 1 13 17.096 24.186 41.963 1.00 46.01 0.089 C ATOM 104 C MET 1 13 15.100 21.692 46.040 1.00 29.97 0.240 C ATOM 105 O MET 1 13 13.986 21.979 45.617 1.00 33.05 -0.271 OA ATOM 106 N GLY 1 14 15.471 20.461 46.390 1.00 26.94 -0.351 N ATOM 107 HN GLY 1 14 16.383 20.378 46.792 1.00 0.00 0.163 HD ATOM 108 CA GLY 1 14 14.647 19.279 46.222 1.00 24.08 0.225 C ATOM 109 C GLY 1 14 13.408 19.347 47.075 1.00 25.46 0.236 C ATOM 110 O GLY 1 14 12.290 19.203 46.576 1.00 24.48 -0.272 OA ATOM 111 N GLN 1 15 13.619 19.641 48.354 1.00 23.75 -0.346 N ATOM 112 HN GLN 1 15 14.564 19.795 48.642 1.00 0.00 0.163 HD ATOM 113 CA GLN 1 15 12.540 19.744 49.326 1.00 24.41 0.177 C ATOM 114 CB GLN 1 15 13.037 20.156 50.700 1.00 26.87 0.044 C ATOM 115 CG GLN 1 15 14.011 19.241 51.398 1.00 33.19 0.105 C ATOM 116 CD GLN 1 15 14.266 19.784 52.773 1.00 35.86 0.215 C ATOM 117 OE1 GLN 1 15 14.551 20.964 52.940 1.00 42.11 -0.274 OA ATOM 118 NE2 GLN 1 15 14.126 18.972 53.797 1.00 39.76 -0.370 N ATOM 119 1HE2 GLN 1 15 14.290 19.310 54.724 1.00 0.00 0.159 HD ATOM 120 2HE2 GLN 1 15 13.856 18.022 53.642 1.00 0.00 0.159 HD ATOM 121 C GLN 1 15 11.516 20.780 48.906 1.00 25.25 0.241 C ATOM 122 O GLN 1 15 10.314 20.484 48.941 1.00 25.33 -0.271 OA ATOM 123 N ASN 1 16 11.977 21.950 48.471 1.00 25.38 -0.346 N ATOM 124 HN ASN 1 16 12.965 22.100 48.427 1.00 0.00 0.163 HD ATOM 125 CA ASN 1 16 11.065 23.010 48.060 1.00 28.05 0.185 C ATOM 126 CB ASN 1 16 11.838 24.301 47.776 1.00 30.00 0.137 C ATOM 127 CG ASN 1 16 12.174 25.039 49.064 1.00 32.34 0.217 C ATOM 128 OD1 ASN 1 16 11.440 25.018 50.059 1.00 30.21 -0.274 OA ATOM 129 ND2 ASN 1 16 13.304 25.721 49.071 1.00 35.22 -0.370 N ATOM 130 1HD2 ASN 1 16 13.574 26.225 49.892 1.00 0.00 0.159 HD ATOM 131 2HD2 ASN 1 16 13.883 25.729 48.256 1.00 0.00 0.159 HD ATOM 132 C ASN 1 16 10.245 22.628 46.832 1.00 29.14 0.241 C ATOM 133 O ASN 1 16 9.038 22.888 46.786 1.00 28.92 -0.271 OA ATOM 134 N LEU 1 17 10.852 21.945 45.870 1.00 28.80 -0.346 N ATOM 135 HN LEU 1 17 11.822 21.728 45.981 1.00 0.00 0.163 HD ATOM 136 CA LEU 1 17 10.174 21.498 44.663 1.00 28.36 0.177 C ATOM 137 CB LEU 1 17 11.243 20.964 43.704 1.00 29.91 0.038 C ATOM 138 CG LEU 1 17 11.183 21.324 42.218 1.00 29.00 -0.020 C ATOM 139 CD1 LEU 1 17 10.931 22.807 41.997 1.00 28.67 0.009 C ATOM 140 CD2 LEU 1 17 12.525 20.936 41.611 1.00 29.98 0.009 C ATOM 141 C LEU 1 17 9.134 20.437 45.029 1.00 28.54 0.241 C ATOM 142 O LEU 1 17 8.020 20.480 44.499 1.00 28.78 -0.271 OA ATOM 143 N ILE 1 18 9.432 19.524 45.950 1.00 28.12 -0.346 N ATOM 144 HN ILE 1 18 10.355 19.550 46.333 1.00 0.00 0.163 HD ATOM 145 CA ILE 1 18 8.485 18.514 46.408 1.00 28.69 0.180 C ATOM 146 CB ILE 1 18 9.139 17.553 47.451 1.00 26.73 0.013 C ATOM 147 CG2 ILE 1 18 8.093 16.636 48.068 1.00 28.49 0.012 C ATOM 148 CG1 ILE 1 18 10.196 16.705 46.755 1.00 24.55 0.002 C ATOM 149 CD1 ILE 1 18 10.891 15.730 47.706 1.00 0.00 0.005 C ATOM 150 C ILE 1 18 7.283 19.219 47.041 1.00 29.48 0.241 C ATOM 151 O ILE 1 18 6.148 18.940 46.659 1.00 34.44 -0.271 OA ATOM 152 N LEU 1 19 7.523 20.136 47.969 1.00 27.93 -0.346 N ATOM 153 HN LEU 1 19 8.474 20.300 48.227 1.00 0.00 0.163 HD ATOM 154 CA LEU 1 19 6.489 20.920 48.637 1.00 25.85 0.177 C ATOM 155 CB LEU 1 19 7.216 21.838 49.660 1.00 26.07 0.038 C ATOM 156 CG LEU 1 19 7.341 21.515 51.190 1.00 24.49 -0.020 C ATOM 157 CD1 LEU 1 19 7.275 20.038 51.466 1.00 26.27 0.009 C ATOM 158 CD2 LEU 1 19 8.672 22.022 51.703 1.00 21.03 0.009 C ATOM 159 C LEU 1 19 5.642 21.701 47.605 1.00 23.79 0.241 C ATOM 160 O LEU 1 19 4.408 21.618 47.638 1.00 23.03 -0.271 OA ATOM 161 N ASN 1 20 6.257 22.361 46.636 1.00 25.06 -0.346 N ATOM 162 HN ASN 1 20 7.256 22.355 46.669 1.00 0.00 0.163 HD ATOM 163 CA ASN 1 20 5.567 23.075 45.554 1.00 27.12 0.185 C ATOM 164 CB ASN 1 20 6.594 23.710 44.587 1.00 29.28 0.137 C ATOM 165 CG ASN 1 20 6.030 24.686 43.536 1.00 33.50 0.217 C ATOM 166 OD1 ASN 1 20 4.844 24.663 43.171 1.00 33.10 -0.274 OA ATOM 167 ND2 ASN 1 20 6.852 25.547 42.960 1.00 30.52 -0.370 N ATOM 168 1HD2 ASN 1 20 6.500 26.186 42.276 1.00 0.00 0.159 HD ATOM 169 2HD2 ASN 1 20 7.820 25.553 43.212 1.00 0.00 0.159 HD ATOM 170 C ASN 1 20 4.653 22.119 44.774 1.00 27.02 0.241 C ATOM 171 O ASN 1 20 3.471 22.427 44.541 1.00 32.19 -0.271 OA ATOM 172 N MET 1 21 5.145 20.931 44.430 1.00 28.46 -0.346 N ATOM 173 HN MET 1 21 6.094 20.731 44.673 1.00 0.00 0.163 HD ATOM 174 CA MET 1 21 4.351 19.930 43.721 1.00 30.81 0.177 C ATOM 175 CB MET 1 21 5.217 18.708 43.371 1.00 29.64 0.045 C ATOM 176 CG MET 1 21 6.289 18.951 42.305 1.00 32.25 0.076 C ATOM 177 SD MET 1 21 7.114 17.476 41.665 1.00 30.29 -0.173 SA ATOM 178 CE MET 1 21 8.541 17.302 42.727 1.00 29.66 0.089 C ATOM 179 C MET 1 21 3.147 19.490 44.558 1.00 32.19 0.241 C ATOM 180 O MET 1 21 1.996 19.454 44.089 1.00 36.10 -0.271 OA ATOM 181 N ASN 1 22 3.406 19.234 45.827 1.00 30.53 -0.346 N ATOM 182 HN ASN 1 22 4.352 19.333 46.135 1.00 0.00 0.163 HD ATOM 183 CA ASN 1 22 2.372 18.819 46.776 1.00 35.10 0.185 C ATOM 184 CB ASN 1 22 3.082 18.510 48.120 1.00 34.41 0.137 C ATOM 185 CG ASN 1 22 2.171 18.382 49.308 1.00 34.62 0.217 C ATOM 186 OD1 ASN 1 22 1.555 17.349 49.547 1.00 36.58 -0.274 OA ATOM 187 ND2 ASN 1 22 2.083 19.425 50.112 1.00 37.78 -0.370 N ATOM 188 1HD2 ASN 1 22 1.488 19.383 50.915 1.00 0.00 0.159 HD ATOM 189 2HD2 ASN 1 22 2.612 20.250 49.913 1.00 0.00 0.159 HD ATOM 190 C ASN 1 22 1.296 19.921 46.900 1.00 36.50 0.241 C ATOM 191 O ASN 1 22 0.104 19.596 46.806 1.00 39.23 -0.271 OA ATOM 192 N ASP 1 23 1.680 21.220 46.983 1.00 33.52 -0.345 N ATOM 193 HN ASP 1 23 2.666 21.379 47.030 1.00 0.00 0.163 HD ATOM 194 CA ASP 1 23 0.756 22.360 47.007 1.00 27.44 0.186 C ATOM 195 CB ASP 1 23 1.490 23.677 47.111 1.00 29.11 0.147 C ATOM 196 CG ASP 1 23 2.205 23.919 48.411 1.00 29.53 0.175 C ATOM 197 OD1 ASP 1 23 2.244 23.018 49.277 1.00 31.51 -0.648 OA ATOM 198 OD2 ASP 1 23 2.730 25.034 48.565 1.00 33.07 -0.648 OA ATOM 199 C ASP 1 23 -0.104 22.482 45.765 1.00 25.52 0.241 C ATOM 200 O ASP 1 23 -0.964 23.351 45.735 1.00 27.13 -0.271 OA ATOM 201 N HSD 1 24 0.188 21.711 44.729 1.00 26.79 -0.346 N ATOM 202 HN HSD 1 24 0.970 21.097 44.838 1.00 0.00 0.163 HD ATOM 203 CA HSD 1 24 -0.552 21.718 43.486 1.00 30.56 0.182 C ATOM 204 CB HSD 1 24 0.408 22.028 42.330 1.00 28.92 0.093 C ATOM 205 CG HSD 1 24 0.747 23.487 42.228 1.00 25.49 0.030 A ATOM 206 CD2 HSD 1 24 0.096 24.458 41.547 1.00 24.53 0.143 A ATOM 207 ND1 HSD 1 24 1.804 24.114 42.865 1.00 21.98 -0.353 N ATOM 208 HD1 HSD 1 24 2.475 23.696 43.444 1.00 0.00 0.166 HD ATOM 209 CE1 HSD 1 24 1.794 25.404 42.581 1.00 25.64 0.207 A ATOM 210 NE2 HSD 1 24 0.763 25.625 41.783 1.00 24.93 -0.254 NA ATOM 211 C HSD 1 24 -1.255 20.390 43.268 1.00 34.05 0.241 C ATOM 212 O HSD 1 24 -1.742 20.136 42.163 1.00 38.69 -0.271 OA ATOM 213 N GLY 1 25 -1.340 19.575 44.320 1.00 35.74 -0.351 N ATOM 214 HN GLY 1 25 -0.855 19.830 45.157 1.00 0.00 0.163 HD ATOM 215 CA GLY 1 25 -2.111 18.341 44.278 1.00 33.32 0.225 C ATOM 216 C GLY 1 25 -1.482 17.144 43.603 1.00 31.50 0.236 C ATOM 217 O GLY 1 25 -2.206 16.287 43.097 1.00 34.88 -0.272 OA ATOM 218 N PHE 1 26 -0.164 17.059 43.650 1.00 32.01 -0.346 N ATOM 219 HN PHE 1 26 0.314 17.820 44.088 1.00 0.00 0.163 HD ATOM 220 CA PHE 1 26 0.598 15.941 43.109 1.00 31.55 0.180 C ATOM 221 CB PHE 1 26 1.715 16.472 42.163 1.00 25.83 0.073 C ATOM 222 CG PHE 1 26 1.185 17.140 40.914 1.00 22.08 -0.056 A ATOM 223 CD1 PHE 1 26 0.371 16.433 39.995 1.00 21.54 0.007 A ATOM 224 CD2 PHE 1 26 1.411 18.516 40.691 1.00 23.66 0.007 A ATOM 225 CE1 PHE 1 26 -0.194 17.092 38.892 1.00 22.02 0.001 A ATOM 226 CE2 PHE 1 26 0.843 19.171 39.588 1.00 19.10 0.001 A ATOM 227 CZ PHE 1 26 0.041 18.462 38.691 1.00 20.20 0.000 A ATOM 228 C PHE 1 26 1.204 15.198 44.306 1.00 34.03 0.241 C ATOM 229 O PHE 1 26 1.809 15.844 45.174 1.00 34.41 -0.271 OA ATOM 230 N VAL 1 27 0.962 13.887 44.384 1.00 29.57 -0.346 N ATOM 231 HN VAL 1 27 0.368 13.469 43.696 1.00 0.00 0.163 HD ATOM 232 CA VAL 1 27 1.527 13.038 45.430 1.00 27.37 0.180 C ATOM 233 CB VAL 1 27 0.666 11.744 45.604 1.00 27.24 0.009 C ATOM 234 CG1 VAL 1 27 1.289 10.806 46.631 1.00 20.33 0.012 C ATOM 235 CG2 VAL 1 27 -0.718 12.128 46.121 1.00 26.06 0.012 C ATOM 236 C VAL 1 27 2.961 12.686 45.006 1.00 29.86 0.241 C ATOM 237 O VAL 1 27 3.166 12.068 43.957 1.00 30.94 -0.271 OA ATOM 238 N VAL 1 28 3.938 13.081 45.812 1.00 28.84 -0.346 N ATOM 239 HN VAL 1 28 3.684 13.506 46.681 1.00 0.00 0.163 HD ATOM 240 CA VAL 1 28 5.356 12.935 45.511 1.00 29.45 0.180 C ATOM 241 CB VAL 1 28 6.186 14.242 45.761 1.00 29.71 0.009 C ATOM 242 CG1 VAL 1 28 7.635 14.058 45.341 1.00 27.63 0.012 C ATOM 243 CG2 VAL 1 28 5.643 15.381 44.913 1.00 32.62 0.012 C ATOM 244 C VAL 1 28 5.876 11.894 46.472 1.00 31.63 0.241 C ATOM 245 O VAL 1 28 5.395 11.832 47.600 1.00 31.68 -0.271 OA ATOM 246 N CYS 1 29 6.815 11.080 46.011 1.00 33.56 -0.345 N ATOM 247 HN CYS 1 29 7.034 11.156 45.038 1.00 0.00 0.163 HD ATOM 248 CA CYS 1 29 7.517 10.112 46.836 1.00 32.18 0.185 C ATOM 249 CB CYS 1 29 7.462 8.739 46.181 1.00 32.25 0.105 C ATOM 250 SG CYS 1 29 8.250 7.439 47.157 1.00 30.43 -0.180 SA ATOM 251 HG CYS 1 29 8.154 6.276 46.509 1.00 0.00 0.101 HD ATOM 252 C CYS 1 29 8.949 10.667 46.860 1.00 33.22 0.241 C ATOM 253 O CYS 1 29 9.545 10.942 45.809 1.00 34.02 -0.271 OA ATOM 254 N ALA 1 30 9.425 10.941 48.060 1.00 30.73 -0.346 N ATOM 255 HN ALA 1 30 8.829 10.734 48.836 1.00 0.00 0.163 HD ATOM 256 CA ALA 1 30 10.737 11.512 48.292 1.00 29.80 0.172 C ATOM 257 CB ALA 1 30 10.672 12.433 49.505 1.00 32.90 0.042 C ATOM 258 C ALA 1 30 11.746 10.416 48.539 1.00 28.22 0.240 C ATOM 259 O ALA 1 30 11.408 9.455 49.232 1.00 35.33 -0.271 OA ATOM 260 N PHE 1 31 12.969 10.636 48.083 1.00 31.71 -0.346 N ATOM 261 HN PHE 1 31 13.108 11.457 47.530 1.00 0.00 0.163 HD ATOM 262 CA PHE 1 31 14.087 9.749 48.351 1.00 31.65 0.180 C ATOM 263 CB PHE 1 31 14.186 8.691 47.275 1.00 32.48 0.073 C ATOM 264 CG PHE 1 31 15.066 7.558 47.691 1.00 34.26 -0.056 A ATOM 265 CD1 PHE 1 31 14.600 6.672 48.668 1.00 34.57 0.007 A ATOM 266 CD2 PHE 1 31 16.359 7.387 47.160 1.00 35.28 0.007 A ATOM 267 CE1 PHE 1 31 15.413 5.631 49.113 1.00 33.40 0.001 A ATOM 268 CE2 PHE 1 31 17.165 6.336 47.615 1.00 33.33 0.001 A ATOM 269 CZ PHE 1 31 16.700 5.456 48.590 1.00 30.69 0.000 A ATOM 270 C PHE 1 31 15.383 10.555 48.371 1.00 33.20 0.241 C ATOM 271 O PHE 1 31 15.458 11.630 47.768 1.00 33.90 -0.271 OA ATOM 272 N ASN 1 32 16.406 10.035 49.043 1.00 35.67 -0.346 N ATOM 273 HN ASN 1 32 16.221 9.164 49.499 1.00 0.00 0.163 HD ATOM 274 CA ASN 1 32 17.732 10.642 49.147 1.00 34.83 0.185 C ATOM 275 CB ASN 1 32 17.782 11.568 50.373 1.00 32.38 0.137 C ATOM 276 CG ASN 1 32 19.029 12.405 50.368 1.00 30.41 0.217 C ATOM 277 OD1 ASN 1 32 19.268 13.128 49.400 1.00 32.42 -0.274 OA ATOM 278 ND2 ASN 1 32 19.827 12.339 51.413 1.00 30.97 -0.370 N ATOM 279 1HD2 ASN 1 32 20.663 12.887 51.433 1.00 0.00 0.159 HD ATOM 280 2HD2 ASN 1 32 19.591 11.741 52.179 1.00 0.00 0.159 HD ATOM 281 C ASN 1 32 18.760 9.513 49.302 1.00 38.47 0.241 C ATOM 282 O ASN 1 32 18.390 8.437 49.784 1.00 35.52 -0.271 OA ATOM 283 N ARG 1 33 20.019 9.749 48.917 1.00 42.59 -0.346 N ATOM 284 HN ARG 1 33 20.174 10.651 48.514 1.00 0.00 0.163 HD ATOM 285 CA ARG 1 33 21.138 8.804 49.045 1.00 44.38 0.176 C ATOM 286 CB ARG 1 33 22.417 9.468 48.518 1.00 48.50 0.036 C ATOM 287 CG ARG 1 33 23.738 8.714 48.481 1.00 54.42 0.023 C ATOM 288 CD ARG 1 33 24.089 8.396 47.030 1.00 61.08 0.138 C ATOM 289 NE ARG 1 33 25.511 8.580 46.711 1.00 66.87 -0.227 N ATOM 290 HE ARG 1 33 26.188 7.935 47.066 1.00 0.00 0.177 HD ATOM 291 CZ ARG 1 33 26.016 9.569 45.958 1.00 68.88 0.665 C ATOM 292 NH1 ARG 1 33 25.239 10.502 45.416 1.00 70.92 -0.235 N ATOM 293 1HH1 ARG 1 33 25.643 11.228 44.859 1.00 0.00 0.174 HD ATOM 294 2HH1 ARG 1 33 24.250 10.478 45.565 1.00 0.00 0.174 HD ATOM 295 NH2 ARG 1 33 27.327 9.638 45.749 1.00 68.84 -0.235 N ATOM 296 1HH2 ARG 1 33 27.706 10.374 45.188 1.00 0.00 0.174 HD ATOM 297 2HH2 ARG 1 33 27.934 8.954 46.153 1.00 0.00 0.174 HD ATOM 298 C ARG 1 33 21.277 8.461 50.529 1.00 43.97 0.241 C ATOM 299 O ARG 1 33 21.255 7.297 50.909 1.00 47.56 -0.271 OA ATOM 300 N THR 1 34 21.419 9.435 51.411 1.00 40.92 -0.344 N ATOM 301 HN THR 1 34 21.485 10.381 51.092 1.00 0.00 0.163 HD ATOM 302 CA THR 1 34 21.480 9.148 52.827 1.00 37.08 0.205 C ATOM 303 CB THR 1 34 22.264 10.285 53.455 1.00 37.78 0.146 C ATOM 304 OG1 THR 1 34 23.458 10.526 52.677 1.00 38.29 -0.393 OA ATOM 305 HG1 THR 1 34 23.919 11.239 53.099 1.00 0.00 0.210 HD ATOM 306 CG2 THR 1 34 22.624 9.934 54.879 1.00 41.22 0.042 C ATOM 307 C THR 1 34 19.995 9.106 53.199 1.00 39.17 0.243 C ATOM 308 O THR 1 34 19.327 10.142 53.292 1.00 43.36 -0.271 OA ATOM 309 N VAL 1 35 19.462 7.909 53.396 1.00 39.42 -0.346 N ATOM 310 HN VAL 1 35 20.072 7.117 53.377 1.00 0.00 0.163 HD ATOM 311 CA VAL 1 35 18.040 7.673 53.639 1.00 36.11 0.180 C ATOM 312 CB VAL 1 35 17.876 6.119 53.549 1.00 35.89 0.009 C ATOM 313 CG1 VAL 1 35 17.725 5.435 54.898 1.00 37.74 0.012 C ATOM 314 CG2 VAL 1 35 16.685 5.875 52.666 1.00 34.77 0.012 C ATOM 315 C VAL 1 35 17.460 8.281 54.925 1.00 34.94 0.241 C ATOM 316 O VAL 1 35 16.240 8.418 55.079 1.00 32.65 -0.271 OA ATOM 317 N SER 1 36 18.304 8.715 55.852 1.00 36.05 -0.344 N ATOM 318 HN SER 1 36 19.285 8.682 55.658 1.00 0.00 0.163 HD ATOM 319 CA SER 1 36 17.833 9.235 57.138 1.00 42.05 0.200 C ATOM 320 CB SER 1 36 19.050 9.420 58.089 1.00 44.72 0.199 C ATOM 321 OG SER 1 36 20.292 9.635 57.414 1.00 49.18 -0.398 OA ATOM 322 HG SER 1 36 20.954 9.733 58.086 1.00 0.00 0.209 HD ATOM 323 C SER 1 36 17.076 10.561 56.928 1.00 45.59 0.243 C ATOM 324 O SER 1 36 16.015 10.808 57.539 1.00 44.79 -0.271 OA ATOM 325 N LYS 1 37 17.614 11.325 55.955 1.00 45.61 -0.346 N ATOM 326 HN LYS 1 37 18.406 10.950 55.473 1.00 0.00 0.163 HD ATOM 327 CA LYS 1 37 17.099 12.640 55.590 1.00 42.19 0.176 C ATOM 328 CB LYS 1 37 17.955 13.290 54.495 1.00 43.19 0.035 C ATOM 329 CG LYS 1 37 19.367 13.742 54.888 1.00 47.26 0.004 C ATOM 330 CD LYS 1 37 19.785 14.957 54.031 1.00 52.70 0.027 C ATOM 331 CE LYS 1 37 21.237 15.465 54.124 1.00 56.86 0.229 C ATOM 332 NZ LYS 1 37 22.219 14.642 53.350 1.00 56.75 -0.079 N ATOM 333 HZ1 LYS 1 37 23.172 15.044 53.461 1.00 0.00 0.274 HD ATOM 334 HZ2 LYS 1 37 22.211 13.666 53.708 1.00 0.00 0.274 HD ATOM 335 HZ3 LYS 1 37 21.956 14.644 52.344 1.00 0.00 0.274 HD ATOM 336 C LYS 1 37 15.655 12.567 55.107 1.00 38.76 0.241 C ATOM 337 O LYS 1 37 14.929 13.554 55.268 1.00 37.17 -0.271 OA ATOM 338 N VAL 1 38 15.238 11.398 54.604 1.00 32.55 -0.346 N ATOM 339 HN VAL 1 38 15.885 10.638 54.540 1.00 0.00 0.163 HD ATOM 340 CA VAL 1 38 13.870 11.206 54.149 1.00 32.57 0.180 C ATOM 341 CB VAL 1 38 13.703 9.834 53.406 1.00 26.59 0.009 C ATOM 342 CG1 VAL 1 38 12.248 9.611 52.970 1.00 23.12 0.012 C ATOM 343 CG2 VAL 1 38 14.572 9.846 52.154 1.00 22.85 0.012 C ATOM 344 C VAL 1 38 12.954 11.268 55.375 1.00 36.53 0.241 C ATOM 345 O VAL 1 38 11.975 12.016 55.348 1.00 40.03 -0.271 OA ATOM 346 N ASP 1 39 13.268 10.582 56.478 1.00 41.53 -0.345 N ATOM 347 HN ASP 1 39 14.106 10.036 56.487 1.00 0.00 0.163 HD ATOM 348 CA ASP 1 39 12.407 10.618 57.669 1.00 44.04 0.186 C ATOM 349 CB ASP 1 39 12.886 9.620 58.737 1.00 44.83 0.147 C ATOM 350 CG ASP 1 39 12.643 8.185 58.319 1.00 44.18 0.175 C ATOM 351 OD1 ASP 1 39 11.527 7.868 57.849 1.00 40.34 -0.648 OA ATOM 352 OD2 ASP 1 39 13.585 7.378 58.465 1.00 48.58 -0.648 OA ATOM 353 C ASP 1 39 12.352 11.994 58.312 1.00 42.87 0.241 C ATOM 354 O ASP 1 39 11.295 12.453 58.754 1.00 46.15 -0.271 OA ATOM 355 N ASP 1 40 13.525 12.605 58.320 1.00 40.39 -0.345 N ATOM 356 HN ASP 1 40 14.289 12.087 57.935 1.00 0.00 0.163 HD ATOM 357 CA ASP 1 40 13.749 13.940 58.840 1.00 40.71 0.186 C ATOM 358 CB ASP 1 40 15.225 14.190 58.580 1.00 46.81 0.147 C ATOM 359 CG ASP 1 40 15.807 15.354 59.322 1.00 51.24 0.175 C ATOM 360 OD1 ASP 1 40 15.513 16.503 58.932 1.00 57.84 -0.648 OA ATOM 361 OD2 ASP 1 40 16.564 15.108 60.282 1.00 54.05 -0.648 OA ATOM 362 C ASP 1 40 12.797 14.917 58.121 1.00 39.78 0.241 C ATOM 363 O ASP 1 40 12.001 15.648 58.733 1.00 43.17 -0.271 OA ATOM 364 N PHE 1 41 12.759 14.857 56.810 1.00 34.73 -0.346 N ATOM 365 HN PHE 1 41 13.377 14.201 56.377 1.00 0.00 0.163 HD ATOM 366 CA PHE 1 41 11.885 15.676 55.989 1.00 30.35 0.180 C ATOM 367 CB PHE 1 41 12.198 15.368 54.536 1.00 29.54 0.073 C ATOM 368 CG PHE 1 41 11.396 16.112 53.519 1.00 28.63 -0.056 A ATOM 369 CD1 PHE 1 41 11.267 17.508 53.564 1.00 29.27 0.007 A ATOM 370 CD2 PHE 1 41 10.794 15.402 52.481 1.00 28.28 0.007 A ATOM 371 CE1 PHE 1 41 10.550 18.188 52.585 1.00 23.11 0.001 A ATOM 372 CE2 PHE 1 41 10.075 16.080 51.495 1.00 30.33 0.001 A ATOM 373 CZ PHE 1 41 9.954 17.475 51.547 1.00 22.58 0.000 A ATOM 374 C PHE 1 41 10.410 15.422 56.300 1.00 29.74 0.241 C ATOM 375 O PHE 1 41 9.659 16.381 56.530 1.00 30.73 -0.271 OA ATOM 376 N LEU 1 42 10.014 14.159 56.329 1.00 28.76 -0.346 N ATOM 377 HN LEU 1 42 10.697 13.453 56.144 1.00 0.00 0.163 HD ATOM 378 CA LEU 1 42 8.644 13.727 56.614 1.00 32.77 0.177 C ATOM 379 CB LEU 1 42 8.530 12.208 56.482 1.00 33.34 0.038 C ATOM 380 CG LEU 1 42 8.666 11.537 55.124 1.00 31.63 -0.020 C ATOM 381 CD1 LEU 1 42 8.619 10.051 55.376 1.00 33.41 0.009 C ATOM 382 CD2 LEU 1 42 7.577 11.978 54.163 1.00 27.02 0.009 C ATOM 383 C LEU 1 42 8.102 14.104 57.999 1.00 32.75 0.241 C ATOM 384 O LEU 1 42 6.891 14.261 58.168 1.00 33.81 -0.271 OA ATOM 385 N ALA 1 43 8.983 14.209 58.975 1.00 33.14 -0.346 N ATOM 386 HN ALA 1 43 9.936 13.985 58.769 1.00 0.00 0.163 HD ATOM 387 CA ALA 1 43 8.615 14.631 60.310 1.00 33.96 0.172 C ATOM 388 CB ALA 1 43 9.647 14.150 61.304 1.00 35.50 0.042 C ATOM 389 C ALA 1 43 8.509 16.142 60.415 1.00 35.89 0.240 C ATOM 390 O ALA 1 43 7.714 16.621 61.234 1.00 35.43 -0.271 OA ATOM 391 N ASN 1 44 9.357 16.834 59.649 1.00 33.57 -0.346 N ATOM 392 HN ASN 1 44 9.946 16.340 59.010 1.00 0.00 0.163 HD ATOM 393 CA ASN 1 44 9.435 18.285 59.731 1.00 32.60 0.185 C ATOM 394 CB ASN 1 44 10.905 18.679 59.817 1.00 31.87 0.137 C ATOM 395 CG ASN 1 44 11.550 18.200 61.099 1.00 32.57 0.217 C ATOM 396 OD1 ASN 1 44 11.318 18.740 62.174 1.00 38.93 -0.274 OA ATOM 397 ND2 ASN 1 44 12.373 17.175 61.071 1.00 33.07 -0.370 N ATOM 398 1HD2 ASN 1 44 12.799 16.859 61.918 1.00 0.00 0.159 HD ATOM 399 2HD2 ASN 1 44 12.567 16.719 60.202 1.00 0.00 0.159 HD ATOM 400 C ASN 1 44 8.741 18.981 58.570 1.00 35.30 0.241 C ATOM 401 O ASN 1 44 7.512 18.965 58.562 1.00 37.43 -0.271 OA ATOM 402 N GLU 1 45 9.412 19.515 57.530 1.00 37.43 -0.346 N ATOM 403 HN GLU 1 45 10.402 19.374 57.520 1.00 0.00 0.163 HD ATOM 404 CA GLU 1 45 8.767 20.276 56.438 1.00 36.11 0.177 C ATOM 405 CB GLU 1 45 9.704 20.598 55.281 1.00 36.27 0.045 C ATOM 406 CG GLU 1 45 10.885 21.492 55.562 1.00 39.70 0.116 C ATOM 407 CD GLU 1 45 12.073 20.826 56.222 1.00 42.39 0.172 C ATOM 408 OE1 GLU 1 45 12.107 19.582 56.394 1.00 46.09 -0.648 OA ATOM 409 OE2 GLU 1 45 13.009 21.573 56.554 1.00 44.78 -0.648 OA ATOM 410 C GLU 1 45 7.574 19.604 55.777 1.00 35.24 0.241 C ATOM 411 O GLU 1 45 6.660 20.302 55.362 1.00 38.74 -0.271 OA ATOM 412 N ALA 1 46 7.599 18.283 55.697 1.00 34.03 -0.346 N ATOM 413 HN ALA 1 46 8.376 17.811 56.114 1.00 0.00 0.163 HD ATOM 414 CA ALA 1 46 6.557 17.515 55.038 1.00 36.40 0.172 C ATOM 415 CB ALA 1 46 7.254 16.431 54.253 1.00 32.33 0.042 C ATOM 416 C ALA 1 46 5.512 16.924 55.987 1.00 39.80 0.240 C ATOM 417 O ALA 1 46 4.803 15.971 55.608 1.00 43.99 -0.271 OA ATOM 418 N LYS 1 47 5.362 17.426 57.211 1.00 41.63 -0.346 N ATOM 419 HN LYS 1 47 5.915 18.202 57.514 1.00 0.00 0.163 HD ATOM 420 CA LYS 1 47 4.382 16.837 58.116 1.00 42.51 0.176 C ATOM 421 CB LYS 1 47 4.753 17.177 59.561 1.00 45.27 0.035 C ATOM 422 CG LYS 1 47 4.604 16.136 60.681 1.00 47.16 0.004 C ATOM 423 CD LYS 1 47 3.198 15.945 61.233 1.00 48.85 0.027 C ATOM 424 CE LYS 1 47 3.176 15.532 62.705 1.00 50.70 0.229 C ATOM 425 NZ LYS 1 47 3.829 14.220 62.971 1.00 49.97 -0.079 N ATOM 426 HZ1 LYS 1 47 3.776 14.006 63.987 1.00 0.00 0.274 HD ATOM 427 HZ2 LYS 1 47 3.341 13.475 62.434 1.00 0.00 0.274 HD ATOM 428 HZ3 LYS 1 47 4.826 14.263 62.677 1.00 0.00 0.274 HD ATOM 429 C LYS 1 47 3.047 17.450 57.712 1.00 41.88 0.240 C ATOM 430 O LYS 1 47 2.930 18.652 57.447 1.00 43.41 -0.271 OA ATOM 431 N GLY 1 48 2.062 16.578 57.587 1.00 40.34 -0.351 N ATOM 432 HN GLY 1 48 2.267 15.608 57.719 1.00 0.00 0.163 HD ATOM 433 CA GLY 1 48 0.705 16.993 57.266 1.00 42.41 0.225 C ATOM 434 C GLY 1 48 0.468 17.275 55.799 1.00 44.12 0.236 C ATOM 435 O GLY 1 48 -0.456 18.027 55.455 1.00 47.90 -0.272 OA ATOM 436 N THR 1 49 1.313 16.676 54.951 1.00 45.85 -0.344 N ATOM 437 HN THR 1 49 2.033 16.120 55.367 1.00 0.00 0.163 HD ATOM 438 CA THR 1 49 1.234 16.793 53.491 1.00 41.59 0.205 C ATOM 439 CB THR 1 49 2.524 17.418 52.923 1.00 39.65 0.146 C ATOM 440 OG1 THR 1 49 3.673 16.762 53.444 1.00 40.63 -0.393 OA ATOM 441 HG1 THR 1 49 4.428 17.188 53.060 1.00 0.00 0.210 HD ATOM 442 CG2 THR 1 49 2.616 18.891 53.316 1.00 39.52 0.042 C ATOM 443 C THR 1 49 1.004 15.432 52.833 1.00 42.70 0.243 C ATOM 444 O THR 1 49 1.144 14.401 53.501 1.00 42.52 -0.271 OA ATOM 445 N LYS 1 50 0.698 15.438 51.540 1.00 41.85 -0.346 N ATOM 446 HN LYS 1 50 0.691 16.320 51.070 1.00 0.00 0.163 HD ATOM 447 CA LYS 1 50 0.379 14.222 50.803 1.00 42.70 0.176 C ATOM 448 CB LYS 1 50 -0.457 14.614 49.580 1.00 44.96 0.035 C ATOM 449 CG LYS 1 50 -1.860 15.099 49.903 1.00 49.39 0.004 C ATOM 450 CD LYS 1 50 -2.664 15.666 48.726 1.00 51.08 0.027 C ATOM 451 CE LYS 1 50 -4.143 15.786 49.112 1.00 53.35 0.229 C ATOM 452 NZ LYS 1 50 -4.727 17.141 48.885 1.00 58.27 -0.079 N ATOM 453 HZ1 LYS 1 50 -5.727 17.140 49.170 1.00 0.00 0.274 HD ATOM 454 HZ2 LYS 1 50 -4.206 17.842 49.450 1.00 0.00 0.274 HD ATOM 455 HZ3 LYS 1 50 -4.654 17.385 47.877 1.00 0.00 0.274 HD ATOM 456 C LYS 1 50 1.565 13.355 50.364 1.00 41.63 0.241 C ATOM 457 O LYS 1 50 1.331 12.268 49.821 1.00 42.82 -0.271 OA ATOM 458 N VAL 1 51 2.789 13.832 50.626 1.00 39.03 -0.346 N ATOM 459 HN VAL 1 51 2.856 14.686 51.142 1.00 0.00 0.163 HD ATOM 460 CA VAL 1 51 4.033 13.187 50.208 1.00 39.15 0.180 C ATOM 461 CB VAL 1 51 5.235 14.218 50.387 1.00 40.53 0.009 C ATOM 462 CG1 VAL 1 51 5.228 14.753 51.791 1.00 40.23 0.012 C ATOM 463 CG2 VAL 1 51 6.613 13.581 50.212 1.00 40.44 0.012 C ATOM 464 C VAL 1 51 4.303 11.879 50.945 1.00 41.33 0.241 C ATOM 465 O VAL 1 51 4.001 11.741 52.137 1.00 43.84 -0.271 OA ATOM 466 N LEU 1 52 4.805 10.921 50.161 1.00 41.08 -0.346 N ATOM 467 HN LEU 1 52 4.906 11.120 49.187 1.00 0.00 0.163 HD ATOM 468 CA LEU 1 52 5.214 9.606 50.636 1.00 38.41 0.177 C ATOM 469 CB LEU 1 52 4.793 8.514 49.657 1.00 39.44 0.038 C ATOM 470 CG LEU 1 52 3.404 8.528 49.013 1.00 40.90 -0.020 C ATOM 471 CD1 LEU 1 52 3.317 7.304 48.118 1.00 38.71 0.009 C ATOM 472 CD2 LEU 1 52 2.299 8.502 50.049 1.00 40.85 0.009 C ATOM 473 C LEU 1 52 6.743 9.605 50.749 1.00 36.13 0.240 C ATOM 474 O LEU 1 52 7.428 10.397 50.091 1.00 39.38 -0.271 OA ATOM 475 N GLY 1 53 7.278 8.709 51.565 1.00 31.66 -0.351 N ATOM 476 HN GLY 1 53 6.650 8.103 52.053 1.00 0.00 0.163 HD ATOM 477 CA GLY 1 53 8.708 8.581 51.769 1.00 27.05 0.225 C ATOM 478 C GLY 1 53 9.119 7.218 51.270 1.00 29.78 0.236 C ATOM 479 O GLY 1 53 8.260 6.339 51.144 1.00 32.52 -0.272 OA ATOM 480 N ALA 1 54 10.370 7.020 50.916 1.00 29.20 -0.347 N ATOM 481 HN ALA 1 54 11.007 7.789 50.975 1.00 0.00 0.163 HD ATOM 482 CA ALA 1 54 10.840 5.729 50.448 1.00 28.41 0.172 C ATOM 483 CB ALA 1 54 11.011 5.755 48.939 1.00 26.35 0.042 C ATOM 484 C ALA 1 54 12.160 5.515 51.153 1.00 28.70 0.240 C ATOM 485 O ALA 1 54 12.848 6.455 51.577 1.00 24.57 -0.271 OA ATOM 486 N HSE 1 55 12.420 4.243 51.386 1.00 29.90 -0.346 N ATOM 487 HN HSE 1 55 11.766 3.543 51.100 1.00 0.00 0.163 HD ATOM 488 CA HSE 1 55 13.649 3.852 52.055 1.00 31.89 0.182 C ATOM 489 CB HSE 1 55 13.319 3.197 53.388 1.00 32.45 0.095 C ATOM 490 CG HSE 1 55 13.173 4.225 54.459 1.00 36.48 0.053 A ATOM 491 ND1 HSE 1 55 11.973 4.555 55.049 1.00 36.17 -0.247 NA ATOM 492 CE1 HSE 1 55 12.150 5.502 55.942 1.00 38.67 0.207 C ATOM 493 NE2 HSE 1 55 13.437 5.800 55.949 1.00 38.86 -0.359 N ATOM 494 HE2 HSE 1 55 13.822 6.485 56.535 1.00 0.00 0.166 HD ATOM 495 CD2 HSE 1 55 14.102 5.025 55.042 1.00 38.31 0.116 A ATOM 496 C HSE 1 55 14.541 2.942 51.242 1.00 31.89 0.241 C ATOM 497 O HSE 1 55 15.565 2.462 51.735 1.00 33.94 -0.271 OA ATOM 498 N SER 1 56 14.153 2.743 49.991 1.00 31.03 -0.344 N ATOM 499 HN SER 1 56 13.263 3.102 49.710 1.00 0.00 0.163 HD ATOM 500 CA SER 1 56 14.973 2.031 49.038 1.00 30.24 0.200 C ATOM 501 CB SER 1 56 14.818 0.515 49.201 1.00 27.90 0.199 C ATOM 502 OG SER 1 56 13.495 0.043 49.009 1.00 29.85 -0.398 OA ATOM 503 HG SER 1 56 13.520 -0.896 49.133 1.00 0.00 0.209 HD ATOM 504 C SER 1 56 14.452 2.471 47.680 1.00 33.44 0.243 C ATOM 505 O SER 1 56 13.274 2.840 47.543 1.00 29.26 -0.271 OA ATOM 506 N LEU 1 57 15.330 2.284 46.709 1.00 35.58 -0.346 N ATOM 507 HN LEU 1 57 16.219 1.907 46.964 1.00 0.00 0.163 HD ATOM 508 CA LEU 1 57 15.111 2.580 45.309 1.00 36.72 0.177 C ATOM 509 CB LEU 1 57 16.426 2.342 44.588 1.00 37.33 0.038 C ATOM 510 CG LEU 1 57 16.985 3.365 43.609 1.00 35.62 -0.020 C ATOM 511 CD1 LEU 1 57 16.604 4.781 43.976 1.00 31.27 0.009 C ATOM 512 CD2 LEU 1 57 18.498 3.163 43.611 1.00 35.10 0.009 C ATOM 513 C LEU 1 57 14.011 1.660 44.814 1.00 38.25 0.241 C ATOM 514 O LEU 1 57 13.033 2.148 44.250 1.00 41.24 -0.271 OA ATOM 515 N GLU 1 58 14.103 0.371 45.145 1.00 38.49 -0.346 N ATOM 516 HN GLU 1 58 14.880 0.082 45.705 1.00 0.00 0.163 HD ATOM 517 CA GLU 1 58 13.109 -0.615 44.715 1.00 38.08 0.177 C ATOM 518 CB GLU 1 58 13.533 -2.016 45.137 1.00 39.64 0.045 C ATOM 519 CG GLU 1 58 14.922 -2.528 44.762 1.00 42.49 0.116 C ATOM 520 CD GLU 1 58 16.055 -2.081 45.674 1.00 46.76 0.172 C ATOM 521 OE1 GLU 1 58 15.821 -1.862 46.881 1.00 52.21 -0.648 OA ATOM 522 OE2 GLU 1 58 17.205 -1.969 45.195 1.00 48.93 -0.648 OA ATOM 523 C GLU 1 58 11.710 -0.321 45.285 1.00 38.21 0.241 C ATOM 524 O GLU 1 58 10.687 -0.571 44.624 1.00 35.59 -0.271 OA ATOM 525 N GLU 1 59 11.685 0.255 46.500 1.00 36.83 -0.346 N ATOM 526 HN GLU 1 59 12.555 0.423 46.964 1.00 0.00 0.163 HD ATOM 527 CA GLU 1 59 10.426 0.637 47.150 1.00 33.38 0.177 C ATOM 528 CB GLU 1 59 10.636 0.957 48.616 1.00 34.54 0.045 C ATOM 529 CG GLU 1 59 9.433 1.357 49.460 1.00 30.15 0.116 C ATOM 530 CD GLU 1 59 9.811 1.849 50.843 1.00 33.28 0.172 C ATOM 531 OE1 GLU 1 59 10.967 1.663 51.292 1.00 34.02 -0.648 OA ATOM 532 OE2 GLU 1 59 8.933 2.437 51.504 1.00 36.29 -0.648 OA ATOM 533 C GLU 1 59 9.906 1.891 46.465 1.00 33.44 0.241 C ATOM 534 O GLU 1 59 8.713 1.938 46.169 1.00 34.06 -0.271 OA ATOM 535 N MET 1 60 10.793 2.851 46.156 1.00 36.27 -0.346 N ATOM 536 HN MET 1 60 11.754 2.670 46.364 1.00 0.00 0.163 HD ATOM 537 CA MET 1 60 10.410 4.120 45.541 1.00 34.01 0.177 C ATOM 538 CB MET 1 60 11.617 5.041 45.413 1.00 32.30 0.045 C ATOM 539 CG MET 1 60 11.288 6.376 44.789 1.00 35.35 0.076 C ATOM 540 SD MET 1 60 12.724 7.112 43.982 1.00 43.03 -0.173 SA ATOM 541 CE MET 1 60 13.089 5.957 42.660 1.00 39.55 0.089 C ATOM 542 C MET 1 60 9.828 3.843 44.160 1.00 37.31 0.241 C ATOM 543 O MET 1 60 8.807 4.454 43.816 1.00 39.12 -0.271 OA ATOM 544 N VAL 1 61 10.385 2.882 43.402 1.00 38.83 -0.346 N ATOM 545 HN VAL 1 61 11.176 2.377 43.746 1.00 0.00 0.163 HD ATOM 546 CA VAL 1 61 9.843 2.569 42.077 1.00 41.17 0.180 C ATOM 547 CB VAL 1 61 10.885 1.662 41.278 1.00 41.65 0.009 C ATOM 548 CG1 VAL 1 61 10.974 0.238 41.751 1.00 45.56 0.012 C ATOM 549 CG2 VAL 1 61 10.446 1.629 39.834 1.00 43.55 0.012 C ATOM 550 C VAL 1 61 8.443 1.927 42.209 1.00 39.38 0.241 C ATOM 551 O VAL 1 61 7.559 2.252 41.411 1.00 42.34 -0.271 OA ATOM 552 N SER 1 62 8.153 1.131 43.244 1.00 39.84 -0.344 N ATOM 553 HN SER 1 62 8.854 0.950 43.934 1.00 0.00 0.163 HD ATOM 554 CA SER 1 62 6.819 0.521 43.378 1.00 41.97 0.200 C ATOM 555 CB SER 1 62 6.837 -0.691 44.338 1.00 45.27 0.199 C ATOM 556 OG SER 1 62 7.902 -0.771 45.292 1.00 51.41 -0.398 OA ATOM 557 HG SER 1 62 7.761 -1.564 45.792 1.00 0.00 0.209 HD ATOM 558 C SER 1 62 5.740 1.482 43.851 1.00 39.34 0.243 C ATOM 559 O SER 1 62 4.543 1.209 43.680 1.00 40.66 -0.271 OA ATOM 560 N LYS 1 63 6.133 2.586 44.478 1.00 38.13 -0.346 N ATOM 561 HN LYS 1 63 7.108 2.706 44.666 1.00 0.00 0.163 HD ATOM 562 CA LYS 1 63 5.180 3.617 44.894 1.00 37.40 0.176 C ATOM 563 CB LYS 1 63 5.824 4.652 45.822 1.00 35.43 0.035 C ATOM 564 CG LYS 1 63 6.304 4.157 47.182 1.00 39.86 0.004 C ATOM 565 CD LYS 1 63 5.176 3.637 48.071 1.00 43.06 0.027 C ATOM 566 CE LYS 1 63 5.351 4.067 49.535 1.00 44.92 0.229 C ATOM 567 NZ LYS 1 63 6.614 3.570 50.152 1.00 45.76 -0.079 N ATOM 568 HZ1 LYS 1 63 6.669 3.895 51.138 1.00 0.00 0.274 HD ATOM 569 HZ2 LYS 1 63 6.625 2.530 50.129 1.00 0.00 0.274 HD ATOM 570 HZ3 LYS 1 63 7.428 3.938 49.619 1.00 0.00 0.274 HD ATOM 571 C LYS 1 63 4.603 4.369 43.699 1.00 38.04 0.241 C ATOM 572 O LYS 1 63 3.484 4.894 43.821 1.00 36.66 -0.271 OA ATOM 573 N LEU 1 64 5.286 4.353 42.553 1.00 39.38 -0.346 N ATOM 574 HN LEU 1 64 6.091 3.764 42.492 1.00 0.00 0.163 HD ATOM 575 CA LEU 1 64 4.921 5.150 41.384 1.00 38.85 0.177 C ATOM 576 CB LEU 1 64 6.170 5.438 40.562 1.00 38.42 0.038 C ATOM 577 CG LEU 1 64 7.190 6.332 41.262 1.00 38.79 -0.020 C ATOM 578 CD1 LEU 1 64 8.328 6.585 40.316 1.00 35.65 0.009 C ATOM 579 CD2 LEU 1 64 6.567 7.657 41.671 1.00 36.87 0.009 C ATOM 580 C LEU 1 64 3.863 4.641 40.438 1.00 38.37 0.241 C ATOM 581 O LEU 1 64 3.731 3.436 40.220 1.00 39.97 -0.271 OA ATOM 582 N LYS 1 65 3.075 5.604 39.975 1.00 40.05 -0.346 N ATOM 583 HN LYS 1 65 3.194 6.525 40.346 1.00 0.00 0.163 HD ATOM 584 CA LYS 1 65 2.060 5.358 38.958 1.00 43.85 0.176 C ATOM 585 CB LYS 1 65 1.104 6.548 38.745 1.00 39.97 0.035 C ATOM 586 CG LYS 1 65 0.095 6.818 39.840 1.00 40.50 0.004 C ATOM 587 CD LYS 1 65 -0.856 7.921 39.409 1.00 43.33 0.027 C ATOM 588 CE LYS 1 65 -1.909 8.253 40.458 1.00 46.02 0.229 C ATOM 589 NZ LYS 1 65 -1.355 8.921 41.671 1.00 48.84 -0.079 N ATOM 590 HZ1 LYS 1 65 -2.126 9.117 42.341 1.00 0.00 0.274 HD ATOM 591 HZ2 LYS 1 65 -0.655 8.297 42.121 1.00 0.00 0.274 HD ATOM 592 HZ3 LYS 1 65 -0.898 9.814 41.397 1.00 0.00 0.274 HD ATOM 593 C LYS 1 65 2.853 5.168 37.666 1.00 45.61 0.241 C ATOM 594 O LYS 1 65 3.977 5.684 37.503 1.00 48.26 -0.271 OA ATOM 595 N LYS 1 66 2.312 4.351 36.784 1.00 44.01 -0.346 N ATOM 596 HN LYS 1 66 1.468 3.855 36.988 1.00 0.00 0.163 HD ATOM 597 CA LYS 1 66 2.955 4.176 35.504 1.00 43.87 0.176 C ATOM 598 CB LYS 1 66 2.771 2.724 35.078 1.00 44.62 0.035 C ATOM 599 CG LYS 1 66 3.801 1.909 35.870 1.00 44.50 0.004 C ATOM 600 CD LYS 1 66 3.867 0.436 35.500 1.00 47.05 0.027 C ATOM 601 CE LYS 1 66 2.615 -0.333 35.901 1.00 49.66 0.229 C ATOM 602 NZ LYS 1 66 2.731 -1.777 35.553 1.00 53.36 -0.079 N ATOM 603 HZ1 LYS 1 66 1.863 -2.273 35.839 1.00 0.00 0.274 HD ATOM 604 HZ2 LYS 1 66 2.865 -1.876 34.527 1.00 0.00 0.274 HD ATOM 605 HZ3 LYS 1 66 3.546 -2.189 36.051 1.00 0.00 0.274 HD ATOM 606 C LYS 1 66 2.347 5.188 34.531 1.00 42.21 0.243 C ATOM 607 O LYS 1 66 1.124 5.379 34.595 1.00 42.12 -0.271 OA ATOM 608 N PRO 1 67 3.144 5.889 33.677 1.00 38.79 -0.337 N ATOM 609 CD PRO 1 67 2.735 7.029 32.839 1.00 37.66 0.127 C ATOM 610 CA PRO 1 67 4.612 5.778 33.532 1.00 35.73 0.179 C ATOM 611 CB PRO 1 67 4.983 6.557 32.293 1.00 35.07 0.037 C ATOM 612 CG PRO 1 67 3.655 6.821 31.675 1.00 37.74 0.022 C ATOM 613 C PRO 1 67 5.376 6.326 34.724 1.00 35.49 0.241 C ATOM 614 O PRO 1 67 5.150 7.478 35.089 1.00 39.81 -0.271 OA ATOM 615 N ARG 1 68 6.230 5.529 35.344 1.00 37.34 -0.346 N ATOM 616 HN ARG 1 68 6.287 4.578 35.040 1.00 0.00 0.163 HD ATOM 617 CA ARG 1 68 7.080 5.995 36.445 1.00 38.75 0.176 C ATOM 618 CB ARG 1 68 8.144 4.954 36.850 1.00 36.67 0.036 C ATOM 619 CG ARG 1 68 7.910 3.837 37.849 1.00 36.67 0.023 C ATOM 620 CD ARG 1 68 6.955 2.818 37.331 1.00 39.25 0.138 C ATOM 621 NE ARG 1 68 6.994 1.592 38.116 1.00 38.79 -0.227 N ATOM 622 HE ARG 1 68 6.708 1.606 39.074 1.00 0.00 0.177 HD ATOM 623 CZ ARG 1 68 7.393 0.424 37.636 1.00 40.97 0.665 C ATOM 624 NH1 ARG 1 68 7.794 0.307 36.373 1.00 40.61 -0.235 N ATOM 625 1HH1 ARG 1 68 8.093 -0.581 36.023 1.00 0.00 0.174 HD ATOM 626 2HH1 ARG 1 68 7.797 1.107 35.773 1.00 0.00 0.174 HD ATOM 627 NH2 ARG 1 68 7.375 -0.643 38.425 1.00 40.51 -0.235 N ATOM 628 1HH2 ARG 1 68 7.674 -1.530 38.073 1.00 0.00 0.174 HD ATOM 629 2HH2 ARG 1 68 7.062 -0.560 39.371 1.00 0.00 0.174 HD ATOM 630 C ARG 1 68 7.847 7.270 36.052 1.00 39.48 0.241 C ATOM 631 O ARG 1 68 8.665 7.237 35.121 1.00 39.28 -0.271 OA ATOM 632 N ARG 1 69 7.502 8.395 36.668 1.00 38.03 -0.346 N ATOM 633 HN ARG 1 69 6.704 8.383 37.270 1.00 0.00 0.163 HD ATOM 634 CA ARG 1 69 8.254 9.631 36.486 1.00 33.64 0.176 C ATOM 635 CB ARG 1 69 7.292 10.801 36.364 1.00 33.94 0.036 C ATOM 636 CG ARG 1 69 6.495 10.796 35.086 1.00 33.64 0.023 C ATOM 637 CD ARG 1 69 5.215 11.568 35.271 1.00 36.75 0.138 C ATOM 638 NE ARG 1 69 4.114 10.662 34.986 1.00 40.89 -0.227 N ATOM 639 HE ARG 1 69 4.203 9.987 34.254 1.00 0.00 0.177 HD ATOM 640 CZ ARG 1 69 2.951 10.630 35.619 1.00 40.96 0.665 C ATOM 641 NH1 ARG 1 69 2.677 11.462 36.613 1.00 42.58 -0.235 N ATOM 642 1HH1 ARG 1 69 1.791 11.416 37.074 1.00 0.00 0.174 HD ATOM 643 2HH1 ARG 1 69 3.357 12.136 36.903 1.00 0.00 0.174 HD ATOM 644 NH2 ARG 1 69 2.044 9.741 35.238 1.00 46.26 -0.235 N ATOM 645 1HH2 ARG 1 69 1.159 9.699 35.702 1.00 0.00 0.174 HD ATOM 646 2HH2 ARG 1 69 2.245 9.112 34.487 1.00 0.00 0.174 HD ATOM 647 C ARG 1 69 9.156 9.826 37.697 1.00 32.66 0.241 C ATOM 648 O ARG 1 69 8.686 9.702 38.833 1.00 31.16 -0.271 OA ATOM 649 N ILE 1 70 10.442 10.081 37.508 1.00 34.39 -0.346 N ATOM 650 HN ILE 1 70 10.773 10.092 36.564 1.00 0.00 0.163 HD ATOM 651 CA ILE 1 70 11.368 10.340 38.603 1.00 32.15 0.180 C ATOM 652 CB ILE 1 70 11.994 8.931 39.079 1.00 31.90 0.013 C ATOM 653 CG2 ILE 1 70 12.419 8.073 37.898 1.00 35.89 0.012 C ATOM 654 CG1 ILE 1 70 13.130 9.190 40.080 1.00 29.29 0.002 C ATOM 655 CD1 ILE 1 70 13.779 7.900 40.582 1.00 0.00 0.005 C ATOM 656 C ILE 1 70 12.389 11.389 38.164 1.00 32.18 0.241 C ATOM 657 O ILE 1 70 12.919 11.384 37.051 1.00 32.38 -0.271 OA ATOM 658 N ILE 1 71 12.499 12.346 39.073 1.00 29.50 -0.346 N ATOM 659 HN ILE 1 71 11.925 12.208 39.880 1.00 0.00 0.163 HD ATOM 660 CA ILE 1 71 13.349 13.518 38.985 1.00 29.10 0.180 C ATOM 661 CB ILE 1 71 12.642 14.781 39.565 1.00 28.66 0.013 C ATOM 662 CG2 ILE 1 71 13.562 15.998 39.451 1.00 29.40 0.012 C ATOM 663 CG1 ILE 1 71 11.351 15.064 38.790 1.00 30.71 0.002 C ATOM 664 CD1 ILE 1 71 10.608 16.294 39.311 1.00 0.00 0.005 C ATOM 665 C ILE 1 71 14.604 13.232 39.815 1.00 32.86 0.241 C ATOM 666 O ILE 1 71 14.531 12.633 40.896 1.00 39.79 -0.271 OA ATOM 667 N LEU 1 72 15.751 13.657 39.320 1.00 33.74 -0.346 N ATOM 668 HN LEU 1 72 15.737 14.105 38.427 1.00 0.00 0.163 HD ATOM 669 CA LEU 1 72 17.032 13.515 39.991 1.00 33.81 0.177 C ATOM 670 CB LEU 1 72 18.087 12.825 39.119 1.00 35.16 0.038 C ATOM 671 CG LEU 1 72 17.916 11.480 38.421 1.00 37.15 -0.020 C ATOM 672 CD1 LEU 1 72 19.170 11.193 37.639 1.00 35.34 0.009 C ATOM 673 CD2 LEU 1 72 17.786 10.354 39.404 1.00 36.68 0.009 C ATOM 674 C LEU 1 72 17.490 14.964 40.201 1.00 34.97 0.241 C ATOM 675 O LEU 1 72 17.470 15.785 39.259 1.00 33.12 -0.271 OA ATOM 676 N LEU 1 73 17.875 15.270 41.431 1.00 32.04 -0.346 N ATOM 677 HN LEU 1 73 17.807 14.576 42.148 1.00 0.00 0.163 HD ATOM 678 CA LEU 1 73 18.389 16.574 41.764 1.00 30.65 0.177 C ATOM 679 CB LEU 1 73 17.290 17.388 42.448 1.00 30.77 0.038 C ATOM 680 CG LEU 1 73 17.299 18.908 42.214 1.00 31.71 -0.020 C ATOM 681 CD1 LEU 1 73 16.919 19.217 40.781 1.00 30.29 0.009 C ATOM 682 CD2 LEU 1 73 16.240 19.580 43.057 1.00 32.39 0.009 C ATOM 683 C LEU 1 73 19.572 16.311 42.681 1.00 32.05 0.241 C ATOM 684 O LEU 1 73 19.597 16.653 43.861 1.00 32.75 -0.271 OA ATOM 685 N VAL 1 74 20.580 15.673 42.097 1.00 37.07 -0.346 N ATOM 686 HN VAL 1 74 20.457 15.394 41.146 1.00 0.00 0.163 HD ATOM 687 CA VAL 1 74 21.863 15.345 42.739 1.00 38.50 0.180 C ATOM 688 CB VAL 1 74 22.196 13.810 42.628 1.00 32.09 0.009 C ATOM 689 CG1 VAL 1 74 21.227 13.072 43.511 1.00 28.87 0.012 C ATOM 690 CG2 VAL 1 74 22.029 13.256 41.237 1.00 30.65 0.012 C ATOM 691 C VAL 1 74 22.971 16.175 42.053 1.00 42.06 0.241 C ATOM 692 O VAL 1 74 22.673 16.866 41.051 1.00 41.48 -0.271 OA ATOM 693 N LYS 1 75 24.198 16.159 42.617 1.00 43.25 -0.346 N ATOM 694 HN LYS 1 75 24.323 15.612 43.445 1.00 0.00 0.163 HD ATOM 695 CA LYS 1 75 25.329 16.906 42.061 1.00 44.29 0.176 C ATOM 696 CB LYS 1 75 26.554 16.846 43.012 1.00 46.11 0.035 C ATOM 697 CG LYS 1 75 26.608 17.921 44.135 1.00 53.01 0.004 C ATOM 698 CD LYS 1 75 27.118 19.366 43.797 1.00 54.26 0.027 C ATOM 699 CE LYS 1 75 26.152 20.316 43.053 1.00 54.79 0.229 C ATOM 700 NZ LYS 1 75 26.720 20.969 41.827 1.00 52.00 -0.079 N ATOM 701 HZ1 LYS 1 75 26.001 21.585 41.398 1.00 0.00 0.274 HD ATOM 702 HZ2 LYS 1 75 27.551 21.537 42.090 1.00 0.00 0.274 HD ATOM 703 HZ3 LYS 1 75 27.002 20.237 41.144 1.00 0.00 0.274 HD ATOM 704 C LYS 1 75 25.679 16.308 40.699 1.00 41.97 0.241 C ATOM 705 O LYS 1 75 25.769 15.082 40.528 1.00 44.71 -0.271 OA ATOM 706 N ALA 1 76 25.793 17.207 39.740 1.00 38.65 -0.346 N ATOM 707 HN ALA 1 76 25.705 18.171 39.990 1.00 0.00 0.163 HD ATOM 708 CA ALA 1 76 26.039 16.839 38.356 1.00 36.17 0.172 C ATOM 709 CB ALA 1 76 25.982 18.087 37.515 1.00 34.78 0.042 C ATOM 710 C ALA 1 76 27.367 16.131 38.157 1.00 35.82 0.240 C ATOM 711 O ALA 1 76 28.352 16.476 38.805 1.00 35.07 -0.271 OA ATOM 712 N GLY 1 77 27.380 15.169 37.255 1.00 37.72 -0.351 N ATOM 713 HN GLY 1 77 26.511 14.967 36.802 1.00 0.00 0.163 HD ATOM 714 CA GLY 1 77 28.561 14.419 36.906 1.00 37.26 0.225 C ATOM 715 C GLY 1 77 28.288 12.946 37.072 1.00 40.05 0.236 C ATOM 716 O GLY 1 77 27.319 12.378 36.561 1.00 36.95 -0.272 OA ATOM 717 N GLN 1 78 29.132 12.333 37.877 1.00 42.66 -0.346 N ATOM 718 HN GLN 1 78 29.827 12.864 38.361 1.00 0.00 0.163 HD ATOM 719 CA GLN 1 78 29.061 10.895 38.066 1.00 47.45 0.177 C ATOM 720 CB GLN 1 78 30.318 10.440 38.829 1.00 55.97 0.044 C ATOM 721 CG GLN 1 78 30.581 8.936 38.904 1.00 62.26 0.105 C ATOM 722 CD GLN 1 78 31.152 8.299 37.641 1.00 67.50 0.215 C ATOM 723 OE1 GLN 1 78 32.288 7.835 37.684 1.00 71.35 -0.274 OA ATOM 724 NE2 GLN 1 78 30.499 8.188 36.492 1.00 66.21 -0.370 N ATOM 725 1HE2 GLN 1 78 30.945 7.756 35.708 1.00 0.00 0.159 HD ATOM 726 2HE2 GLN 1 78 29.565 8.537 36.417 1.00 0.00 0.159 HD ATOM 727 C GLN 1 78 27.790 10.458 38.808 1.00 44.61 0.241 C ATOM 728 O GLN 1 78 27.197 9.452 38.390 1.00 44.05 -0.271 OA ATOM 729 N ALA 1 79 27.338 11.217 39.812 1.00 39.45 -0.346 N ATOM 730 HN ALA 1 79 27.802 12.084 39.993 1.00 0.00 0.163 HD ATOM 731 CA ALA 1 79 26.203 10.816 40.635 1.00 35.19 0.172 C ATOM 732 CB ALA 1 79 25.951 11.902 41.654 1.00 29.18 0.042 C ATOM 733 C ALA 1 79 24.955 10.528 39.806 1.00 35.54 0.240 C ATOM 734 O ALA 1 79 24.354 9.467 40.003 1.00 37.89 -0.271 OA ATOM 735 N VAL 1 80 24.661 11.399 38.832 1.00 34.57 -0.346 N ATOM 736 HN VAL 1 80 25.244 12.206 38.747 1.00 0.00 0.163 HD ATOM 737 CA VAL 1 80 23.544 11.262 37.873 1.00 30.28 0.180 C ATOM 738 CB VAL 1 80 23.568 12.394 36.791 1.00 30.61 0.009 C ATOM 739 CG1 VAL 1 80 22.437 12.247 35.769 1.00 28.68 0.012 C ATOM 740 CG2 VAL 1 80 23.409 13.727 37.501 1.00 32.85 0.012 C ATOM 741 C VAL 1 80 23.628 9.911 37.152 1.00 31.71 0.241 C ATOM 742 O VAL 1 80 22.630 9.183 37.094 1.00 28.34 -0.271 OA ATOM 743 N ASP 1 81 24.824 9.569 36.671 1.00 31.22 -0.345 N ATOM 744 HN ASP 1 81 25.588 10.202 36.795 1.00 0.00 0.163 HD ATOM 745 CA ASP 1 81 25.035 8.306 35.976 1.00 31.99 0.186 C ATOM 746 CB ASP 1 81 26.407 8.258 35.354 1.00 29.51 0.147 C ATOM 747 CG ASP 1 81 26.371 8.985 34.042 1.00 34.36 0.175 C ATOM 748 OD1 ASP 1 81 25.528 8.632 33.184 1.00 38.14 -0.648 OA ATOM 749 OD2 ASP 1 81 27.181 9.913 33.871 1.00 36.79 -0.648 OA ATOM 750 C ASP 1 81 24.885 7.101 36.877 1.00 35.52 0.241 C ATOM 751 O ASP 1 81 24.287 6.104 36.479 1.00 31.58 -0.271 OA ATOM 752 N ASN 1 82 25.413 7.241 38.090 1.00 38.92 -0.346 N ATOM 753 HN ASN 1 82 25.868 8.106 38.304 1.00 0.00 0.163 HD ATOM 754 CA ASN 1 82 25.348 6.192 39.093 1.00 41.64 0.185 C ATOM 755 CB ASN 1 82 26.048 6.638 40.380 1.00 43.84 0.137 C ATOM 756 CG ASN 1 82 27.569 6.639 40.343 1.00 47.01 0.217 C ATOM 757 OD1 ASN 1 82 28.203 6.629 41.398 1.00 47.60 -0.274 OA ATOM 758 ND2 ASN 1 82 28.266 6.688 39.215 1.00 49.41 -0.370 N ATOM 759 1HD2 ASN 1 82 29.265 6.686 39.250 1.00 0.00 0.159 HD ATOM 760 2HD2 ASN 1 82 27.787 6.727 38.338 1.00 0.00 0.159 HD ATOM 761 C ASN 1 82 23.868 5.917 39.362 1.00 43.29 0.241 C ATOM 762 O ASN 1 82 23.420 4.769 39.260 1.00 48.17 -0.271 OA ATOM 763 N PHE 1 83 23.073 6.953 39.584 1.00 41.69 -0.346 N ATOM 764 HN PHE 1 83 23.469 7.871 39.585 1.00 0.00 0.163 HD ATOM 765 CA PHE 1 83 21.646 6.779 39.824 1.00 40.18 0.180 C ATOM 766 CB PHE 1 83 21.050 8.110 40.263 1.00 40.04 0.073 C ATOM 767 CG PHE 1 83 20.903 8.143 41.751 1.00 40.68 -0.056 A ATOM 768 CD1 PHE 1 83 20.028 7.241 42.389 1.00 43.76 0.007 A ATOM 769 CD2 PHE 1 83 21.641 9.058 42.520 1.00 41.93 0.007 A ATOM 770 CE1 PHE 1 83 19.891 7.253 43.777 1.00 43.48 0.001 A ATOM 771 CE2 PHE 1 83 21.508 9.077 43.912 1.00 43.85 0.001 A ATOM 772 CZ PHE 1 83 20.635 8.174 44.535 1.00 45.04 0.000 A ATOM 773 C PHE 1 83 20.888 6.226 38.621 1.00 43.20 0.241 C ATOM 774 O PHE 1 83 20.018 5.365 38.798 1.00 43.53 -0.271 OA ATOM 775 N ILE 1 84 21.238 6.692 37.419 1.00 43.13 -0.346 N ATOM 776 HN ILE 1 84 21.926 7.417 37.402 1.00 0.00 0.163 HD ATOM 777 CA ILE 1 84 20.672 6.199 36.166 1.00 45.19 0.180 C ATOM 778 CB ILE 1 84 21.333 6.964 34.961 1.00 44.86 0.013 C ATOM 779 CG2 ILE 1 84 21.137 6.237 33.625 1.00 43.93 0.012 C ATOM 780 CG1 ILE 1 84 20.674 8.356 34.879 1.00 43.34 0.002 C ATOM 781 CD1 ILE 1 84 21.233 9.207 33.738 1.00 0.00 0.005 C ATOM 782 C ILE 1 84 20.905 4.683 36.069 1.00 46.21 0.241 C ATOM 783 O ILE 1 84 19.941 3.933 35.863 1.00 45.47 -0.271 OA ATOM 784 N GLU 1 85 22.162 4.270 36.262 1.00 45.50 -0.346 N ATOM 785 HN GLU 1 85 22.834 4.986 36.452 1.00 0.00 0.163 HD ATOM 786 CA GLU 1 85 22.584 2.878 36.210 1.00 45.46 0.177 C ATOM 787 CB GLU 1 85 24.065 2.717 36.580 1.00 47.53 0.045 C ATOM 788 CG GLU 1 85 25.017 2.433 35.415 1.00 52.89 0.116 C ATOM 789 CD GLU 1 85 25.513 3.627 34.596 1.00 57.39 0.172 C ATOM 790 OE1 GLU 1 85 24.695 4.333 33.946 1.00 59.38 -0.648 OA ATOM 791 OE2 GLU 1 85 26.748 3.855 34.603 1.00 57.09 -0.648 OA ATOM 792 C GLU 1 85 21.764 2.039 37.164 1.00 45.41 0.241 C ATOM 793 O GLU 1 85 21.258 1.003 36.739 1.00 48.79 -0.271 OA ATOM 794 N LYS 1 86 21.573 2.479 38.406 1.00 44.63 -0.346 N ATOM 795 HN LYS 1 86 21.987 3.347 38.681 1.00 0.00 0.163 HD ATOM 796 CA LYS 1 86 20.772 1.718 39.368 1.00 41.37 0.176 C ATOM 797 CB LYS 1 86 20.872 2.325 40.778 1.00 43.78 0.035 C ATOM 798 CG LYS 1 86 21.994 1.899 41.720 1.00 45.91 0.004 C ATOM 799 CD LYS 1 86 23.357 2.478 41.392 1.00 51.34 0.027 C ATOM 800 CE LYS 1 86 24.077 2.968 42.650 1.00 51.78 0.229 C ATOM 801 NZ LYS 1 86 25.385 3.625 42.339 1.00 57.89 -0.079 N ATOM 802 HZ1 LYS 1 86 25.834 3.939 43.223 1.00 0.00 0.274 HD ATOM 803 HZ2 LYS 1 86 26.008 2.946 41.856 1.00 0.00 0.274 HD ATOM 804 HZ3 LYS 1 86 25.222 4.446 41.722 1.00 0.00 0.274 HD ATOM 805 C LYS 1 86 19.285 1.639 38.997 1.00 39.52 0.241 C ATOM 806 O LYS 1 86 18.667 0.598 39.203 1.00 38.41 -0.271 OA ATOM 807 N LEU 1 87 18.688 2.680 38.428 1.00 38.05 -0.346 N ATOM 808 HN LEU 1 87 19.243 3.475 38.184 1.00 0.00 0.163 HD ATOM 809 CA LEU 1 87 17.259 2.712 38.144 1.00 33.85 0.177 C ATOM 810 CB LEU 1 87 16.834 4.173 37.957 1.00 33.78 0.038 C ATOM 811 CG LEU 1 87 16.862 5.039 39.209 1.00 32.54 -0.020 C ATOM 812 CD1 LEU 1 87 16.965 6.492 38.825 1.00 33.54 0.009 C ATOM 813 CD2 LEU 1 87 15.612 4.773 40.025 1.00 32.39 0.009 C ATOM 814 C LEU 1 87 16.822 1.891 36.944 1.00 34.47 0.241 C ATOM 815 O LEU 1 87 15.741 1.304 36.974 1.00 33.45 -0.271 OA ATOM 816 N VAL 1 88 17.673 1.774 35.927 1.00 37.10 -0.346 N ATOM 817 HN VAL 1 88 18.592 2.158 36.012 1.00 0.00 0.163 HD ATOM 818 CA VAL 1 88 17.289 1.093 34.685 1.00 38.78 0.180 C ATOM 819 CB VAL 1 88 18.456 1.226 33.645 1.00 39.05 0.009 C ATOM 820 CG1 VAL 1 88 18.196 0.455 32.353 1.00 38.26 0.012 C ATOM 821 CG2 VAL 1 88 18.565 2.702 33.274 1.00 34.96 0.012 C ATOM 822 C VAL 1 88 16.872 -0.372 34.860 1.00 38.91 0.243 C ATOM 823 O VAL 1 88 15.776 -0.681 34.388 1.00 37.81 -0.271 OA ATOM 824 N PRO 1 89 17.553 -1.311 35.548 1.00 38.95 -0.337 N ATOM 825 CD PRO 1 89 18.836 -1.204 36.265 1.00 40.37 0.127 C ATOM 826 CA PRO 1 89 16.991 -2.640 35.806 1.00 39.94 0.179 C ATOM 827 CB PRO 1 89 18.046 -3.367 36.641 1.00 42.17 0.037 C ATOM 828 CG PRO 1 89 18.614 -2.200 37.377 1.00 42.35 0.022 C ATOM 829 C PRO 1 89 15.635 -2.612 36.493 1.00 39.89 0.241 C ATOM 830 O PRO 1 89 14.896 -3.581 36.315 1.00 40.42 -0.271 OA ATOM 831 N LEU 1 90 15.329 -1.542 37.237 1.00 39.27 -0.346 N ATOM 832 HN LEU 1 90 15.992 -0.796 37.297 1.00 0.00 0.163 HD ATOM 833 CA LEU 1 90 14.074 -1.419 37.961 1.00 38.10 0.177 C ATOM 834 CB LEU 1 90 14.219 -0.577 39.235 1.00 36.44 0.038 C ATOM 835 CG LEU 1 90 14.924 -1.136 40.473 1.00 38.91 -0.020 C ATOM 836 CD1 LEU 1 90 14.519 -2.583 40.747 1.00 38.66 0.009 C ATOM 837 CD2 LEU 1 90 16.404 -1.132 40.221 1.00 41.02 0.009 C ATOM 838 C LEU 1 90 12.944 -0.797 37.164 1.00 42.21 0.241 C ATOM 839 O LEU 1 90 11.805 -0.771 37.659 1.00 47.11 -0.271 OA ATOM 840 N LEU 1 91 13.195 -0.291 35.965 1.00 40.80 -0.346 N ATOM 841 HN LEU 1 91 14.103 -0.389 35.558 1.00 0.00 0.163 HD ATOM 842 CA LEU 1 91 12.140 0.408 35.247 1.00 40.59 0.177 C ATOM 843 CB LEU 1 91 12.655 1.798 34.843 1.00 43.02 0.038 C ATOM 844 CG LEU 1 91 12.940 2.818 35.952 1.00 44.83 -0.020 C ATOM 845 CD1 LEU 1 91 13.754 3.947 35.353 1.00 45.67 0.009 C ATOM 846 CD2 LEU 1 91 11.642 3.316 36.578 1.00 46.29 0.009 C ATOM 847 C LEU 1 91 11.548 -0.274 34.018 1.00 40.56 0.241 C ATOM 848 O LEU 1 91 12.192 -1.036 33.289 1.00 37.98 -0.271 OA ATOM 849 N ASP 1 92 10.269 -0.015 33.806 1.00 44.58 -0.346 N ATOM 850 HN ASP 1 92 9.760 0.514 34.484 1.00 0.00 0.163 HD ATOM 851 CA ASP 1 92 9.596 -0.489 32.602 1.00 47.51 0.186 C ATOM 852 CB ASP 1 92 8.067 -0.603 32.825 1.00 51.53 0.147 C ATOM 853 CG ASP 1 92 7.676 -1.946 33.429 1.00 54.12 0.175 C ATOM 854 OD1 ASP 1 92 8.133 -2.993 32.906 1.00 55.03 -0.648 OA ATOM 855 OD2 ASP 1 92 6.912 -1.966 34.420 1.00 53.97 -0.648 OA ATOM 856 C ASP 1 92 9.870 0.430 31.415 1.00 45.87 0.241 C ATOM 857 O ASP 1 92 10.298 1.590 31.531 1.00 47.26 -0.271 OA ATOM 858 N ILE 1 93 9.576 -0.152 30.269 1.00 42.77 -0.346 N ATOM 859 HN ILE 1 93 9.213 -1.083 30.291 1.00 0.00 0.163 HD ATOM 860 CA ILE 1 93 9.765 0.519 28.994 1.00 40.61 0.180 C ATOM 861 CB ILE 1 93 9.665 -0.576 27.883 1.00 39.39 0.013 C ATOM 862 CG2 ILE 1 93 9.956 0.003 26.513 1.00 39.47 0.012 C ATOM 863 CG1 ILE 1 93 10.690 -1.700 28.206 1.00 41.32 0.002 C ATOM 864 CD1 ILE 1 93 10.674 -2.828 27.174 1.00 0.00 0.005 C ATOM 865 C ILE 1 93 8.675 1.604 28.913 1.00 40.08 0.241 C ATOM 866 O ILE 1 93 7.485 1.344 29.146 1.00 39.25 -0.271 OA ATOM 867 N GLY 1 94 9.142 2.832 28.689 1.00 38.94 -0.351 N ATOM 868 HN GLY 1 94 10.127 2.950 28.561 1.00 0.00 0.163 HD ATOM 869 CA GLY 1 94 8.263 3.986 28.628 1.00 37.13 0.225 C ATOM 870 C GLY 1 94 8.309 4.863 29.880 1.00 38.59 0.236 C ATOM 871 O GLY 1 94 7.568 5.852 29.937 1.00 39.96 -0.272 OA ATOM 872 N ASP 1 95 9.141 4.504 30.872 1.00 38.61 -0.346 N ATOM 873 HN ASP 1 95 9.656 3.659 30.727 1.00 0.00 0.163 HD ATOM 874 CA ASP 1 95 9.322 5.263 32.109 1.00 39.84 0.186 C ATOM 875 CB ASP 1 95 9.783 4.290 33.225 1.00 41.15 0.147 C ATOM 876 CG ASP 1 95 8.667 3.404 33.797 1.00 40.13 0.175 C ATOM 877 OD1 ASP 1 95 7.463 3.641 33.539 1.00 38.41 -0.648 OA ATOM 878 OD2 ASP 1 95 8.995 2.467 34.547 1.00 37.21 -0.648 OA ATOM 879 C ASP 1 95 10.316 6.409 31.913 1.00 39.38 0.241 C ATOM 880 O ASP 1 95 11.222 6.306 31.081 1.00 42.71 -0.271 OA ATOM 881 N ILE 1 96 10.111 7.469 32.688 1.00 34.44 -0.346 N ATOM 882 HN ILE 1 96 9.473 7.319 33.443 1.00 0.00 0.163 HD ATOM 883 CA ILE 1 96 10.730 8.775 32.512 1.00 30.42 0.180 C ATOM 884 CB ILE 1 96 9.574 9.804 32.339 1.00 31.21 0.013 C ATOM 885 CG2 ILE 1 96 10.152 11.182 31.973 1.00 31.34 0.012 C ATOM 886 CG1 ILE 1 96 8.607 9.310 31.243 1.00 28.12 0.002 C ATOM 887 CD1 ILE 1 96 7.439 10.269 31.011 1.00 0.00 0.005 C ATOM 888 C ILE 1 96 11.684 9.224 33.616 1.00 27.98 0.241 C ATOM 889 O ILE 1 96 11.251 9.420 34.752 1.00 32.49 -0.271 OA ATOM 890 N ILE 1 97 12.957 9.411 33.355 1.00 25.35 -0.346 N ATOM 891 HN ILE 1 97 13.275 9.197 32.431 1.00 0.00 0.163 HD ATOM 892 CA ILE 1 97 13.904 9.911 34.352 1.00 25.75 0.180 C ATOM 893 CB ILE 1 97 15.236 9.104 34.330 1.00 23.86 0.013 C ATOM 894 CG2 ILE 1 97 16.263 9.681 35.315 1.00 24.11 0.012 C ATOM 895 CG1 ILE 1 97 14.911 7.655 34.702 1.00 21.22 0.002 C ATOM 896 CD1 ILE 1 97 16.149 6.757 34.715 1.00 0.00 0.005 C ATOM 897 C ILE 1 97 14.115 11.367 33.899 1.00 25.87 0.241 C ATOM 898 O ILE 1 97 14.132 11.676 32.697 1.00 30.71 -0.271 OA ATOM 899 N ILE 1 98 14.212 12.276 34.849 1.00 23.16 -0.346 N ATOM 900 HN ILE 1 98 14.221 11.953 35.795 1.00 0.00 0.163 HD ATOM 901 CA ILE 1 98 14.304 13.696 34.572 1.00 25.02 0.180 C ATOM 902 CB ILE 1 98 13.008 14.426 35.028 1.00 25.75 0.013 C ATOM 903 CG2 ILE 1 98 13.079 15.852 34.507 1.00 25.25 0.012 C ATOM 904 CG1 ILE 1 98 11.741 13.707 34.506 1.00 21.15 0.002 C ATOM 905 CD1 ILE 1 98 10.449 14.401 34.938 1.00 0.00 0.005 C ATOM 906 C ILE 1 98 15.492 14.196 35.380 1.00 26.78 0.241 C ATOM 907 O ILE 1 98 15.499 14.053 36.608 1.00 25.50 -0.271 OA ATOM 908 N ASP 1 99 16.531 14.737 34.775 1.00 30.05 -0.345 N ATOM 909 HN ASP 1 99 16.529 14.758 33.775 1.00 0.00 0.163 HD ATOM 910 CA ASP 1 99 17.669 15.299 35.514 1.00 28.42 0.186 C ATOM 911 CB ASP 1 99 18.970 14.921 34.796 1.00 28.16 0.147 C ATOM 912 CG ASP 1 99 20.214 15.681 35.201 1.00 24.74 0.175 C ATOM 913 OD1 ASP 1 99 20.404 15.974 36.400 1.00 24.55 -0.648 OA ATOM 914 OD2 ASP 1 99 21.004 15.992 34.295 1.00 26.84 -0.648 OA ATOM 915 C ASP 1 99 17.503 16.816 35.570 1.00 26.62 0.241 C ATOM 916 O ASP 1 99 17.579 17.474 34.517 1.00 24.60 -0.271 OA ATOM 917 N GLY 1 100 17.301 17.297 36.792 1.00 24.95 -0.351 N ATOM 918 HN GLY 1 100 17.269 16.644 37.548 1.00 0.00 0.163 HD ATOM 919 CA GLY 1 100 17.128 18.719 37.056 1.00 25.46 0.225 C ATOM 920 C GLY 1 100 18.375 19.458 37.524 1.00 20.96 0.235 C ATOM 921 O GLY 1 100 18.327 20.642 37.834 1.00 24.83 -0.272 OA ATOM 922 N GLY 1 101 19.492 18.771 37.674 1.00 25.21 -0.351 N ATOM 923 HN GLY 1 101 19.462 17.788 37.492 1.00 0.00 0.163 HD ATOM 924 CA GLY 1 101 20.743 19.393 38.090 1.00 24.79 0.225 C ATOM 925 C GLY 1 101 21.403 20.159 36.957 1.00 25.66 0.236 C ATOM 926 O GLY 1 101 21.101 19.955 35.769 1.00 24.35 -0.272 OA ATOM 927 N ASN 1 102 22.363 21.013 37.280 1.00 27.41 -0.346 N ATOM 928 HN ASN 1 102 22.617 21.121 38.241 1.00 0.00 0.163 HD ATOM 929 CA ASN 1 102 23.054 21.798 36.251 1.00 30.45 0.185 C ATOM 930 CB ASN 1 102 23.651 23.057 36.907 1.00 33.76 0.137 C ATOM 931 CG ASN 1 102 22.677 24.228 36.989 1.00 37.30 0.217 C ATOM 932 OD1 ASN 1 102 22.766 25.185 36.224 1.00 36.65 -0.274 OA ATOM 933 ND2 ASN 1 102 21.730 24.227 37.901 1.00 39.22 -0.370 N ATOM 934 1HD2 ASN 1 102 21.092 24.995 37.954 1.00 0.00 0.159 HD ATOM 935 2HD2 ASN 1 102 21.654 23.458 38.536 1.00 0.00 0.159 HD ATOM 936 C ASN 1 102 24.123 20.947 35.556 1.00 30.98 0.241 C ATOM 937 O ASN 1 102 25.313 20.927 35.853 1.00 29.20 -0.271 OA ATOM 938 N SER 1 103 23.612 20.078 34.709 1.00 30.98 -0.344 N ATOM 939 HN SER 1 103 22.618 20.054 34.599 1.00 0.00 0.163 HD ATOM 940 CA SER 1 103 24.444 19.170 33.944 1.00 30.20 0.200 C ATOM 941 CB SER 1 103 23.663 17.906 33.600 1.00 25.93 0.199 C ATOM 942 OG SER 1 103 23.365 17.165 34.768 1.00 26.99 -0.398 OA ATOM 943 HG SER 1 103 22.883 16.398 34.488 1.00 0.00 0.209 HD ATOM 944 C SER 1 103 24.809 19.910 32.674 1.00 32.06 0.243 C ATOM 945 O SER 1 103 24.014 20.750 32.231 1.00 36.28 -0.271 OA ATOM 946 N GLU 1 104 25.971 19.618 32.110 1.00 33.45 -0.346 N ATOM 947 HN GLU 1 104 26.624 19.005 32.555 1.00 0.00 0.163 HD ATOM 948 CA GLU 1 104 26.291 20.200 30.830 1.00 35.58 0.177 C ATOM 949 CB GLU 1 104 27.795 20.283 30.661 1.00 43.42 0.045 C ATOM 950 CG GLU 1 104 28.623 19.039 30.794 1.00 53.60 0.116 C ATOM 951 CD GLU 1 104 30.044 19.367 30.392 1.00 61.47 0.172 C ATOM 952 OE1 GLU 1 104 30.796 19.906 31.241 1.00 64.25 -0.648 OA ATOM 953 OE2 GLU 1 104 30.394 19.099 29.218 1.00 64.89 -0.648 OA ATOM 954 C GLU 1 104 25.645 19.356 29.735 1.00 33.03 0.241 C ATOM 955 O GLU 1 104 25.568 18.121 29.723 1.00 27.86 -0.271 OA ATOM 956 N TYR 1 105 25.234 20.126 28.760 1.00 31.93 -0.346 N ATOM 957 HN TYR 1 105 25.519 21.084 28.792 1.00 0.00 0.163 HD ATOM 958 CA TYR 1 105 24.409 19.659 27.671 1.00 28.19 0.180 C ATOM 959 CB TYR 1 105 24.194 20.846 26.729 1.00 24.77 0.073 C ATOM 960 CG TYR 1 105 25.339 21.285 25.830 1.00 19.64 -0.056 A ATOM 961 CD1 TYR 1 105 26.336 22.177 26.241 1.00 17.51 0.010 A ATOM 962 CE1 TYR 1 105 27.322 22.601 25.351 1.00 18.69 0.037 A ATOM 963 CD2 TYR 1 105 25.360 20.836 24.507 1.00 20.77 0.010 A ATOM 964 CE2 TYR 1 105 26.336 21.252 23.610 1.00 21.60 0.037 A ATOM 965 CZ TYR 1 105 27.314 22.136 24.035 1.00 21.28 0.065 A ATOM 966 OH TYR 1 105 28.205 22.608 23.105 1.00 21.05 -0.361 OA ATOM 967 HH TYR 1 105 28.050 22.180 22.273 1.00 0.00 0.217 HD ATOM 968 C TYR 1 105 24.910 18.435 26.914 1.00 27.75 0.241 C ATOM 969 O TYR 1 105 24.094 17.675 26.403 1.00 25.89 -0.271 OA ATOM 970 N ARG 1 106 26.214 18.192 26.833 1.00 32.23 -0.346 N ATOM 971 HN ARG 1 106 26.880 18.784 27.286 1.00 0.00 0.163 HD ATOM 972 CA ARG 1 106 26.673 17.038 26.067 1.00 35.35 0.176 C ATOM 973 CB ARG 1 106 28.133 17.283 25.656 1.00 39.34 0.036 C ATOM 974 CG ARG 1 106 28.092 17.995 24.304 1.00 46.15 0.023 C ATOM 975 CD ARG 1 106 29.412 18.376 23.677 1.00 52.79 0.138 C ATOM 976 NE ARG 1 106 30.044 19.414 24.476 1.00 59.20 -0.227 N ATOM 977 HE ARG 1 106 29.672 19.645 25.375 1.00 0.00 0.177 HD ATOM 978 CZ ARG 1 106 31.116 20.126 24.125 1.00 63.25 0.665 C ATOM 979 NH1 ARG 1 106 31.742 19.956 22.954 1.00 64.00 -0.235 N ATOM 980 1HH1 ARG 1 106 32.543 20.511 22.730 1.00 0.00 0.174 HD ATOM 981 2HH1 ARG 1 106 31.409 19.274 22.303 1.00 0.00 0.174 HD ATOM 982 NH2 ARG 1 106 31.574 21.021 24.994 1.00 64.22 -0.235 N ATOM 983 1HH2 ARG 1 106 32.376 21.574 24.767 1.00 0.00 0.174 HD ATOM 984 2HH2 ARG 1 106 31.117 21.142 25.875 1.00 0.00 0.174 HD ATOM 985 C ARG 1 106 26.483 15.701 26.780 1.00 33.53 0.241 C ATOM 986 O ARG 1 106 26.267 14.685 26.120 1.00 32.03 -0.271 OA ATOM 987 N ASP 1 107 26.392 15.721 28.108 1.00 33.07 -0.346 N ATOM 988 HN ASP 1 107 26.507 16.609 28.554 1.00 0.00 0.163 HD ATOM 989 CA ASP 1 107 26.136 14.521 28.922 1.00 29.94 0.186 C ATOM 990 CB ASP 1 107 26.462 14.801 30.395 1.00 34.78 0.147 C ATOM 991 CG ASP 1 107 27.950 14.832 30.680 1.00 37.94 0.175 C ATOM 992 OD1 ASP 1 107 28.693 15.597 30.035 1.00 42.50 -0.648 OA ATOM 993 OD2 ASP 1 107 28.390 14.073 31.562 1.00 46.76 -0.648 OA ATOM 994 C ASP 1 107 24.667 14.138 28.779 1.00 27.45 0.241 C ATOM 995 O ASP 1 107 24.294 12.971 28.636 1.00 26.70 -0.271 OA ATOM 996 N THR 1 108 23.842 15.166 28.763 1.00 26.75 -0.344 N ATOM 997 HN THR 1 108 24.240 16.076 28.881 1.00 0.00 0.163 HD ATOM 998 CA THR 1 108 22.419 15.025 28.585 1.00 25.29 0.205 C ATOM 999 CB THR 1 108 21.795 16.431 28.674 1.00 25.09 0.146 C ATOM 1000 OG1 THR 1 108 22.247 17.010 29.906 1.00 23.74 -0.393 OA ATOM 1001 HG1 THR 1 108 21.862 17.875 29.958 1.00 0.00 0.210 HD ATOM 1002 CG2 THR 1 108 20.269 16.419 28.652 1.00 25.03 0.042 C ATOM 1003 C THR 1 108 22.117 14.350 27.253 1.00 28.86 0.243 C ATOM 1004 O THR 1 108 21.284 13.438 27.265 1.00 34.45 -0.271 OA ATOM 1005 N MET 1 109 22.766 14.695 26.133 1.00 28.43 -0.346 N ATOM 1006 HN MET 1 109 23.478 15.397 26.156 1.00 0.00 0.163 HD ATOM 1007 CA MET 1 109 22.432 14.041 24.869 1.00 30.84 0.177 C ATOM 1008 CB MET 1 109 22.952 14.829 23.664 1.00 33.45 0.045 C ATOM 1009 CG MET 1 109 24.255 15.563 23.719 1.00 37.66 0.076 C ATOM 1010 SD MET 1 109 24.298 16.931 22.546 1.00 43.56 -0.173 SA ATOM 1011 CE MET 1 109 23.285 18.187 23.317 1.00 45.26 0.089 C ATOM 1012 C MET 1 109 22.941 12.626 24.781 1.00 26.76 0.241 C ATOM 1013 O MET 1 109 22.272 11.811 24.156 1.00 30.38 -0.271 OA ATOM 1014 N ARG 1 110 24.015 12.341 25.496 1.00 27.44 -0.346 N ATOM 1015 HN ARG 1 110 24.424 13.108 25.989 1.00 0.00 0.163 HD ATOM 1016 CA ARG 1 110 24.612 11.010 25.598 1.00 30.76 0.176 C ATOM 1017 CB ARG 1 110 25.915 11.093 26.409 1.00 32.76 0.036 C ATOM 1018 CG ARG 1 110 26.802 9.857 26.401 1.00 39.34 0.023 C ATOM 1019 CD ARG 1 110 27.816 9.852 27.541 1.00 43.37 0.138 C ATOM 1020 NE ARG 1 110 27.129 9.600 28.807 1.00 45.49 -0.227 N ATOM 1021 HE ARG 1 110 26.405 8.911 28.851 1.00 0.00 0.177 HD ATOM 1022 CZ ARG 1 110 27.355 10.203 29.975 1.00 46.70 0.665 C ATOM 1023 NH1 ARG 1 110 28.276 11.147 30.168 1.00 47.02 -0.235 N ATOM 1024 1HH1 ARG 1 110 28.390 11.556 31.073 1.00 0.00 0.174 HD ATOM 1025 2HH1 ARG 1 110 28.853 11.446 29.408 1.00 0.00 0.174 HD ATOM 1026 NH2 ARG 1 110 26.568 9.872 30.974 1.00 47.64 -0.235 N ATOM 1027 1HH2 ARG 1 110 26.695 10.295 31.871 1.00 0.00 0.174 HD ATOM 1028 2HH2 ARG 1 110 25.843 9.197 30.837 1.00 0.00 0.174 HD ATOM 1029 C ARG 1 110 23.613 10.101 26.311 1.00 31.19 0.241 C ATOM 1030 O ARG 1 110 23.136 9.084 25.787 1.00 29.35 -0.271 OA ATOM 1031 N ARG 1 111 23.244 10.569 27.491 1.00 28.37 -0.346 N ATOM 1032 HN ARG 1 111 23.620 11.440 27.807 1.00 0.00 0.163 HD ATOM 1033 CA ARG 1 111 22.310 9.843 28.326 1.00 27.62 0.176 C ATOM 1034 CB ARG 1 111 22.117 10.590 29.653 1.00 24.69 0.036 C ATOM 1035 CG ARG 1 111 23.357 10.642 30.520 1.00 21.47 0.023 C ATOM 1036 CD ARG 1 111 23.148 11.581 31.683 1.00 22.90 0.138 C ATOM 1037 NE ARG 1 111 24.358 11.647 32.494 1.00 26.23 -0.227 N ATOM 1038 HE ARG 1 111 24.942 10.840 32.582 1.00 0.00 0.177 HD ATOM 1039 CZ ARG 1 111 24.784 12.721 33.159 1.00 27.60 0.665 C ATOM 1040 NH1 ARG 1 111 24.121 13.877 33.158 1.00 25.82 -0.235 N ATOM 1041 1HH1 ARG 1 111 24.477 14.658 33.671 1.00 0.00 0.174 HD ATOM 1042 2HH1 ARG 1 111 23.267 13.963 32.644 1.00 0.00 0.174 HD ATOM 1043 NH2 ARG 1 111 25.954 12.658 33.775 1.00 27.54 -0.235 N ATOM 1044 1HH2 ARG 1 111 26.296 13.450 34.281 1.00 0.00 0.174 HD ATOM 1045 2HH2 ARG 1 111 26.496 11.818 33.735 1.00 0.00 0.174 HD ATOM 1046 C ARG 1 111 20.974 9.669 27.628 1.00 27.65 0.241 C ATOM 1047 O ARG 1 111 20.400 8.590 27.709 1.00 30.96 -0.271 OA ATOM 1048 N CYS 1 112 20.505 10.680 26.912 1.00 29.07 -0.345 N ATOM 1049 HN CYS 1 112 21.064 11.506 26.838 1.00 0.00 0.163 HD ATOM 1050 CA CYS 1 112 19.216 10.618 26.241 1.00 33.36 0.185 C ATOM 1051 CB CYS 1 112 18.937 12.012 25.677 1.00 32.01 0.105 C ATOM 1052 SG CYS 1 112 17.251 12.309 25.092 1.00 42.75 -0.180 SA ATOM 1053 HG CYS 1 112 17.154 13.558 24.630 1.00 0.00 0.101 HD ATOM 1054 C CYS 1 112 19.209 9.538 25.150 1.00 35.70 0.241 C ATOM 1055 O CYS 1 112 18.252 8.762 25.103 1.00 31.98 -0.271 OA ATOM 1056 N ARG 1 113 20.250 9.458 24.306 1.00 39.97 -0.346 N ATOM 1057 HN ARG 1 113 20.977 10.132 24.438 1.00 0.00 0.163 HD ATOM 1058 CA ARG 1 113 20.364 8.467 23.242 1.00 45.06 0.176 C ATOM 1059 CB ARG 1 113 21.622 8.813 22.441 1.00 51.91 0.036 C ATOM 1060 CG ARG 1 113 21.764 8.277 21.023 1.00 59.89 0.023 C ATOM 1061 CD ARG 1 113 22.644 9.233 20.216 1.00 69.99 0.138 C ATOM 1062 NE ARG 1 113 22.031 10.564 20.000 1.00 79.98 -0.227 N ATOM 1063 HE ARG 1 113 21.230 10.652 19.408 1.00 0.00 0.177 HD ATOM 1064 CZ ARG 1 113 22.440 11.730 20.529 1.00 84.24 0.665 C ATOM 1065 NH1 ARG 1 113 23.497 11.789 21.343 1.00 86.74 -0.235 N ATOM 1066 1HH1 ARG 1 113 23.785 12.667 21.726 1.00 0.00 0.174 HD ATOM 1067 2HH1 ARG 1 113 24.001 10.955 21.570 1.00 0.00 0.174 HD ATOM 1068 NH2 ARG 1 113 21.797 12.864 20.237 1.00 86.76 -0.235 N ATOM 1069 1HH2 ARG 1 113 22.105 13.729 20.633 1.00 0.00 0.174 HD ATOM 1070 2HH2 ARG 1 113 21.008 12.848 19.623 1.00 0.00 0.174 HD ATOM 1071 C ARG 1 113 20.426 7.059 23.852 1.00 45.80 0.241 C ATOM 1072 O ARG 1 113 19.566 6.215 23.540 1.00 45.16 -0.271 OA ATOM 1073 N ASP 1 114 21.374 6.853 24.773 1.00 42.88 -0.346 N ATOM 1074 HN ASP 1 114 21.993 7.611 24.978 1.00 0.00 0.163 HD ATOM 1075 CA ASP 1 114 21.528 5.579 25.473 1.00 43.29 0.186 C ATOM 1076 CB ASP 1 114 22.596 5.687 26.592 1.00 46.98 0.147 C ATOM 1077 CG ASP 1 114 24.032 5.905 26.129 1.00 52.64 0.175 C ATOM 1078 OD1 ASP 1 114 24.277 6.113 24.914 1.00 55.18 -0.648 OA ATOM 1079 OD2 ASP 1 114 24.932 5.881 27.005 1.00 57.16 -0.648 OA ATOM 1080 C ASP 1 114 20.217 5.105 26.105 1.00 39.97 0.241 C ATOM 1081 O ASP 1 114 19.739 4.008 25.795 1.00 44.20 -0.271 OA ATOM 1082 N LEU 1 115 19.590 5.907 26.940 1.00 33.60 -0.346 N ATOM 1083 HN LEU 1 115 19.975 6.808 27.139 1.00 0.00 0.163 HD ATOM 1084 CA LEU 1 115 18.351 5.504 27.574 1.00 32.21 0.177 C ATOM 1085 CB LEU 1 115 17.926 6.555 28.590 1.00 28.35 0.038 C ATOM 1086 CG LEU 1 115 18.772 6.694 29.844 1.00 25.47 -0.020 C ATOM 1087 CD1 LEU 1 115 18.021 7.609 30.771 1.00 26.93 0.009 C ATOM 1088 CD2 LEU 1 115 18.949 5.378 30.575 1.00 23.00 0.009 C ATOM 1089 C LEU 1 115 17.247 5.291 26.543 1.00 35.49 0.241 C ATOM 1090 O LEU 1 115 16.512 4.311 26.696 1.00 35.79 -0.271 OA ATOM 1091 N LYS 1 116 17.184 6.101 25.471 1.00 38.04 -0.346 N ATOM 1092 HN LYS 1 116 17.879 6.817 25.415 1.00 0.00 0.163 HD ATOM 1093 CA LYS 1 116 16.174 5.983 24.417 1.00 38.92 0.176 C ATOM 1094 CB LYS 1 116 16.417 6.961 23.259 1.00 41.44 0.035 C ATOM 1095 CG LYS 1 116 15.502 6.932 22.024 1.00 41.33 0.004 C ATOM 1096 CD LYS 1 116 15.923 8.076 21.095 1.00 44.67 0.027 C ATOM 1097 CE LYS 1 116 15.107 8.216 19.808 1.00 46.98 0.229 C ATOM 1098 NZ LYS 1 116 13.685 8.617 20.026 1.00 48.89 -0.079 N ATOM 1099 HZ1 LYS 1 116 13.201 8.690 19.108 1.00 0.00 0.274 HD ATOM 1100 HZ2 LYS 1 116 13.209 7.902 20.613 1.00 0.00 0.274 HD ATOM 1101 HZ3 LYS 1 116 13.655 9.538 20.508 1.00 0.00 0.274 HD ATOM 1102 C LYS 1 116 16.195 4.580 23.846 1.00 39.40 0.241 C ATOM 1103 O LYS 1 116 15.117 3.974 23.775 1.00 39.19 -0.271 OA ATOM 1104 N ASP 1 117 17.352 4.012 23.507 1.00 38.56 -0.346 N ATOM 1105 HN ASP 1 117 18.251 4.436 23.617 1.00 0.00 0.163 HD ATOM 1106 CA ASP 1 117 17.247 2.680 22.940 1.00 46.12 0.186 C ATOM 1107 CB ASP 1 117 18.411 2.405 21.948 1.00 50.68 0.147 C ATOM 1108 CG ASP 1 117 19.834 2.481 22.434 1.00 57.26 0.175 C ATOM 1109 OD1 ASP 1 117 20.251 1.560 23.161 1.00 65.08 -0.648 OA ATOM 1110 OD2 ASP 1 117 20.544 3.438 22.055 1.00 61.86 -0.648 OA ATOM 1111 C ASP 1 117 17.146 1.596 24.012 1.00 47.17 0.241 C ATOM 1112 O ASP 1 117 16.983 0.421 23.670 1.00 54.25 -0.271 OA ATOM 1113 N LYS 1 118 17.178 1.936 25.296 1.00 43.10 -0.346 N ATOM 1114 HN LYS 1 118 17.436 2.864 25.564 1.00 0.00 0.163 HD ATOM 1115 CA LYS 1 118 16.836 0.952 26.323 1.00 39.68 0.176 C ATOM 1116 CB LYS 1 118 17.692 1.158 27.573 1.00 40.49 0.035 C ATOM 1117 CG LYS 1 118 19.160 0.857 27.345 1.00 44.73 0.004 C ATOM 1118 CD LYS 1 118 19.918 1.288 28.592 1.00 48.39 0.027 C ATOM 1119 CE LYS 1 118 21.441 1.129 28.491 1.00 54.46 0.229 C ATOM 1120 NZ LYS 1 118 22.125 2.173 27.665 1.00 55.51 -0.079 N ATOM 1121 HZ1 LYS 1 118 23.148 1.989 27.651 1.00 0.00 0.274 HD ATOM 1122 HZ2 LYS 1 118 21.755 2.144 26.694 1.00 0.00 0.274 HD ATOM 1123 HZ3 LYS 1 118 21.947 3.112 28.076 1.00 0.00 0.274 HD ATOM 1124 C LYS 1 118 15.341 1.110 26.655 1.00 36.25 0.240 C ATOM 1125 O LYS 1 118 14.841 0.480 27.590 1.00 35.24 -0.271 OA ATOM 1126 N GLY 1 119 14.606 1.941 25.912 1.00 34.19 -0.351 N ATOM 1127 HN GLY 1 119 15.080 2.435 25.183 1.00 0.00 0.163 HD ATOM 1128 CA GLY 1 119 13.177 2.149 26.118 1.00 32.68 0.225 C ATOM 1129 C GLY 1 119 12.810 3.144 27.216 1.00 34.19 0.236 C ATOM 1130 O GLY 1 119 11.613 3.395 27.427 1.00 34.94 -0.272 OA ATOM 1131 N ILE 1 120 13.787 3.741 27.894 1.00 35.94 -0.346 N ATOM 1132 HN ILE 1 120 14.716 3.520 27.595 1.00 0.00 0.163 HD ATOM 1133 CA ILE 1 120 13.581 4.672 29.016 1.00 34.66 0.180 C ATOM 1134 CB ILE 1 120 14.712 4.503 30.087 1.00 31.74 0.013 C ATOM 1135 CG2 ILE 1 120 14.482 5.469 31.230 1.00 29.28 0.012 C ATOM 1136 CG1 ILE 1 120 14.737 3.052 30.619 1.00 31.17 0.002 C ATOM 1137 CD1 ILE 1 120 15.824 2.828 31.670 1.00 0.00 0.005 C ATOM 1138 C ILE 1 120 13.629 6.084 28.426 1.00 33.66 0.241 C ATOM 1139 O ILE 1 120 14.575 6.398 27.707 1.00 33.69 -0.271 OA ATOM 1140 N LEU 1 121 12.636 6.920 28.706 1.00 31.79 -0.346 N ATOM 1141 HN LEU 1 121 11.911 6.599 29.314 1.00 0.00 0.163 HD ATOM 1142 CA LEU 1 121 12.538 8.282 28.179 1.00 28.92 0.177 C ATOM 1143 CB LEU 1 121 11.062 8.608 27.998 1.00 29.40 0.038 C ATOM 1144 CG LEU 1 121 10.186 8.026 26.862 1.00 29.93 -0.020 C ATOM 1145 CD1 LEU 1 121 10.493 6.575 26.514 1.00 31.39 0.009 C ATOM 1146 CD2 LEU 1 121 8.752 8.153 27.349 1.00 31.33 0.009 C ATOM 1147 C LEU 1 121 13.211 9.300 29.108 1.00 29.88 0.241 C ATOM 1148 O LEU 1 121 12.852 9.444 30.282 1.00 28.08 -0.271 OA ATOM 1149 N PHE 1 122 14.212 9.992 28.603 1.00 31.28 -0.346 N ATOM 1150 HN PHE 1 122 14.444 9.823 27.645 1.00 0.00 0.163 HD ATOM 1151 CA PHE 1 122 14.973 10.969 29.371 1.00 30.33 0.180 C ATOM 1152 CB PHE 1 122 16.463 10.651 29.192 1.00 26.77 0.073 C ATOM 1153 CG PHE 1 122 17.427 11.353 30.109 1.00 26.02 -0.056 A ATOM 1154 CD1 PHE 1 122 17.499 11.014 31.468 1.00 22.46 0.007 A ATOM 1155 CD2 PHE 1 122 18.279 12.361 29.610 1.00 28.51 0.007 A ATOM 1156 CE1 PHE 1 122 18.407 11.664 32.302 1.00 26.59 0.001 A ATOM 1157 CE2 PHE 1 122 19.182 13.008 30.453 1.00 27.78 0.001 A ATOM 1158 CZ PHE 1 122 19.247 12.656 31.800 1.00 27.21 0.000 A ATOM 1159 C PHE 1 122 14.698 12.427 29.006 1.00 31.45 0.241 C ATOM 1160 O PHE 1 122 14.440 12.792 27.851 1.00 29.10 -0.271 OA ATOM 1161 N VAL 1 123 14.763 13.246 30.044 1.00 29.84 -0.346 N ATOM 1162 HN VAL 1 123 14.881 12.860 30.959 1.00 0.00 0.163 HD ATOM 1163 CA VAL 1 123 14.668 14.679 29.895 1.00 27.78 0.180 C ATOM 1164 CB VAL 1 123 13.164 15.149 30.045 1.00 24.21 0.009 C ATOM 1165 CG1 VAL 1 123 12.444 14.331 31.036 1.00 22.78 0.012 C ATOM 1166 CG2 VAL 1 123 13.105 16.594 30.468 1.00 25.08 0.012 C ATOM 1167 C VAL 1 123 15.571 15.349 30.928 1.00 28.02 0.241 C ATOM 1168 O VAL 1 123 15.597 14.993 32.108 1.00 28.69 -0.271 OA ATOM 1169 N GLY 1 124 16.373 16.273 30.414 1.00 25.44 -0.351 N ATOM 1170 HN GLY 1 124 16.403 16.384 29.421 1.00 0.00 0.163 HD ATOM 1171 CA GLY 1 124 17.186 17.103 31.247 1.00 25.15 0.225 C ATOM 1172 C GLY 1 124 16.496 18.455 31.328 1.00 26.98 0.236 C ATOM 1173 O GLY 1 124 16.282 19.114 30.293 1.00 30.28 -0.272 OA ATOM 1174 N SER 1 125 16.129 18.855 32.524 1.00 21.87 -0.344 N ATOM 1175 HN SER 1 125 16.281 18.275 33.325 1.00 0.00 0.163 HD ATOM 1176 CA SER 1 125 15.500 20.145 32.681 1.00 24.24 0.200 C ATOM 1177 CB SER 1 125 14.177 19.985 33.420 1.00 23.90 0.199 C ATOM 1178 OG SER 1 125 13.457 21.207 33.325 1.00 26.47 -0.398 OA ATOM 1179 HG SER 1 125 12.642 21.080 33.791 1.00 0.00 0.209 HD ATOM 1180 C SER 1 125 16.420 21.073 33.463 1.00 24.16 0.242 C ATOM 1181 O SER 1 125 17.119 20.635 34.378 1.00 26.71 -0.271 OA ATOM 1182 N GLY 1 126 16.484 22.324 33.054 1.00 24.82 -0.350 N ATOM 1183 HN GLY 1 126 16.043 22.597 32.199 1.00 0.00 0.163 HD ATOM 1184 CA GLY 1 126 17.197 23.311 33.846 1.00 24.96 0.225 C ATOM 1185 C GLY 1 126 16.213 23.879 34.852 1.00 27.92 0.236 C ATOM 1186 O GLY 1 126 15.021 23.976 34.466 1.00 22.46 -0.272 OA ATOM 1187 N VAL 1 127 16.659 24.155 36.110 1.00 28.08 -0.346 N ATOM 1188 HN VAL 1 127 17.587 23.909 36.388 1.00 0.00 0.163 HD ATOM 1189 CA VAL 1 127 15.750 24.817 37.040 1.00 26.00 0.180 C ATOM 1190 CB VAL 1 127 15.528 23.978 38.317 1.00 25.39 0.009 C ATOM 1191 CG1 VAL 1 127 14.455 24.628 39.195 1.00 22.10 0.012 C ATOM 1192 CG2 VAL 1 127 15.156 22.563 37.921 1.00 20.24 0.012 C ATOM 1193 C VAL 1 127 16.478 26.107 37.421 1.00 26.77 0.241 C ATOM 1194 O VAL 1 127 17.687 26.078 37.677 1.00 29.49 -0.271 OA ATOM 1195 N SER 1 128 15.716 27.181 37.437 1.00 25.33 -0.344 N ATOM 1196 HN SER 1 128 14.751 27.090 37.190 1.00 0.00 0.163 HD ATOM 1197 CA SER 1 128 16.244 28.472 37.801 1.00 24.79 0.200 C ATOM 1198 CB SER 1 128 16.388 29.309 36.520 1.00 25.06 0.199 C ATOM 1199 OG SER 1 128 16.973 30.593 36.748 1.00 29.47 -0.398 OA ATOM 1200 HG SER 1 128 17.017 31.026 35.906 1.00 0.00 0.209 HD ATOM 1201 C SER 1 128 15.275 29.097 38.802 1.00 23.05 0.242 C ATOM 1202 O SER 1 128 14.060 28.899 38.725 1.00 24.81 -0.271 OA ATOM 1203 N GLY 1 129 15.819 29.840 39.752 1.00 26.15 -0.350 N ATOM 1204 HN GLY 1 129 16.813 29.941 39.790 1.00 0.00 0.163 HD ATOM 1205 CA GLY 1 129 14.989 30.507 40.735 1.00 27.95 0.225 C ATOM 1206 C GLY 1 129 15.540 30.400 42.133 1.00 32.19 0.235 C ATOM 1207 O GLY 1 129 15.267 31.292 42.932 1.00 32.11 -0.272 OA ATOM 1208 N GLY 1 130 16.322 29.357 42.432 1.00 36.01 -0.351 N ATOM 1209 HN GLY 1 130 16.523 28.690 41.715 1.00 0.00 0.163 HD ATOM 1210 CA GLY 1 130 16.880 29.176 43.766 1.00 37.90 0.225 C ATOM 1211 C GLY 1 130 15.856 28.661 44.755 1.00 40.73 0.236 C ATOM 1212 O GLY 1 130 14.748 28.350 44.327 1.00 45.13 -0.272 OA ATOM 1213 N GLU 1 131 16.186 28.633 46.042 1.00 43.23 -0.346 N ATOM 1214 HN GLU 1 131 17.064 29.054 46.270 1.00 0.00 0.163 HD ATOM 1215 CA GLU 1 131 15.368 28.044 47.097 1.00 48.06 0.177 C ATOM 1216 CB GLU 1 131 15.919 28.381 48.470 1.00 50.09 0.045 C ATOM 1217 CG GLU 1 131 17.263 27.827 48.916 1.00 53.16 0.116 C ATOM 1218 CD GLU 1 131 17.568 28.177 50.373 1.00 57.18 0.172 C ATOM 1219 OE1 GLU 1 131 17.186 29.279 50.838 1.00 59.11 -0.648 OA ATOM 1220 OE2 GLU 1 131 18.190 27.346 51.072 1.00 57.00 -0.648 OA ATOM 1221 C GLU 1 131 13.896 28.411 47.127 1.00 49.42 0.241 C ATOM 1222 O GLU 1 131 13.067 27.512 46.969 1.00 51.83 -0.271 OA ATOM 1223 N ASP 1 132 13.535 29.675 47.326 1.00 50.99 -0.346 N ATOM 1224 HN ASP 1 132 14.240 30.374 47.441 1.00 0.00 0.163 HD ATOM 1225 CA ASP 1 132 12.125 30.051 47.378 1.00 53.29 0.186 C ATOM 1226 CB ASP 1 132 11.924 31.289 48.297 1.00 59.83 0.147 C ATOM 1227 CG ASP 1 132 12.715 32.538 47.977 1.00 61.77 0.175 C ATOM 1228 OD1 ASP 1 132 13.910 32.593 48.338 1.00 62.66 -0.648 OA ATOM 1229 OD2 ASP 1 132 12.124 33.463 47.383 1.00 65.28 -0.648 OA ATOM 1230 C ASP 1 132 11.513 30.302 46.008 1.00 47.60 0.241 C ATOM 1231 O ASP 1 132 10.290 30.429 45.885 1.00 47.89 -0.271 OA ATOM 1232 N GLY 1 133 12.364 30.300 44.989 1.00 41.43 -0.351 N ATOM 1233 HN GLY 1 133 13.347 30.301 45.171 1.00 0.00 0.163 HD ATOM 1234 CA GLY 1 133 11.885 30.297 43.621 1.00 37.80 0.225 C ATOM 1235 C GLY 1 133 11.277 28.917 43.405 1.00 38.54 0.236 C ATOM 1236 O GLY 1 133 10.090 28.786 43.102 1.00 40.56 -0.272 OA ATOM 1237 N ALA 1 134 12.063 27.878 43.692 1.00 37.37 -0.347 N ATOM 1238 HN ALA 1 134 12.992 28.138 43.955 1.00 0.00 0.163 HD ATOM 1239 CA ALA 1 134 11.685 26.458 43.652 1.00 36.64 0.172 C ATOM 1240 CB ALA 1 134 12.853 25.609 44.185 1.00 34.31 0.042 C ATOM 1241 C ALA 1 134 10.431 26.194 44.494 1.00 34.61 0.240 C ATOM 1242 O ALA 1 134 9.530 25.462 44.083 1.00 39.81 -0.271 OA ATOM 1243 N ARG 1 135 10.347 26.836 45.643 1.00 28.22 -0.346 N ATOM 1244 HN ARG 1 135 11.085 27.466 45.884 1.00 0.00 0.163 HD ATOM 1245 CA ARG 1 135 9.235 26.655 46.546 1.00 27.91 0.176 C ATOM 1246 CB ARG 1 135 9.565 27.366 47.873 1.00 24.29 0.036 C ATOM 1247 CG ARG 1 135 8.556 27.184 48.978 1.00 25.03 0.023 C ATOM 1248 CD ARG 1 135 8.330 25.722 49.284 1.00 25.56 0.138 C ATOM 1249 NE ARG 1 135 7.160 25.491 50.124 1.00 27.01 -0.227 N ATOM 1250 HE ARG 1 135 7.255 25.492 51.119 1.00 0.00 0.177 HD ATOM 1251 CZ ARG 1 135 5.927 25.270 49.668 1.00 28.49 0.665 C ATOM 1252 NH1 ARG 1 135 5.685 25.258 48.364 1.00 28.22 -0.235 N ATOM 1253 1HH1 ARG 1 135 4.758 25.092 48.029 1.00 0.00 0.174 HD ATOM 1254 2HH1 ARG 1 135 6.430 25.415 47.716 1.00 0.00 0.174 HD ATOM 1255 NH2 ARG 1 135 4.937 24.997 50.519 1.00 26.49 -0.235 N ATOM 1256 1HH2 ARG 1 135 4.013 24.832 50.175 1.00 0.00 0.174 HD ATOM 1257 2HH2 ARG 1 135 5.119 24.958 51.502 1.00 0.00 0.174 HD ATOM 1258 C ARG 1 135 7.905 27.144 45.997 1.00 27.48 0.241 C ATOM 1259 O ARG 1 135 6.942 26.388 46.122 1.00 29.88 -0.271 OA ATOM 1260 N TYR 1 136 7.839 28.357 45.444 1.00 27.91 -0.346 N ATOM 1261 HN TYR 1 136 8.681 28.880 45.310 1.00 0.00 0.163 HD ATOM 1262 CA TYR 1 136 6.565 28.924 45.036 1.00 30.73 0.180 C ATOM 1263 CB TYR 1 136 6.307 30.213 45.821 1.00 31.97 0.073 C ATOM 1264 CG TYR 1 136 6.243 30.056 47.323 1.00 34.54 -0.056 A ATOM 1265 CD1 TYR 1 136 5.182 29.359 47.937 1.00 36.81 0.010 A ATOM 1266 CE1 TYR 1 136 5.110 29.244 49.335 1.00 36.37 0.037 A ATOM 1267 CD2 TYR 1 136 7.236 30.630 48.139 1.00 37.53 0.010 A ATOM 1268 CE2 TYR 1 136 7.174 30.519 49.532 1.00 40.09 0.037 A ATOM 1269 CZ TYR 1 136 6.114 29.820 50.136 1.00 40.56 0.065 A ATOM 1270 OH TYR 1 136 6.078 29.664 51.525 1.00 41.98 -0.361 OA ATOM 1271 HH TYR 1 136 6.820 30.109 51.912 1.00 0.00 0.217 HD ATOM 1272 C TYR 1 136 6.410 29.213 43.544 1.00 31.30 0.241 C ATOM 1273 O TYR 1 136 5.396 29.826 43.149 1.00 35.99 -0.271 OA ATOM 1274 N GLY 1 137 7.378 28.833 42.723 1.00 24.22 -0.351 N ATOM 1275 HN GLY 1 137 8.216 28.415 43.073 1.00 0.00 0.163 HD ATOM 1276 CA GLY 1 137 7.212 29.030 41.294 1.00 24.26 0.225 C ATOM 1277 C GLY 1 137 8.508 29.220 40.559 1.00 19.61 0.238 C ATOM 1278 O GLY 1 137 8.934 30.367 40.414 1.00 17.87 -0.272 OA ATOM 1279 N PRO 1 138 9.207 28.147 40.162 1.00 20.79 -0.337 N ATOM 1280 CD PRO 1 138 8.989 26.753 40.615 1.00 19.11 0.127 C ATOM 1281 CA PRO 1 138 10.484 28.238 39.425 1.00 20.61 0.179 C ATOM 1282 CB PRO 1 138 11.173 26.957 39.810 1.00 22.22 0.037 C ATOM 1283 CG PRO 1 138 9.982 26.027 39.764 1.00 22.47 0.022 C ATOM 1284 C PRO 1 138 10.348 28.430 37.918 1.00 23.57 0.241 C ATOM 1285 O PRO 1 138 9.228 28.390 37.393 1.00 25.51 -0.271 OA ATOM 1286 N SER 1 139 11.462 28.633 37.236 1.00 26.16 -0.344 N ATOM 1287 HN SER 1 139 12.304 28.766 37.759 1.00 0.00 0.163 HD ATOM 1288 CA SER 1 139 11.501 28.669 35.775 1.00 28.09 0.200 C ATOM 1289 CB SER 1 139 12.419 29.757 35.243 1.00 30.36 0.199 C ATOM 1290 OG SER 1 139 12.520 29.771 33.836 1.00 30.87 -0.398 OA ATOM 1291 HG SER 1 139 13.110 30.479 33.612 1.00 0.00 0.209 HD ATOM 1292 C SER 1 139 12.106 27.313 35.459 1.00 25.68 0.243 C ATOM 1293 O SER 1 139 13.162 26.933 36.005 1.00 23.77 -0.271 OA ATOM 1294 N LEU 1 140 11.391 26.597 34.612 1.00 22.74 -0.346 N ATOM 1295 HN LEU 1 140 10.566 26.991 34.208 1.00 0.00 0.163 HD ATOM 1296 CA LEU 1 140 11.786 25.249 34.261 1.00 20.01 0.177 C ATOM 1297 CB LEU 1 140 10.709 24.293 34.673 1.00 17.95 0.038 C ATOM 1298 CG LEU 1 140 10.427 24.232 36.166 1.00 19.64 -0.020 C ATOM 1299 CD1 LEU 1 140 9.151 23.451 36.471 1.00 21.81 0.009 C ATOM 1300 CD2 LEU 1 140 11.652 23.632 36.798 1.00 18.79 0.009 C ATOM 1301 C LEU 1 140 11.987 25.187 32.777 1.00 20.02 0.241 C ATOM 1302 O LEU 1 140 11.148 25.731 32.061 1.00 21.50 -0.271 OA ATOM 1303 N MET 1 141 13.092 24.594 32.358 1.00 21.53 -0.346 N ATOM 1304 HN MET 1 141 13.692 24.190 33.049 1.00 0.00 0.163 HD ATOM 1305 CA MET 1 141 13.455 24.513 30.943 1.00 22.06 0.177 C ATOM 1306 CB MET 1 141 14.695 25.394 30.725 1.00 22.34 0.045 C ATOM 1307 CG MET 1 141 14.433 26.850 31.032 1.00 19.86 0.076 C ATOM 1308 SD MET 1 141 15.911 27.725 31.591 1.00 22.64 -0.173 SA ATOM 1309 CE MET 1 141 15.463 27.998 33.317 1.00 19.46 0.089 C ATOM 1310 C MET 1 141 13.722 23.061 30.545 1.00 21.04 0.243 C ATOM 1311 O MET 1 141 14.899 22.652 30.546 1.00 19.90 -0.271 OA ATOM 1312 N PRO 1 142 12.689 22.232 30.276 1.00 19.46 -0.337 N ATOM 1313 CD PRO 1 142 11.248 22.500 30.467 1.00 17.94 0.127 C ATOM 1314 CA PRO 1 142 12.858 20.812 29.905 1.00 20.94 0.179 C ATOM 1315 CB PRO 1 142 11.544 20.160 30.367 1.00 18.93 0.037 C ATOM 1316 CG PRO 1 142 10.595 21.237 29.949 1.00 19.97 0.022 C ATOM 1317 C PRO 1 142 13.184 20.527 28.442 1.00 19.13 0.241 C ATOM 1318 O PRO 1 142 12.633 21.150 27.529 1.00 21.00 -0.271 OA ATOM 1319 N GLY 1 143 14.083 19.584 28.237 1.00 18.66 -0.351 N ATOM 1320 HN GLY 1 143 14.525 19.175 29.035 1.00 0.00 0.163 HD ATOM 1321 CA GLY 1 143 14.438 19.135 26.911 1.00 17.70 0.225 C ATOM 1322 C GLY 1 143 14.883 17.692 26.998 1.00 22.38 0.235 C ATOM 1323 O GLY 1 143 15.275 17.279 28.105 1.00 21.28 -0.272 OA ATOM 1324 N GLY 1 144 14.787 16.938 25.899 1.00 22.85 -0.351 N ATOM 1325 HN GLY 1 144 14.410 17.360 25.075 1.00 0.00 0.163 HD ATOM 1326 CA GLY 1 144 15.209 15.544 25.870 1.00 25.56 0.225 C ATOM 1327 C GLY 1 144 14.473 14.750 24.804 1.00 29.17 0.236 C ATOM 1328 O GLY 1 144 14.626 14.995 23.599 1.00 33.40 -0.272 OA ATOM 1329 N ASN 1 145 13.665 13.787 25.222 1.00 34.83 -0.346 N ATOM 1330 HN ASN 1 145 13.595 13.719 26.217 1.00 0.00 0.163 HD ATOM 1331 CA ASN 1 145 12.902 12.857 24.368 1.00 33.70 0.185 C ATOM 1332 CB ASN 1 145 13.136 11.448 24.965 1.00 30.08 0.137 C ATOM 1333 CG ASN 1 145 12.506 10.259 24.276 1.00 30.77 0.217 C ATOM 1334 OD1 ASN 1 145 11.285 10.163 24.194 1.00 34.33 -0.274 OA ATOM 1335 ND2 ASN 1 145 13.282 9.313 23.776 1.00 27.11 -0.370 N ATOM 1336 1HD2 ASN 1 145 12.870 8.524 23.319 1.00 0.00 0.159 HD ATOM 1337 2HD2 ASN 1 145 14.275 9.392 23.858 1.00 0.00 0.159 HD ATOM 1338 C ASN 1 145 11.459 13.345 24.473 1.00 35.10 0.241 C ATOM 1339 O ASN 1 145 10.909 13.281 25.576 1.00 38.03 -0.271 OA ATOM 1340 N LYS 1 146 10.809 13.816 23.409 1.00 34.31 -0.346 N ATOM 1341 HN LYS 1 146 11.232 13.752 22.505 1.00 0.00 0.163 HD ATOM 1342 CA LYS 1 146 9.490 14.422 23.550 1.00 39.97 0.176 C ATOM 1343 CB LYS 1 146 9.087 15.106 22.223 1.00 42.12 0.035 C ATOM 1344 CG LYS 1 146 8.292 16.369 22.554 1.00 42.88 0.004 C ATOM 1345 CD LYS 1 146 7.587 17.055 21.402 1.00 44.38 0.027 C ATOM 1346 CE LYS 1 146 6.850 18.270 21.947 1.00 41.54 0.229 C ATOM 1347 NZ LYS 1 146 5.981 18.925 20.929 1.00 46.04 -0.079 N ATOM 1348 HZ1 LYS 1 146 5.505 19.745 21.356 1.00 0.00 0.274 HD ATOM 1349 HZ2 LYS 1 146 6.564 19.241 20.127 1.00 0.00 0.274 HD ATOM 1350 HZ3 LYS 1 146 5.268 18.246 20.593 1.00 0.00 0.274 HD ATOM 1351 C LYS 1 146 8.366 13.481 24.006 1.00 41.94 0.241 C ATOM 1352 O LYS 1 146 7.356 14.002 24.482 1.00 43.87 -0.271 OA ATOM 1353 N GLU 1 147 8.491 12.146 23.937 1.00 45.50 -0.346 N ATOM 1354 HN GLU 1 147 9.334 11.790 23.533 1.00 0.00 0.163 HD ATOM 1355 CA GLU 1 147 7.456 11.209 24.423 1.00 46.36 0.177 C ATOM 1356 CB GLU 1 147 7.875 9.759 24.158 1.00 48.65 0.045 C ATOM 1357 CG GLU 1 147 7.912 9.288 22.706 1.00 55.80 0.116 C ATOM 1358 CD GLU 1 147 8.328 7.824 22.564 1.00 60.42 0.172 C ATOM 1359 OE1 GLU 1 147 7.487 6.938 22.846 1.00 62.62 -0.648 OA ATOM 1360 OE2 GLU 1 147 9.495 7.561 22.179 1.00 60.90 -0.648 OA ATOM 1361 C GLU 1 147 7.189 11.362 25.930 1.00 41.25 0.241 C ATOM 1362 O GLU 1 147 6.116 11.011 26.446 1.00 44.08 -0.271 OA ATOM 1363 N ALA 1 148 8.190 11.875 26.632 1.00 35.94 -0.346 N ATOM 1364 HN ALA 1 148 9.037 12.068 26.136 1.00 0.00 0.163 HD ATOM 1365 CA ALA 1 148 8.106 12.158 28.050 1.00 29.12 0.172 C ATOM 1366 CB ALA 1 148 9.484 12.453 28.560 1.00 24.61 0.042 C ATOM 1367 C ALA 1 148 7.183 13.335 28.336 1.00 30.93 0.240 C ATOM 1368 O ALA 1 148 6.275 13.223 29.175 1.00 35.85 -0.271 OA ATOM 1369 N TRP 1 149 7.323 14.389 27.543 1.00 30.90 -0.346 N ATOM 1370 HN TRP 1 149 7.903 14.273 26.737 1.00 0.00 0.163 HD ATOM 1371 CA TRP 1 149 6.681 15.674 27.796 1.00 31.61 0.181 C ATOM 1372 CB TRP 1 149 6.868 16.601 26.583 1.00 29.24 0.075 C ATOM 1373 CG TRP 1 149 6.263 17.970 26.697 1.00 24.97 -0.028 A ATOM 1374 CD2 TRP 1 149 6.388 18.917 27.784 1.00 22.09 -0.002 A ATOM 1375 CE2 TRP 1 149 5.612 20.055 27.420 1.00 19.87 0.042 A ATOM 1376 CE3 TRP 1 149 7.058 18.931 29.029 1.00 18.92 0.014 C ATOM 1377 CD1 TRP 1 149 5.448 18.553 25.761 1.00 22.84 0.096 A ATOM 1378 NE1 TRP 1 149 5.055 19.802 26.193 1.00 22.47 -0.365 N ATOM 1379 HE1 TRP 1 149 4.467 20.394 25.679 1.00 0.00 0.165 HD ATOM 1380 CZ2 TRP 1 149 5.508 21.180 28.239 1.00 18.58 0.030 A ATOM 1381 CZ3 TRP 1 149 6.944 20.054 29.844 1.00 17.02 0.001 A ATOM 1382 CH2 TRP 1 149 6.174 21.161 29.443 1.00 17.83 0.002 A ATOM 1383 C TRP 1 149 5.211 15.628 28.164 1.00 35.26 0.243 C ATOM 1384 O TRP 1 149 4.918 16.154 29.242 1.00 36.87 -0.271 OA ATOM 1385 N PRO 1 150 4.256 15.012 27.443 1.00 37.61 -0.337 N ATOM 1386 CD PRO 1 150 4.389 14.291 26.162 1.00 38.28 0.127 C ATOM 1387 CA PRO 1 150 2.847 15.006 27.866 1.00 38.41 0.179 C ATOM 1388 CB PRO 1 150 2.163 14.265 26.711 1.00 38.37 0.037 C ATOM 1389 CG PRO 1 150 3.241 13.348 26.277 1.00 41.33 0.022 C ATOM 1390 C PRO 1 150 2.604 14.410 29.271 1.00 38.90 0.241 C ATOM 1391 O PRO 1 150 1.642 14.764 29.957 1.00 38.07 -0.271 OA ATOM 1392 N HSD 1 151 3.514 13.556 29.730 1.00 36.34 -0.346 N ATOM 1393 HN HSD 1 151 4.306 13.345 29.158 1.00 0.00 0.163 HD ATOM 1394 CA HSD 1 151 3.379 12.934 31.029 1.00 37.84 0.182 C ATOM 1395 CB HSD 1 151 4.178 11.658 31.038 1.00 39.01 0.093 C ATOM 1396 CG HSD 1 151 3.627 10.684 30.049 1.00 42.07 0.030 A ATOM 1397 CD2 HSD 1 151 2.401 10.111 29.977 1.00 40.20 0.143 A ATOM 1398 ND1 HSD 1 151 4.325 10.240 28.943 1.00 43.39 -0.353 N ATOM 1399 HD1 HSD 1 151 5.245 10.468 28.696 1.00 0.00 0.166 HD ATOM 1400 CE1 HSD 1 151 3.567 9.432 28.224 1.00 43.40 0.207 A ATOM 1401 NE2 HSD 1 151 2.401 9.349 28.842 1.00 41.70 -0.254 NA ATOM 1402 C HSD 1 151 3.808 13.817 32.191 1.00 40.33 0.241 C ATOM 1403 O HSD 1 151 3.280 13.678 33.299 1.00 43.65 -0.271 OA ATOM 1404 N ILE 1 152 4.765 14.704 31.943 1.00 40.38 -0.346 N ATOM 1405 HN ILE 1 152 5.128 14.750 31.012 1.00 0.00 0.163 HD ATOM 1406 CA ILE 1 152 5.293 15.600 32.977 1.00 34.31 0.180 C ATOM 1407 CB ILE 1 152 6.821 15.620 32.912 1.00 30.48 0.013 C ATOM 1408 CG2 ILE 1 152 7.437 14.235 33.130 1.00 30.26 0.012 C ATOM 1409 CG1 ILE 1 152 7.363 16.111 31.570 1.00 28.56 0.002 C ATOM 1410 CD1 ILE 1 152 8.891 16.125 31.520 1.00 0.00 0.005 C ATOM 1411 C ILE 1 152 4.732 17.020 32.826 1.00 34.39 0.241 C ATOM 1412 O ILE 1 152 4.773 17.787 33.794 1.00 35.55 -0.271 OA ATOM 1413 N LYS 1 153 4.143 17.358 31.684 1.00 33.52 -0.346 N ATOM 1414 HN LYS 1 153 4.046 16.630 31.005 1.00 0.00 0.163 HD ATOM 1415 CA LYS 1 153 3.648 18.698 31.386 1.00 34.15 0.176 C ATOM 1416 CB LYS 1 153 2.870 18.606 30.059 1.00 32.95 0.035 C ATOM 1417 CG LYS 1 153 2.132 19.836 29.578 1.00 32.78 0.004 C ATOM 1418 CD LYS 1 153 1.584 19.572 28.184 1.00 39.80 0.027 C ATOM 1419 CE LYS 1 153 0.417 20.467 27.735 1.00 45.54 0.229 C ATOM 1420 NZ LYS 1 153 0.723 21.929 27.664 1.00 45.52 -0.079 N ATOM 1421 HZ1 LYS 1 153 -0.124 22.446 27.353 1.00 0.00 0.274 HD ATOM 1422 HZ2 LYS 1 153 1.011 22.269 28.604 1.00 0.00 0.274 HD ATOM 1423 HZ3 LYS 1 153 1.495 22.089 26.986 1.00 0.00 0.274 HD ATOM 1424 C LYS 1 153 2.802 19.302 32.509 1.00 32.82 0.241 C ATOM 1425 O LYS 1 153 3.101 20.406 32.974 1.00 35.72 -0.271 OA ATOM 1426 N ALA 1 154 1.830 18.556 33.014 1.00 30.09 -0.346 N ATOM 1427 HN ALA 1 154 1.724 17.622 32.673 1.00 0.00 0.163 HD ATOM 1428 CA ALA 1 154 0.924 19.061 34.042 1.00 31.41 0.172 C ATOM 1429 CB ALA 1 154 -0.156 18.009 34.298 1.00 27.77 0.042 C ATOM 1430 C ALA 1 154 1.644 19.430 35.337 1.00 31.14 0.240 C ATOM 1431 O ALA 1 154 1.341 20.457 35.940 1.00 38.73 -0.271 OA ATOM 1432 N ILE 1 155 2.627 18.634 35.728 1.00 29.31 -0.346 N ATOM 1433 HN ILE 1 155 2.855 17.846 35.156 1.00 0.00 0.163 HD ATOM 1434 CA ILE 1 155 3.370 18.876 36.951 1.00 25.87 0.180 C ATOM 1435 CB ILE 1 155 4.230 17.648 37.280 1.00 27.76 0.013 C ATOM 1436 CG2 ILE 1 155 4.911 17.849 38.635 1.00 27.46 0.012 C ATOM 1437 CG1 ILE 1 155 3.332 16.390 37.259 1.00 27.37 0.002 C ATOM 1438 CD1 ILE 1 155 4.104 15.109 37.577 1.00 0.00 0.005 C ATOM 1439 C ILE 1 155 4.253 20.106 36.763 1.00 26.86 0.241 C ATOM 1440 O ILE 1 155 4.154 21.079 37.512 1.00 28.50 -0.271 OA ATOM 1441 N PHE 1 156 5.061 20.047 35.713 1.00 28.94 -0.346 N ATOM 1442 HN PHE 1 156 4.963 19.241 35.129 1.00 0.00 0.163 HD ATOM 1443 CA PHE 1 156 6.047 21.062 35.383 1.00 30.88 0.180 C ATOM 1444 CB PHE 1 156 6.808 20.584 34.139 1.00 33.25 0.073 C ATOM 1445 CG PHE 1 156 7.966 19.697 34.494 1.00 34.80 -0.056 A ATOM 1446 CD1 PHE 1 156 7.822 18.624 35.388 1.00 34.56 0.007 A ATOM 1447 CD2 PHE 1 156 9.244 19.988 33.994 1.00 35.52 0.007 A ATOM 1448 CE1 PHE 1 156 8.922 17.855 35.787 1.00 35.37 0.001 A ATOM 1449 CE2 PHE 1 156 10.354 19.226 34.386 1.00 34.64 0.001 A ATOM 1450 CZ PHE 1 156 10.191 18.160 35.282 1.00 36.31 0.000 A ATOM 1451 C PHE 1 156 5.476 22.455 35.175 1.00 30.23 0.241 C ATOM 1452 O PHE 1 156 5.941 23.426 35.779 1.00 30.56 -0.271 OA ATOM 1453 N GLN 1 157 4.415 22.522 34.386 1.00 30.10 -0.346 N ATOM 1454 HN GLN 1 157 4.028 21.696 33.976 1.00 0.00 0.163 HD ATOM 1455 CA GLN 1 157 3.810 23.813 34.116 1.00 31.28 0.177 C ATOM 1456 CB GLN 1 157 2.977 23.759 32.851 1.00 34.22 0.044 C ATOM 1457 CG GLN 1 157 3.820 23.635 31.600 1.00 37.69 0.105 C ATOM 1458 CD GLN 1 157 3.053 23.780 30.294 1.00 38.14 0.215 C ATOM 1459 OE1 GLN 1 157 2.155 22.998 29.972 1.00 41.11 -0.274 OA ATOM 1460 NE2 GLN 1 157 3.418 24.771 29.500 1.00 35.08 -0.370 N ATOM 1461 1HE2 GLN 1 157 2.945 24.909 28.630 1.00 0.00 0.159 HD ATOM 1462 2HE2 GLN 1 157 4.165 25.377 29.775 1.00 0.00 0.159 HD ATOM 1463 C GLN 1 157 2.938 24.263 35.273 1.00 31.37 0.240 C ATOM 1464 O GLN 1 157 2.615 25.451 35.334 1.00 36.34 -0.271 OA ATOM 1465 N GLY 1 158 2.574 23.338 36.163 1.00 27.74 -0.351 N ATOM 1466 HN GLY 1 158 2.852 22.386 36.032 1.00 0.00 0.163 HD ATOM 1467 CA GLY 1 158 1.784 23.701 37.310 1.00 25.40 0.225 C ATOM 1468 C GLY 1 158 2.612 24.330 38.405 1.00 25.41 0.236 C ATOM 1469 O GLY 1 158 2.154 25.275 39.044 1.00 31.90 -0.272 OA ATOM 1470 N ILE 1 159 3.777 23.771 38.707 1.00 21.95 -0.346 N ATOM 1471 HN ILE 1 159 4.044 22.961 38.185 1.00 0.00 0.163 HD ATOM 1472 CA ILE 1 159 4.667 24.290 39.757 1.00 21.40 0.180 C ATOM 1473 CB ILE 1 159 5.704 23.207 40.242 1.00 14.64 0.013 C ATOM 1474 CG2 ILE 1 159 4.907 22.009 40.721 1.00 8.96 0.012 C ATOM 1475 CG1 ILE 1 159 6.683 22.786 39.147 1.00 13.70 0.002 C ATOM 1476 CD1 ILE 1 159 7.686 21.735 39.624 1.00 0.00 0.005 C ATOM 1477 C ILE 1 159 5.444 25.524 39.304 1.00 26.74 0.241 C ATOM 1478 O ILE 1 159 5.983 26.243 40.153 1.00 31.60 -0.271 OA ATOM 1479 N ALA 1 160 5.494 25.729 37.986 1.00 30.30 -0.346 N ATOM 1480 HN ALA 1 160 4.989 25.081 37.415 1.00 0.00 0.163 HD ATOM 1481 CA ALA 1 160 6.225 26.816 37.367 1.00 29.54 0.172 C ATOM 1482 CB ALA 1 160 6.235 26.627 35.870 1.00 27.66 0.042 C ATOM 1483 C ALA 1 160 5.595 28.156 37.704 1.00 33.37 0.240 C ATOM 1484 O ALA 1 160 4.408 28.259 38.039 1.00 36.68 -0.271 OA ATOM 1485 N ALA 1 161 6.470 29.150 37.588 1.00 31.33 -0.346 N ATOM 1486 HN ALA 1 161 7.417 28.906 37.377 1.00 0.00 0.163 HD ATOM 1487 CA ALA 1 161 6.105 30.542 37.753 1.00 33.82 0.172 C ATOM 1488 CB ALA 1 161 7.346 31.411 37.627 1.00 32.34 0.042 C ATOM 1489 C ALA 1 161 5.100 30.915 36.666 1.00 34.44 0.240 C ATOM 1490 O ALA 1 161 5.101 30.318 35.584 1.00 33.55 -0.271 OA ATOM 1491 N LYS 1 162 4.259 31.896 36.961 1.00 34.16 -0.346 N ATOM 1492 HN LYS 1 162 4.331 32.313 37.867 1.00 0.00 0.163 HD ATOM 1493 CA LYS 1 162 3.258 32.372 36.027 1.00 34.54 0.176 C ATOM 1494 CB LYS 1 162 1.870 32.173 36.634 1.00 34.26 0.035 C ATOM 1495 CG LYS 1 162 1.512 30.754 37.056 1.00 36.38 0.004 C ATOM 1496 CD LYS 1 162 1.489 29.810 35.855 1.00 39.44 0.027 C ATOM 1497 CE LYS 1 162 1.013 28.389 36.199 1.00 40.84 0.229 C ATOM 1498 NZ LYS 1 162 1.964 27.615 37.045 1.00 38.20 -0.079 N ATOM 1499 HZ1 LYS 1 162 1.571 26.670 37.232 1.00 0.00 0.274 HD ATOM 1500 HZ2 LYS 1 162 2.873 27.521 36.548 1.00 0.00 0.274 HD ATOM 1501 HZ3 LYS 1 162 2.112 28.114 37.946 1.00 0.00 0.274 HD ATOM 1502 C LYS 1 162 3.506 33.857 35.736 1.00 36.82 0.241 C ATOM 1503 O LYS 1 162 3.851 34.672 36.603 1.00 39.16 -0.271 OA ATOM 1504 N VAL 1 163 3.385 34.173 34.462 1.00 36.09 -0.346 N ATOM 1505 HN VAL 1 163 3.203 33.421 33.831 1.00 0.00 0.163 HD ATOM 1506 CA VAL 1 163 3.489 35.510 33.876 1.00 35.85 0.180 C ATOM 1507 CB VAL 1 163 3.901 35.336 32.410 1.00 35.49 0.009 C ATOM 1508 CG1 VAL 1 163 3.874 36.632 31.661 1.00 40.16 0.012 C ATOM 1509 CG2 VAL 1 163 5.312 34.793 32.375 1.00 37.97 0.012 C ATOM 1510 C VAL 1 163 2.089 36.120 33.992 1.00 37.38 0.241 C ATOM 1511 O VAL 1 163 1.165 35.373 33.687 1.00 42.06 -0.271 OA ATOM 1512 N GLY 1 164 1.864 37.392 34.342 1.00 39.41 -0.351 N ATOM 1513 HN GLY 1 164 2.684 37.931 34.536 1.00 0.00 0.163 HD ATOM 1514 CA GLY 1 164 0.535 38.016 34.453 1.00 43.62 0.225 C ATOM 1515 C GLY 1 164 -0.563 37.659 33.432 1.00 46.11 0.236 C ATOM 1516 O GLY 1 164 -1.731 37.949 33.679 1.00 46.06 -0.272 OA ATOM 1517 N THR 1 165 -0.241 37.069 32.278 1.00 48.00 -0.344 N ATOM 1518 HN THR 1 165 0.741 36.957 32.123 1.00 0.00 0.163 HD ATOM 1519 CA THR 1 165 -1.193 36.598 31.273 1.00 48.14 0.205 C ATOM 1520 CB THR 1 165 -0.536 36.681 29.867 1.00 50.03 0.146 C ATOM 1521 OG1 THR 1 165 0.868 36.320 29.925 1.00 50.22 -0.393 OA ATOM 1522 HG1 THR 1 165 1.204 36.391 29.042 1.00 0.00 0.210 HD ATOM 1523 CG2 THR 1 165 -0.681 38.093 29.339 1.00 49.89 0.042 C ATOM 1524 C THR 1 165 -1.631 35.157 31.551 1.00 50.35 0.243 C ATOM 1525 O THR 1 165 -2.328 34.554 30.727 1.00 53.39 -0.271 OA ATOM 1526 N GLY 1 166 -1.179 34.593 32.681 1.00 51.55 -0.350 N ATOM 1527 HN GLY 1 166 -0.603 35.171 33.259 1.00 0.00 0.163 HD ATOM 1528 CA GLY 1 166 -1.477 33.226 33.092 1.00 50.09 0.225 C ATOM 1529 C GLY 1 166 -0.541 32.152 32.551 1.00 47.00 0.236 C ATOM 1530 O GLY 1 166 -0.612 31.016 33.035 1.00 43.27 -0.272 OA ATOM 1531 N GLU 1 167 0.321 32.475 31.575 1.00 45.77 -0.346 N ATOM 1532 HN GLU 1 167 0.306 33.413 31.229 1.00 0.00 0.163 HD ATOM 1533 CA GLU 1 167 1.268 31.506 31.013 1.00 43.48 0.177 C ATOM 1534 CB GLU 1 167 2.012 32.079 29.826 1.00 45.35 0.045 C ATOM 1535 CG GLU 1 167 1.263 32.042 28.515 1.00 51.24 0.116 C ATOM 1536 CD GLU 1 167 0.703 33.386 28.096 1.00 54.37 0.172 C ATOM 1537 OE1 GLU 1 167 1.419 34.166 27.426 1.00 56.93 -0.648 OA ATOM 1538 OE2 GLU 1 167 -0.470 33.654 28.422 1.00 58.44 -0.648 OA ATOM 1539 C GLU 1 167 2.316 31.036 32.018 1.00 39.89 0.243 C ATOM 1540 O GLU 1 167 2.827 31.842 32.801 1.00 38.26 -0.271 OA ATOM 1541 N PRO 1 168 2.639 29.740 32.043 1.00 37.82 -0.337 N ATOM 1542 CD PRO 1 168 1.889 28.622 31.446 1.00 36.84 0.127 C ATOM 1543 CA PRO 1 168 3.770 29.199 32.799 1.00 37.25 0.179 C ATOM 1544 CB PRO 1 168 3.472 27.702 32.844 1.00 34.87 0.037 C ATOM 1545 CG PRO 1 168 2.911 27.524 31.479 1.00 34.56 0.022 C ATOM 1546 C PRO 1 168 5.146 29.533 32.217 1.00 35.49 0.241 C ATOM 1547 O PRO 1 168 5.333 29.586 30.991 1.00 39.49 -0.271 OA ATOM 1548 N CYS 1 169 6.131 29.697 33.087 1.00 30.38 -0.345 N ATOM 1549 HN CYS 1 169 5.905 29.655 34.060 1.00 0.00 0.163 HD ATOM 1550 CA CYS 1 169 7.505 29.932 32.674 1.00 25.22 0.185 C ATOM 1551 CB CYS 1 169 8.134 30.872 33.711 1.00 21.34 0.105 C ATOM 1552 SG CYS 1 169 7.428 32.533 33.641 1.00 22.62 -0.180 SA ATOM 1553 HG CYS 1 169 8.011 33.304 34.562 1.00 0.00 0.101 HD ATOM 1554 C CYS 1 169 8.155 28.547 32.602 1.00 23.84 0.241 C ATOM 1555 O CYS 1 169 8.985 28.126 33.412 1.00 21.99 -0.271 OA ATOM 1556 N CYS 1 170 7.662 27.798 31.630 1.00 23.45 -0.345 N ATOM 1557 HN CYS 1 170 6.979 28.221 31.034 1.00 0.00 0.163 HD ATOM 1558 CA CYS 1 170 8.067 26.413 31.401 1.00 26.50 0.185 C ATOM 1559 CB CYS 1 170 7.721 25.493 32.597 1.00 21.23 0.105 C ATOM 1560 SG CYS 1 170 7.778 23.734 32.198 1.00 24.28 -0.180 SA ATOM 1561 HG CYS 1 170 7.467 23.021 33.283 1.00 0.00 0.101 HD ATOM 1562 C CYS 1 170 7.307 25.897 30.191 1.00 25.49 0.241 C ATOM 1563 O CYS 1 170 6.078 26.004 30.141 1.00 24.13 -0.271 OA ATOM 1564 N ASP 1 171 8.033 25.364 29.231 1.00 26.10 -0.345 N ATOM 1565 HN ASP 1 171 9.025 25.419 29.346 1.00 0.00 0.163 HD ATOM 1566 CA ASP 1 171 7.477 24.720 28.050 1.00 26.65 0.186 C ATOM 1567 CB ASP 1 171 6.992 25.742 27.010 1.00 29.24 0.147 C ATOM 1568 CG ASP 1 171 5.976 25.188 26.015 1.00 32.14 0.175 C ATOM 1569 OD1 ASP 1 171 5.442 24.071 26.204 1.00 31.11 -0.648 OA ATOM 1570 OD2 ASP 1 171 5.688 25.886 25.018 1.00 37.85 -0.648 OA ATOM 1571 C ASP 1 171 8.624 23.921 27.467 1.00 24.28 0.241 C ATOM 1572 O ASP 1 171 9.769 24.142 27.856 1.00 28.30 -0.271 OA ATOM 1573 N TRP 1 172 8.337 23.021 26.542 1.00 25.87 -0.346 N ATOM 1574 HN TRP 1 172 7.378 22.951 26.269 1.00 0.00 0.163 HD ATOM 1575 CA TRP 1 172 9.336 22.150 25.920 1.00 28.00 0.181 C ATOM 1576 CB TRP 1 172 8.581 21.124 25.079 1.00 25.75 0.075 C ATOM 1577 CG TRP 1 172 9.447 20.050 24.527 1.00 25.59 -0.028 A ATOM 1578 CD2 TRP 1 172 10.030 18.938 25.229 1.00 22.95 -0.002 A ATOM 1579 CE2 TRP 1 172 10.833 18.243 24.275 1.00 25.59 0.042 A ATOM 1580 CE3 TRP 1 172 10.004 18.434 26.547 1.00 21.39 0.014 C ATOM 1581 CD1 TRP 1 172 9.880 19.991 23.235 1.00 29.26 0.096 A ATOM 1582 NE1 TRP 1 172 10.705 18.904 23.077 1.00 30.98 -0.365 N ATOM 1583 HE1 TRP 1 172 11.123 18.665 22.224 1.00 0.00 0.165 HD ATOM 1584 CZ2 TRP 1 172 11.580 17.085 24.597 1.00 19.25 0.030 A ATOM 1585 CZ3 TRP 1 172 10.755 17.295 26.839 1.00 14.96 0.001 A ATOM 1586 CH2 TRP 1 172 11.522 16.628 25.888 1.00 13.02 0.002 A ATOM 1587 C TRP 1 172 10.310 22.980 25.076 1.00 26.69 0.241 C ATOM 1588 O TRP 1 172 9.873 23.728 24.196 1.00 28.96 -0.271 OA ATOM 1589 N VAL 1 173 11.598 22.877 25.373 1.00 24.88 -0.346 N ATOM 1590 HN VAL 1 173 11.885 22.237 26.086 1.00 0.00 0.163 HD ATOM 1591 CA VAL 1 173 12.605 23.678 24.681 1.00 28.39 0.180 C ATOM 1592 CB VAL 1 173 13.863 23.894 25.551 1.00 23.14 0.009 C ATOM 1593 CG1 VAL 1 173 14.743 24.929 24.880 1.00 22.06 0.012 C ATOM 1594 CG2 VAL 1 173 13.490 24.394 26.932 1.00 23.72 0.012 C ATOM 1595 C VAL 1 173 13.044 23.051 23.362 1.00 28.60 0.241 C ATOM 1596 O VAL 1 173 13.138 23.764 22.354 1.00 29.91 -0.271 OA ATOM 1597 N GLY 1 174 13.294 21.740 23.395 1.00 29.01 -0.351 N ATOM 1598 HN GLY 1 174 13.162 21.278 24.272 1.00 0.00 0.163 HD ATOM 1599 CA GLY 1 174 13.735 20.985 22.246 1.00 26.80 0.225 C ATOM 1600 C GLY 1 174 14.250 19.625 22.665 1.00 26.27 0.236 C ATOM 1601 O GLY 1 174 14.149 19.230 23.819 1.00 26.51 -0.272 OA ATOM 1602 N ASP 1 175 14.779 18.908 21.689 1.00 27.49 -0.346 N ATOM 1603 HN ASP 1 175 14.690 19.329 20.787 1.00 0.00 0.163 HD ATOM 1604 CA ASP 1 175 15.448 17.616 21.824 1.00 29.09 0.186 C ATOM 1605 CB ASP 1 175 15.767 17.067 20.419 1.00 39.31 0.147 C ATOM 1606 CG ASP 1 175 14.614 16.467 19.630 1.00 45.21 0.175 C ATOM 1607 OD1 ASP 1 175 13.512 17.062 19.580 1.00 48.43 -0.648 OA ATOM 1608 OD2 ASP 1 175 14.819 15.376 19.049 1.00 51.15 -0.648 OA ATOM 1609 C ASP 1 175 16.763 17.627 22.617 1.00 26.88 0.241 C ATOM 1610 O ASP 1 175 17.368 18.671 22.859 1.00 26.61 -0.271 OA ATOM 1611 N ASP 1 176 17.207 16.415 22.925 1.00 27.25 -0.345 N ATOM 1612 HN ASP 1 176 16.568 15.692 22.662 1.00 0.00 0.163 HD ATOM 1613 CA ASP 1 176 18.469 16.068 23.574 1.00 32.42 0.186 C ATOM 1614 CB ASP 1 176 19.671 16.040 22.581 1.00 41.63 0.147 C ATOM 1615 CG ASP 1 176 19.426 15.851 21.111 1.00 48.08 0.175 C ATOM 1616 OD1 ASP 1 176 18.767 14.864 20.734 1.00 52.28 -0.648 OA ATOM 1617 OD2 ASP 1 176 19.910 16.700 20.337 1.00 53.66 -0.648 OA ATOM 1618 C ASP 1 176 18.827 17.050 24.696 1.00 32.08 0.241 C ATOM 1619 O ASP 1 176 18.050 17.112 25.648 1.00 30.90 -0.271 OA ATOM 1620 N GLY 1 177 19.889 17.870 24.552 1.00 30.26 -0.351 N ATOM 1621 HN GLY 1 177 20.353 17.836 23.667 1.00 0.00 0.163 HD ATOM 1622 CA GLY 1 177 20.369 18.763 25.581 1.00 26.03 0.225 C ATOM 1623 C GLY 1 177 19.878 20.189 25.431 1.00 26.96 0.236 C ATOM 1624 O GLY 1 177 20.454 21.058 26.089 1.00 28.54 -0.272 OA ATOM 1625 N ALA 1 178 18.853 20.481 24.626 1.00 21.09 -0.347 N ATOM 1626 HN ALA 1 178 18.431 19.728 24.122 1.00 0.00 0.163 HD ATOM 1627 CA ALA 1 178 18.344 21.834 24.465 1.00 19.17 0.172 C ATOM 1628 CB ALA 1 178 17.133 21.764 23.565 1.00 19.56 0.042 C ATOM 1629 C ALA 1 178 17.982 22.539 25.779 1.00 19.53 0.240 C ATOM 1630 O ALA 1 178 18.397 23.685 25.958 1.00 24.32 -0.271 OA ATOM 1631 N GLY 1 179 17.272 21.909 26.721 1.00 19.07 -0.351 N ATOM 1632 HN GLY 1 179 17.016 20.960 26.536 1.00 0.00 0.163 HD ATOM 1633 CA GLY 1 179 16.867 22.539 27.978 1.00 14.19 0.225 C ATOM 1634 C GLY 1 179 18.090 22.910 28.798 1.00 18.65 0.236 C ATOM 1635 O GLY 1 179 18.180 24.040 29.305 1.00 20.54 -0.272 OA ATOM 1636 N HSE 1 180 19.061 21.988 28.870 1.00 13.33 -0.346 N ATOM 1637 HN HSE 1 180 18.927 21.109 28.412 1.00 0.00 0.163 HD ATOM 1638 CA HSE 1 180 20.292 22.243 29.596 1.00 17.76 0.182 C ATOM 1639 CB HSE 1 180 21.032 20.948 29.791 1.00 17.42 0.095 C ATOM 1640 CG HSE 1 180 20.552 20.173 30.983 1.00 19.71 0.053 A ATOM 1641 ND1 HSE 1 180 20.138 20.744 32.173 1.00 20.09 -0.247 NA ATOM 1642 CE1 HSE 1 180 19.802 19.807 33.054 1.00 21.33 0.207 C ATOM 1643 NE2 HSE 1 180 19.983 18.643 32.472 1.00 18.38 -0.359 N ATOM 1644 HE2 HSE 1 180 19.806 17.783 32.908 1.00 0.00 0.166 HD ATOM 1645 CD2 HSE 1 180 20.447 18.843 31.191 1.00 17.82 0.116 A ATOM 1646 C HSE 1 180 21.209 23.281 28.913 1.00 25.80 0.241 C ATOM 1647 O HSE 1 180 21.882 24.082 29.593 1.00 29.09 -0.271 OA ATOM 1648 N PHE 1 181 21.209 23.338 27.584 1.00 23.81 -0.346 N ATOM 1649 HN PHE 1 181 20.667 22.674 27.069 1.00 0.00 0.163 HD ATOM 1650 CA PHE 1 181 21.990 24.356 26.868 1.00 21.48 0.180 C ATOM 1651 CB PHE 1 181 22.022 24.071 25.336 1.00 21.37 0.073 C ATOM 1652 CG PHE 1 181 22.949 24.935 24.518 1.00 20.30 -0.056 A ATOM 1653 CD1 PHE 1 181 22.563 26.212 24.074 1.00 19.17 0.007 A ATOM 1654 CD2 PHE 1 181 24.248 24.493 24.211 1.00 21.75 0.007 A ATOM 1655 CE1 PHE 1 181 23.441 27.026 23.352 1.00 18.55 0.001 A ATOM 1656 CE2 PHE 1 181 25.137 25.304 23.481 1.00 19.46 0.001 A ATOM 1657 CZ PHE 1 181 24.727 26.573 23.056 1.00 18.54 0.000 A ATOM 1658 C PHE 1 181 21.343 25.719 27.121 1.00 17.76 0.241 C ATOM 1659 O PHE 1 181 22.038 26.707 27.346 1.00 19.22 -0.271 OA ATOM 1660 N VAL 1 182 20.020 25.781 27.122 1.00 17.38 -0.346 N ATOM 1661 HN VAL 1 182 19.493 24.946 26.965 1.00 0.00 0.163 HD ATOM 1662 CA VAL 1 182 19.314 27.040 27.347 1.00 17.92 0.180 C ATOM 1663 CB VAL 1 182 17.819 26.785 27.042 1.00 16.85 0.009 C ATOM 1664 CG1 VAL 1 182 16.863 27.786 27.644 1.00 18.78 0.012 C ATOM 1665 CG2 VAL 1 182 17.696 26.935 25.539 1.00 12.21 0.012 C ATOM 1666 C VAL 1 182 19.571 27.538 28.768 1.00 19.51 0.241 C ATOM 1667 O VAL 1 182 19.845 28.726 28.956 1.00 19.11 -0.271 OA ATOM 1668 N LYS 1 183 19.591 26.590 29.709 1.00 22.26 -0.346 N ATOM 1669 HN LYS 1 183 19.423 25.649 29.416 1.00 0.00 0.163 HD ATOM 1670 CA LYS 1 183 19.846 26.879 31.126 1.00 22.60 0.176 C ATOM 1671 CB LYS 1 183 19.723 25.579 31.977 1.00 20.66 0.035 C ATOM 1672 CG LYS 1 183 20.025 25.755 33.457 1.00 17.92 0.004 C ATOM 1673 CD LYS 1 183 19.111 26.808 34.077 1.00 17.52 0.027 C ATOM 1674 CE LYS 1 183 19.763 27.629 35.156 1.00 14.04 0.229 C ATOM 1675 NZ LYS 1 183 20.223 26.786 36.294 1.00 20.35 -0.079 N ATOM 1676 HZ1 LYS 1 183 20.666 27.390 37.016 1.00 0.00 0.274 HD ATOM 1677 HZ2 LYS 1 183 19.409 26.290 36.709 1.00 0.00 0.274 HD ATOM 1678 HZ3 LYS 1 183 20.915 26.089 35.952 1.00 0.00 0.274 HD ATOM 1679 C LYS 1 183 21.235 27.499 31.302 1.00 20.05 0.241 C ATOM 1680 O LYS 1 183 21.378 28.518 31.980 1.00 22.83 -0.271 OA ATOM 1681 N MET 1 184 22.207 26.911 30.632 1.00 16.20 -0.346 N ATOM 1682 HN MET 1 184 21.964 26.100 30.099 1.00 0.00 0.163 HD ATOM 1683 CA MET 1 184 23.573 27.382 30.639 1.00 11.05 0.177 C ATOM 1684 CB MET 1 184 24.394 26.402 29.822 1.00 8.49 0.045 C ATOM 1685 CG MET 1 184 25.780 26.894 29.587 1.00 14.88 0.076 C ATOM 1686 SD MET 1 184 26.715 25.870 28.432 1.00 17.34 -0.173 SA ATOM 1687 CE MET 1 184 25.978 26.395 26.871 1.00 21.35 0.089 C ATOM 1688 C MET 1 184 23.587 28.800 30.061 1.00 12.02 0.241 C ATOM 1689 O MET 1 184 24.091 29.732 30.702 1.00 11.44 -0.271 OA ATOM 1690 N VAL 1 185 22.941 29.046 28.932 1.00 8.21 -0.346 N ATOM 1691 HN VAL 1 185 22.430 28.319 28.474 1.00 0.00 0.163 HD ATOM 1692 CA VAL 1 185 22.984 30.396 28.363 1.00 15.29 0.180 C ATOM 1693 CB VAL 1 185 22.340 30.407 26.969 1.00 14.90 0.009 C ATOM 1694 CG1 VAL 1 185 22.285 31.777 26.303 1.00 14.79 0.012 C ATOM 1695 CG2 VAL 1 185 23.227 29.525 26.130 1.00 10.63 0.012 C ATOM 1696 C VAL 1 185 22.290 31.404 29.285 1.00 15.59 0.241 C ATOM 1697 O VAL 1 185 22.753 32.541 29.424 1.00 18.39 -0.271 OA ATOM 1698 N HSD 1 186 21.249 30.960 29.973 1.00 19.23 -0.346 N ATOM 1699 HN HSD 1 186 20.939 30.027 29.791 1.00 0.00 0.163 HD ATOM 1700 CA HSD 1 186 20.558 31.771 30.964 1.00 20.74 0.182 C ATOM 1701 CB HSD 1 186 19.451 30.922 31.663 1.00 21.50 0.093 C ATOM 1702 CG HSD 1 186 19.052 31.453 33.006 1.00 26.86 0.030 A ATOM 1703 CD2 HSD 1 186 19.509 31.084 34.219 1.00 27.85 0.143 A ATOM 1704 ND1 HSD 1 186 18.283 32.578 33.261 1.00 25.73 -0.353 N ATOM 1705 HD1 HSD 1 186 17.786 33.113 32.608 1.00 0.00 0.166 HD ATOM 1706 CE1 HSD 1 186 18.288 32.871 34.544 1.00 22.60 0.207 A ATOM 1707 NE2 HSD 1 186 19.029 31.971 35.142 1.00 28.40 -0.254 NA ATOM 1708 C HSD 1 186 21.589 32.278 31.977 1.00 18.01 0.241 C ATOM 1709 O HSD 1 186 21.653 33.474 32.250 1.00 19.23 -0.271 OA ATOM 1710 N ASN 1 187 22.389 31.374 32.509 1.00 20.66 -0.346 N ATOM 1711 HN ASN 1 187 22.284 30.424 32.214 1.00 0.00 0.163 HD ATOM 1712 C ASN 1 187 24.469 32.644 32.956 1.00 23.15 0.241 C ATOM 1713 O ASN 1 187 24.912 33.555 33.665 1.00 27.50 -0.271 OA ATOM 1714 N GLY 1 188 24.840 32.429 31.691 1.00 25.84 -0.351 N ATOM 1715 HN GLY 1 188 24.433 31.648 31.217 1.00 0.00 0.163 HD ATOM 1716 CA GLY 1 188 25.791 33.272 31.002 1.00 18.28 0.225 C ATOM 1717 C GLY 1 188 25.284 34.705 31.006 1.00 22.25 0.236 C ATOM 1718 O GLY 1 188 25.962 35.661 31.439 1.00 18.03 -0.272 OA ATOM 1719 N ILE 1 189 24.028 34.831 30.594 1.00 19.23 -0.346 N ATOM 1720 HN ILE 1 189 23.501 34.023 30.331 1.00 0.00 0.163 HD ATOM 1721 CA ILE 1 189 23.413 36.150 30.524 1.00 23.17 0.180 C ATOM 1722 CB ILE 1 189 22.045 36.021 29.811 1.00 21.49 0.013 C ATOM 1723 CG2 ILE 1 189 21.359 37.342 29.793 1.00 23.83 0.012 C ATOM 1724 CG1 ILE 1 189 22.256 35.641 28.345 1.00 24.39 0.002 C ATOM 1725 CD1 ILE 1 189 20.941 35.496 27.578 1.00 0.00 0.005 C ATOM 1726 C ILE 1 189 23.289 36.768 31.925 1.00 21.44 0.241 C ATOM 1727 O ILE 1 189 23.466 37.992 32.039 1.00 22.82 -0.271 OA ATOM 1728 N GLU 1 190 23.106 35.945 32.961 1.00 20.23 -0.346 N ATOM 1729 HN GLU 1 190 23.007 34.975 32.738 1.00 0.00 0.163 HD ATOM 1730 CA GLU 1 190 23.045 36.381 34.360 1.00 21.21 0.177 C ATOM 1731 CB GLU 1 190 22.700 35.164 35.213 1.00 22.13 0.045 C ATOM 1732 CG GLU 1 190 22.810 35.272 36.725 1.00 25.18 0.116 C ATOM 1733 CD GLU 1 190 22.665 33.929 37.410 1.00 27.10 0.172 C ATOM 1734 OE1 GLU 1 190 21.531 33.427 37.501 1.00 31.32 -0.648 OA ATOM 1735 OE2 GLU 1 190 23.686 33.360 37.858 1.00 31.59 -0.648 OA ATOM 1736 C GLU 1 190 24.394 36.995 34.773 1.00 21.71 0.241 C ATOM 1737 O GLU 1 190 24.439 38.084 35.362 1.00 21.45 -0.271 OA ATOM 1738 N TYR 1 191 25.487 36.326 34.412 1.00 20.83 -0.346 N ATOM 1739 HN TYR 1 191 25.354 35.456 33.937 1.00 0.00 0.163 HD ATOM 1740 CA TYR 1 191 26.845 36.810 34.681 1.00 19.29 0.180 C ATOM 1741 CB TYR 1 191 27.896 35.829 34.090 1.00 13.99 0.073 C ATOM 1742 CG TYR 1 191 28.402 34.653 34.905 1.00 11.83 -0.056 A ATOM 1743 CD1 TYR 1 191 27.550 33.832 35.642 1.00 9.74 0.010 A ATOM 1744 CE1 TYR 1 191 28.029 32.704 36.285 1.00 7.30 0.037 A ATOM 1745 CD2 TYR 1 191 29.768 34.319 34.856 1.00 11.19 0.010 A ATOM 1746 CE2 TYR 1 191 30.254 33.194 35.499 1.00 10.25 0.037 A ATOM 1747 CZ TYR 1 191 29.370 32.395 36.225 1.00 9.47 0.065 A ATOM 1748 OH TYR 1 191 29.832 31.278 36.885 1.00 11.22 -0.361 OA ATOM 1749 HH TYR 1 191 30.767 31.197 36.753 1.00 0.00 0.217 HD ATOM 1750 C TYR 1 191 27.072 38.210 34.079 1.00 15.46 0.241 C ATOM 1751 O TYR 1 191 27.618 39.119 34.716 1.00 15.27 -0.271 OA ATOM 1752 N GLY 1 192 26.619 38.363 32.834 1.00 19.34 -0.351 N ATOM 1753 HN GLY 1 192 26.186 37.565 32.415 1.00 0.00 0.163 HD ATOM 1754 CA GLY 1 192 26.726 39.606 32.083 1.00 18.98 0.225 C ATOM 1755 C GLY 1 192 26.000 40.766 32.737 1.00 20.85 0.236 C ATOM 1756 O GLY 1 192 26.586 41.837 32.931 1.00 18.70 -0.272 OA ATOM 1757 N ASP 1 193 24.747 40.517 33.126 1.00 19.37 -0.346 N ATOM 1758 HN ASP 1 193 24.367 39.607 32.959 1.00 0.00 0.163 HD ATOM 1759 CA ASP 1 193 23.939 41.524 33.776 1.00 18.03 0.186 C ATOM 1760 CB ASP 1 193 22.515 41.059 34.009 1.00 17.08 0.147 C ATOM 1761 CG ASP 1 193 21.656 40.945 32.764 1.00 17.23 0.175 C ATOM 1762 OD1 ASP 1 193 21.865 41.676 31.765 1.00 11.08 -0.648 OA ATOM 1763 OD2 ASP 1 193 20.748 40.095 32.801 1.00 15.94 -0.648 OA ATOM 1764 C ASP 1 193 24.511 41.903 35.111 1.00 18.62 0.241 C ATOM 1765 O ASP 1 193 24.475 43.092 35.422 1.00 23.19 -0.271 OA ATOM 1766 N MET 1 194 25.074 40.953 35.854 1.00 19.26 -0.346 N ATOM 1767 HN MET 1 194 25.046 40.015 35.509 1.00 0.00 0.163 HD ATOM 1768 CA MET 1 194 25.724 41.239 37.145 1.00 19.00 0.177 C ATOM 1769 CB MET 1 194 26.119 39.907 37.849 1.00 21.48 0.045 C ATOM 1770 CG MET 1 194 24.896 39.242 38.487 1.00 16.41 0.076 C ATOM 1771 SD MET 1 194 25.116 37.487 38.798 1.00 19.72 -0.173 SA ATOM 1772 CE MET 1 194 26.130 37.499 40.271 1.00 16.86 0.089 C ATOM 1773 C MET 1 194 26.945 42.116 36.923 1.00 17.63 0.241 C ATOM 1774 O MET 1 194 27.062 43.164 37.564 1.00 19.40 -0.271 OA ATOM 1775 N GLN 1 195 27.779 41.786 35.926 1.00 18.81 -0.346 N ATOM 1776 HN GLN 1 195 27.571 40.973 35.383 1.00 0.00 0.163 HD ATOM 1777 CA GLN 1 195 28.973 42.582 35.620 1.00 18.58 0.177 C ATOM 1778 CB GLN 1 195 29.819 41.903 34.512 1.00 15.15 0.044 C ATOM 1779 CG GLN 1 195 31.177 42.590 34.249 1.00 23.58 0.105 C ATOM 1780 CD GLN 1 195 32.009 42.874 35.492 1.00 23.51 0.215 C ATOM 1781 OE1 GLN 1 195 32.302 41.988 36.282 1.00 24.40 -0.274 OA ATOM 1782 NE2 GLN 1 195 32.380 44.101 35.783 1.00 26.24 -0.370 N ATOM 1783 1HE2 GLN 1 195 32.926 44.272 36.603 1.00 0.00 0.159 HD ATOM 1784 2HE2 GLN 1 195 32.113 44.855 35.182 1.00 0.00 0.159 HD ATOM 1785 C GLN 1 195 28.637 44.002 35.183 1.00 16.03 0.241 C ATOM 1786 O GLN 1 195 29.311 44.945 35.624 1.00 19.10 -0.271 OA ATOM 1787 N LEU 1 196 27.612 44.142 34.341 1.00 17.01 -0.346 N ATOM 1788 HN LEU 1 196 27.157 43.315 34.013 1.00 0.00 0.163 HD ATOM 1789 CA LEU 1 196 27.116 45.436 33.870 1.00 19.88 0.177 C ATOM 1790 CB LEU 1 196 25.904 45.184 32.956 1.00 19.81 0.038 C ATOM 1791 CG LEU 1 196 26.226 44.729 31.531 1.00 22.97 -0.020 C ATOM 1792 CD1 LEU 1 196 24.946 44.582 30.734 1.00 23.00 0.009 C ATOM 1793 CD2 LEU 1 196 27.115 45.769 30.861 1.00 21.16 0.009 C ATOM 1794 C LEU 1 196 26.734 46.362 35.052 1.00 21.59 0.241 C ATOM 1795 O LEU 1 196 27.176 47.518 35.159 1.00 20.70 -0.271 OA ATOM 1796 N ILE 1 197 25.979 45.799 35.997 1.00 22.71 -0.346 N ATOM 1797 HN ILE 1 197 25.707 44.848 35.850 1.00 0.00 0.163 HD ATOM 1798 CA ILE 1 197 25.549 46.495 37.197 1.00 17.61 0.180 C ATOM 1799 CB ILE 1 197 24.615 45.555 38.026 1.00 16.45 0.013 C ATOM 1800 CG2 ILE 1 197 24.447 46.109 39.446 1.00 20.05 0.012 C ATOM 1801 CG1 ILE 1 197 23.239 45.450 37.334 1.00 13.15 0.002 C ATOM 1802 CD1 ILE 1 197 22.266 44.544 38.089 1.00 0.00 0.005 C ATOM 1803 C ILE 1 197 26.779 46.913 37.989 1.00 16.41 0.241 C ATOM 1804 O ILE 1 197 26.831 48.067 38.424 1.00 13.47 -0.271 OA ATOM 1805 N CYS 1 198 27.766 46.024 38.131 1.00 17.34 -0.345 N ATOM 1806 HN CYS 1 198 27.678 45.114 37.726 1.00 0.00 0.163 HD ATOM 1807 CA CYS 1 198 28.974 46.374 38.876 1.00 21.28 0.185 C ATOM 1808 CB CYS 1 198 29.975 45.243 38.908 1.00 20.77 0.105 C ATOM 1809 SG CYS 1 198 29.352 43.834 39.836 1.00 17.46 -0.180 SA ATOM 1810 HG CYS 1 198 30.267 42.862 39.837 1.00 0.00 0.101 HD ATOM 1811 C CYS 1 198 29.679 47.572 38.270 1.00 20.55 0.241 C ATOM 1812 O CYS 1 198 30.190 48.421 39.005 1.00 20.14 -0.271 OA ATOM 1813 N GLU 1 199 29.705 47.652 36.944 1.00 20.85 -0.346 N ATOM 1814 HN GLU 1 199 29.268 46.932 36.406 1.00 0.00 0.163 HD ATOM 1815 CA GLU 1 199 30.359 48.770 36.266 1.00 20.42 0.177 C ATOM 1816 CB GLU 1 199 30.493 48.438 34.766 1.00 19.84 0.045 C ATOM 1817 CG GLU 1 199 31.562 47.357 34.596 1.00 18.20 0.116 C ATOM 1818 CD GLU 1 199 31.739 46.775 33.209 1.00 19.01 0.172 C ATOM 1819 OE1 GLU 1 199 31.425 47.439 32.205 1.00 24.52 -0.648 OA ATOM 1820 OE2 GLU 1 199 32.226 45.643 33.118 1.00 15.43 -0.648 OA ATOM 1821 C GLU 1 199 29.623 50.080 36.484 1.00 16.28 0.241 C ATOM 1822 O GLU 1 199 30.287 51.075 36.811 1.00 19.43 -0.271 OA ATOM 1823 N ALA 1 200 28.299 50.073 36.386 1.00 15.28 -0.346 N ATOM 1824 HN ALA 1 200 27.860 49.219 36.107 1.00 0.00 0.163 HD ATOM 1825 CA ALA 1 200 27.475 51.260 36.670 1.00 16.19 0.172 C ATOM 1826 CB ALA 1 200 25.989 50.905 36.583 1.00 15.35 0.042 C ATOM 1827 C ALA 1 200 27.810 51.732 38.082 1.00 17.09 0.240 C ATOM 1828 O ALA 1 200 28.154 52.893 38.267 1.00 23.45 -0.271 OA ATOM 1829 N TYR 1 201 27.814 50.812 39.049 1.00 19.81 -0.346 N ATOM 1830 HN TYR 1 201 27.569 49.892 38.743 1.00 0.00 0.163 HD ATOM 1831 CA TYR 1 201 28.139 51.050 40.464 1.00 18.47 0.180 C ATOM 1832 CB TYR 1 201 28.037 49.699 41.207 1.00 19.70 0.073 C ATOM 1833 CG TYR 1 201 28.583 49.651 42.617 1.00 21.30 -0.056 A ATOM 1834 CD1 TYR 1 201 28.013 50.419 43.650 1.00 23.35 0.010 A ATOM 1835 CE1 TYR 1 201 28.575 50.401 44.919 1.00 24.70 0.037 A ATOM 1836 CD2 TYR 1 201 29.713 48.864 42.905 1.00 23.65 0.010 A ATOM 1837 CE2 TYR 1 201 30.279 48.848 44.186 1.00 24.42 0.037 A ATOM 1838 CZ TYR 1 201 29.702 49.619 45.190 1.00 24.42 0.065 A ATOM 1839 OH TYR 1 201 30.262 49.696 46.457 1.00 30.41 -0.361 OA ATOM 1840 HH TYR 1 201 31.014 49.120 46.506 1.00 0.00 0.217 HD ATOM 1841 C TYR 1 201 29.514 51.679 40.656 1.00 19.52 0.241 C ATOM 1842 O TYR 1 201 29.691 52.627 41.433 1.00 21.15 -0.271 OA ATOM 1843 N HSE 1 202 30.489 51.149 39.937 1.00 20.77 -0.346 N ATOM 1844 HN HSE 1 202 30.299 50.360 39.352 1.00 0.00 0.163 HD ATOM 1845 CA HSE 1 202 31.829 51.701 39.989 1.00 19.92 0.182 C ATOM 1846 CB HSE 1 202 32.756 50.829 39.163 1.00 19.63 0.095 C ATOM 1847 CG HSE 1 202 34.154 50.831 39.705 1.00 22.15 0.053 A ATOM 1848 ND1 HSE 1 202 35.044 49.830 39.413 1.00 21.70 -0.247 NA ATOM 1849 CE1 HSE 1 202 36.155 49.992 40.094 1.00 20.76 0.207 C ATOM 1850 NE2 HSE 1 202 36.026 51.075 40.829 1.00 18.14 -0.359 N ATOM 1851 HE2 HSE 1 202 36.722 51.410 41.432 1.00 0.00 0.166 HD ATOM 1852 CD2 HSE 1 202 34.793 51.626 40.608 1.00 20.01 0.116 A ATOM 1853 C HSE 1 202 31.868 53.155 39.483 1.00 20.10 0.241 C ATOM 1854 O HSE 1 202 32.545 53.996 40.095 1.00 24.72 -0.271 OA ATOM 1855 N LEU 1 203 31.149 53.506 38.432 1.00 19.49 -0.346 N ATOM 1856 HN LEU 1 203 30.595 52.817 37.964 1.00 0.00 0.163 HD ATOM 1857 CA LEU 1 203 31.149 54.882 37.942 1.00 20.45 0.177 C ATOM 1858 CB LEU 1 203 30.394 54.906 36.621 1.00 19.74 0.038 C ATOM 1859 CG LEU 1 203 31.140 54.222 35.491 1.00 19.29 -0.020 C ATOM 1860 CD1 LEU 1 203 30.220 53.999 34.316 1.00 20.43 0.009 C ATOM 1861 CD2 LEU 1 203 32.325 55.085 35.116 1.00 20.06 0.009 C ATOM 1862 C LEU 1 203 30.524 55.834 38.956 1.00 20.87 0.241 C ATOM 1863 O LEU 1 203 31.053 56.924 39.188 1.00 21.46 -0.271 OA ATOM 1864 N MET 1 204 29.456 55.409 39.618 1.00 24.40 -0.346 N ATOM 1865 HN MET 1 204 29.089 54.508 39.387 1.00 0.00 0.163 HD ATOM 1866 CA MET 1 204 28.813 56.211 40.658 1.00 26.08 0.177 C ATOM 1867 CB MET 1 204 27.569 55.517 41.163 1.00 27.51 0.045 C ATOM 1868 CG MET 1 204 26.460 55.517 40.153 1.00 33.29 0.076 C ATOM 1869 SD MET 1 204 24.963 54.771 40.827 1.00 37.86 -0.173 SA ATOM 1870 CE MET 1 204 25.020 53.284 39.835 1.00 34.06 0.089 C ATOM 1871 C MET 1 204 29.745 56.449 41.855 1.00 27.36 0.241 C ATOM 1872 O MET 1 204 29.957 57.615 42.243 1.00 26.37 -0.271 OA ATOM 1873 N LYS 1 205 30.332 55.364 42.376 1.00 25.33 -0.346 N ATOM 1874 HN LYS 1 205 30.131 54.481 41.953 1.00 0.00 0.163 HD ATOM 1875 CA LYS 1 205 31.233 55.431 43.514 1.00 25.94 0.176 C ATOM 1876 CB LYS 1 205 31.668 54.022 43.878 1.00 25.23 0.035 C ATOM 1877 CG LYS 1 205 32.387 53.999 45.210 1.00 24.46 0.004 C ATOM 1878 CD LYS 1 205 32.394 52.634 45.874 1.00 26.04 0.027 C ATOM 1879 CE LYS 1 205 33.155 51.611 45.058 1.00 26.42 0.229 C ATOM 1880 NZ LYS 1 205 34.602 51.928 45.015 1.00 26.75 -0.079 N ATOM 1881 HZ1 LYS 1 205 35.098 51.210 44.449 1.00 0.00 0.274 HD ATOM 1882 HZ2 LYS 1 205 34.739 52.864 44.584 1.00 0.00 0.274 HD ATOM 1883 HZ3 LYS 1 205 34.985 51.932 45.982 1.00 0.00 0.274 HD ATOM 1884 C LYS 1 205 32.446 56.311 43.241 1.00 30.56 0.241 C ATOM 1885 O LYS 1 205 32.607 57.365 43.854 1.00 31.54 -0.271 OA ATOM 1886 N ASP 1 206 33.225 55.977 42.220 1.00 34.53 -0.346 N ATOM 1887 HN ASP 1 206 32.938 55.230 41.620 1.00 0.00 0.163 HD ATOM 1888 CA ASP 1 206 34.485 56.677 41.960 1.00 35.61 0.186 C ATOM 1889 CB ASP 1 206 35.537 55.713 41.379 1.00 34.40 0.147 C ATOM 1890 CG ASP 1 206 35.972 54.560 42.267 1.00 33.11 0.175 C ATOM 1891 OD1 ASP 1 206 35.210 54.113 43.152 1.00 29.55 -0.648 OA ATOM 1892 OD2 ASP 1 206 37.100 54.079 42.052 1.00 35.04 -0.648 OA ATOM 1893 C ASP 1 206 34.480 57.898 41.055 1.00 34.84 0.241 C ATOM 1894 O ASP 1 206 35.423 58.674 41.197 1.00 38.84 -0.271 OA ATOM 1895 N VAL 1 207 33.557 58.072 40.114 1.00 31.33 -0.346 N ATOM 1896 HN VAL 1 207 32.853 57.376 39.972 1.00 0.00 0.163 HD ATOM 1897 CA VAL 1 207 33.570 59.278 39.287 1.00 31.47 0.180 C ATOM 1898 CB VAL 1 207 33.012 59.020 37.847 1.00 27.68 0.009 C ATOM 1899 CG1 VAL 1 207 33.028 60.294 36.999 1.00 24.49 0.012 C ATOM 1900 CG2 VAL 1 207 33.879 57.948 37.190 1.00 26.48 0.012 C ATOM 1901 C VAL 1 207 32.693 60.309 39.991 1.00 32.25 0.241 C ATOM 1902 O VAL 1 207 33.140 61.405 40.337 1.00 35.95 -0.271 OA ATOM 1903 N LEU 1 208 31.463 59.883 40.236 1.00 32.43 -0.346 N ATOM 1904 HN LEU 1 208 31.232 58.944 39.983 1.00 0.00 0.163 HD ATOM 1905 CA LEU 1 208 30.434 60.700 40.849 1.00 31.14 0.177 C ATOM 1906 CB LEU 1 208 29.092 60.106 40.422 1.00 28.20 0.038 C ATOM 1907 CG LEU 1 208 28.208 60.936 39.520 1.00 24.50 -0.020 C ATOM 1908 CD1 LEU 1 208 29.032 61.546 38.442 1.00 22.64 0.009 C ATOM 1909 CD2 LEU 1 208 27.143 60.066 38.888 1.00 22.39 0.009 C ATOM 1910 C LEU 1 208 30.526 60.841 42.368 1.00 33.94 0.240 C ATOM 1911 O LEU 1 208 29.830 61.705 42.897 1.00 36.78 -0.271 OA ATOM 1912 N GLY 1 209 31.274 60.018 43.109 1.00 34.72 -0.351 N ATOM 1913 HN GLY 1 209 31.718 59.240 42.664 1.00 0.00 0.163 HD ATOM 1914 CA GLY 1 209 31.452 60.233 44.542 1.00 34.09 0.225 C ATOM 1915 C GLY 1 209 30.227 59.980 45.412 1.00 34.26 0.236 C ATOM 1916 O GLY 1 209 30.070 60.574 46.490 1.00 40.07 -0.272 OA ATOM 1917 N LEU 1 210 29.359 59.095 44.964 1.00 31.90 -0.346 N ATOM 1918 HN LEU 1 210 29.538 58.645 44.089 1.00 0.00 0.163 HD ATOM 1919 CA LEU 1 210 28.152 58.750 45.697 1.00 29.62 0.177 C ATOM 1920 CB LEU 1 210 27.121 58.215 44.723 1.00 27.37 0.038 C ATOM 1921 CG LEU 1 210 26.116 59.225 44.191 1.00 29.63 -0.020 C ATOM 1922 CD1 LEU 1 210 26.795 60.515 43.742 1.00 27.91 0.009 C ATOM 1923 CD2 LEU 1 210 25.358 58.541 43.063 1.00 28.31 0.009 C ATOM 1924 C LEU 1 210 28.337 57.742 46.819 1.00 29.50 0.240 C ATOM 1925 O LEU 1 210 28.996 56.718 46.652 1.00 31.80 -0.271 OA ATOM 1926 N GLY 1 211 27.731 58.053 47.959 1.00 29.23 -0.351 N ATOM 1927 HN GLY 1 211 27.282 58.944 48.024 1.00 0.00 0.163 HD ATOM 1928 CA GLY 1 211 27.704 57.146 49.094 1.00 27.37 0.225 C ATOM 1929 C GLY 1 211 26.694 56.059 48.796 1.00 28.32 0.236 C ATOM 1930 O GLY 1 211 25.863 56.240 47.890 1.00 29.10 -0.272 OA ATOM 1931 N HSD 1 212 26.644 54.970 49.548 1.00 31.97 -0.346 N ATOM 1932 HN HSD 1 212 27.218 54.899 50.364 1.00 0.00 0.163 HD ATOM 1933 CA HSD 1 212 25.751 53.870 49.190 1.00 33.09 0.182 C ATOM 1934 CB HSD 1 212 26.097 52.617 50.003 1.00 30.82 0.093 C ATOM 1935 CG HSD 1 212 27.464 52.123 49.652 1.00 32.65 0.030 A ATOM 1936 CD2 HSD 1 212 27.903 51.048 48.944 1.00 33.75 0.143 A ATOM 1937 ND1 HSD 1 212 28.602 52.809 50.010 1.00 35.04 -0.353 N ATOM 1938 HD1 HSD 1 212 28.652 53.637 50.531 1.00 0.00 0.166 HD ATOM 1939 CE1 HSD 1 212 29.686 52.198 49.550 1.00 37.83 0.207 A ATOM 1940 NE2 HSD 1 212 29.280 51.114 48.895 1.00 33.08 -0.254 NA ATOM 1941 C HSD 1 212 24.278 54.205 49.359 1.00 37.25 0.241 C ATOM 1942 O HSD 1 212 23.462 53.579 48.678 1.00 39.22 -0.271 OA ATOM 1943 N LYS 1 213 23.895 55.189 50.169 1.00 41.31 -0.346 N ATOM 1944 HN LYS 1 213 24.571 55.685 50.714 1.00 0.00 0.163 HD ATOM 1945 CA LYS 1 213 22.487 55.546 50.263 1.00 43.73 0.176 C ATOM 1946 CB LYS 1 213 22.217 56.492 51.469 1.00 47.68 0.035 C ATOM 1947 CG LYS 1 213 21.909 55.682 52.739 1.00 51.56 0.004 C ATOM 1948 CD LYS 1 213 21.240 56.409 53.923 1.00 56.23 0.027 C ATOM 1949 CE LYS 1 213 22.127 57.299 54.819 1.00 58.82 0.229 C ATOM 1950 NZ LYS 1 213 22.387 58.661 54.263 1.00 60.18 -0.079 N ATOM 1951 HZ1 LYS 1 213 22.988 59.195 54.922 1.00 0.00 0.274 HD ATOM 1952 HZ2 LYS 1 213 22.869 58.575 53.346 1.00 0.00 0.274 HD ATOM 1953 HZ3 LYS 1 213 21.484 59.161 54.134 1.00 0.00 0.274 HD ATOM 1954 C LYS 1 213 22.035 56.209 48.967 1.00 42.18 0.241 C ATOM 1955 O LYS 1 213 21.039 55.748 48.395 1.00 42.55 -0.271 OA ATOM 1956 N GLU 1 214 22.786 57.175 48.414 1.00 40.73 -0.346 N ATOM 1957 HN GLU 1 214 23.651 57.433 48.844 1.00 0.00 0.163 HD ATOM 1958 CA GLU 1 214 22.348 57.858 47.180 1.00 38.98 0.177 C ATOM 1959 CB GLU 1 214 23.218 59.069 46.806 1.00 40.00 0.045 C ATOM 1960 CG GLU 1 214 23.392 60.092 47.895 1.00 44.44 0.116 C ATOM 1961 CD GLU 1 214 24.683 59.837 48.646 1.00 50.57 0.172 C ATOM 1962 OE1 GLU 1 214 24.702 59.005 49.589 1.00 53.95 -0.648 OA ATOM 1963 OE2 GLU 1 214 25.691 60.479 48.278 1.00 49.72 -0.648 OA ATOM 1964 C GLU 1 214 22.410 56.881 46.012 1.00 33.54 0.241 C ATOM 1965 O GLU 1 214 21.510 56.852 45.161 1.00 33.48 -0.271 OA ATOM 1966 N MET 1 215 23.440 56.049 46.077 1.00 27.47 -0.346 N ATOM 1967 HN MET 1 215 24.072 56.182 46.840 1.00 0.00 0.163 HD ATOM 1968 CA MET 1 215 23.682 54.983 45.114 1.00 28.41 0.177 C ATOM 1969 CB MET 1 215 25.019 54.403 45.526 1.00 25.09 0.045 C ATOM 1970 CG MET 1 215 25.795 53.579 44.559 1.00 25.93 0.076 C ATOM 1971 SD MET 1 215 27.513 54.129 44.568 1.00 27.83 -0.173 SA ATOM 1972 CE MET 1 215 28.189 53.585 46.134 1.00 23.42 0.089 C ATOM 1973 C MET 1 215 22.496 53.987 45.134 1.00 27.10 0.241 C ATOM 1974 O MET 1 215 21.982 53.652 44.060 1.00 29.36 -0.271 OA ATOM 1975 N ALA 1 216 21.957 53.579 46.291 1.00 23.69 -0.346 N ATOM 1976 HN ALA 1 216 22.379 53.896 47.141 1.00 0.00 0.163 HD ATOM 1977 CA ALA 1 216 20.788 52.698 46.343 1.00 25.62 0.172 C ATOM 1978 CB ALA 1 216 20.536 52.210 47.762 1.00 24.22 0.042 C ATOM 1979 C ALA 1 216 19.543 53.433 45.844 1.00 28.66 0.240 C ATOM 1980 O ALA 1 216 18.678 52.821 45.192 1.00 32.45 -0.271 OA ATOM 1981 N LYS 1 217 19.464 54.735 46.122 1.00 29.30 -0.346 N ATOM 1982 HN LYS 1 217 20.201 55.128 46.672 1.00 0.00 0.163 HD ATOM 1983 CA LYS 1 217 18.366 55.586 45.662 1.00 33.26 0.176 C ATOM 1984 CB LYS 1 217 18.553 56.990 46.282 1.00 35.78 0.035 C ATOM 1985 CG LYS 1 217 17.357 57.933 46.204 1.00 45.69 0.004 C ATOM 1986 CD LYS 1 217 17.316 58.939 47.379 1.00 48.33 0.027 C ATOM 1987 CE LYS 1 217 16.152 59.946 47.293 1.00 50.17 0.229 C ATOM 1988 NZ LYS 1 217 16.350 60.930 46.183 1.00 53.58 -0.079 N ATOM 1989 HZ1 LYS 1 217 15.547 61.590 46.158 1.00 0.00 0.274 HD ATOM 1990 HZ2 LYS 1 217 17.230 61.461 46.343 1.00 0.00 0.274 HD ATOM 1991 HZ3 LYS 1 217 16.411 60.423 45.277 1.00 0.00 0.274 HD ATOM 1992 C LYS 1 217 18.345 55.628 44.123 1.00 30.35 0.241 C ATOM 1993 O LYS 1 217 17.279 55.492 43.508 1.00 27.40 -0.271 OA ATOM 1994 N ALA 1 218 19.526 55.706 43.509 1.00 31.11 -0.346 N ATOM 1995 HN ALA 1 218 20.343 55.745 44.085 1.00 0.00 0.163 HD ATOM 1996 CA ALA 1 218 19.661 55.736 42.054 1.00 31.03 0.172 C ATOM 1997 CB ALA 1 218 21.107 56.036 41.711 1.00 26.50 0.042 C ATOM 1998 C ALA 1 218 19.219 54.390 41.471 1.00 33.09 0.240 C ATOM 1999 O ALA 1 218 18.440 54.351 40.504 1.00 31.60 -0.271 OA ATOM 2000 N PHE 1 219 19.656 53.286 42.082 1.00 31.95 -0.346 N ATOM 2001 HN PHE 1 219 20.298 53.352 42.846 1.00 0.00 0.163 HD ATOM 2002 CA PHE 1 219 19.195 51.979 41.634 1.00 31.87 0.180 C ATOM 2003 CB PHE 1 219 19.920 50.855 42.430 1.00 30.64 0.073 C ATOM 2004 CG PHE 1 219 21.141 50.338 41.709 1.00 27.66 -0.056 A ATOM 2005 CD1 PHE 1 219 20.999 49.518 40.576 1.00 26.87 0.007 A ATOM 2006 CD2 PHE 1 219 22.423 50.792 42.047 1.00 28.23 0.007 A ATOM 2007 CE1 PHE 1 219 22.106 49.169 39.798 1.00 26.17 0.001 A ATOM 2008 CE2 PHE 1 219 23.530 50.434 41.265 1.00 27.23 0.001 A ATOM 2009 CZ PHE 1 219 23.373 49.627 40.137 1.00 26.16 0.000 A ATOM 2010 C PHE 1 219 17.674 51.828 41.761 1.00 33.08 0.241 C ATOM 2011 O PHE 1 219 17.055 51.377 40.780 1.00 33.44 -0.271 OA ATOM 2012 N GLU 1 220 17.034 52.241 42.869 1.00 33.63 -0.346 N ATOM 2013 HN GLU 1 220 17.579 52.637 43.608 1.00 0.00 0.163 HD ATOM 2014 CA GLU 1 220 15.572 52.126 43.017 1.00 34.87 0.177 C ATOM 2015 CB GLU 1 220 15.098 52.683 44.357 1.00 35.37 0.045 C ATOM 2016 CG GLU 1 220 15.372 51.763 45.528 1.00 45.34 0.116 C ATOM 2017 CD GLU 1 220 14.974 52.324 46.886 1.00 49.22 0.172 C ATOM 2018 OE1 GLU 1 220 13.787 52.199 47.245 1.00 52.32 -0.648 OA ATOM 2019 OE2 GLU 1 220 15.843 52.871 47.607 1.00 50.46 -0.648 OA ATOM 2020 C GLU 1 220 14.810 52.865 41.910 1.00 36.48 0.241 C ATOM 2021 O GLU 1 220 13.834 52.315 41.374 1.00 36.86 -0.271 OA ATOM 2022 N GLU 1 221 15.269 54.069 41.541 1.00 35.61 -0.346 N ATOM 2023 HN GLU 1 221 16.042 54.445 42.051 1.00 0.00 0.163 HD ATOM 2024 CA GLU 1 221 14.686 54.832 40.439 1.00 36.66 0.177 C ATOM 2025 CB GLU 1 221 15.407 56.156 40.196 1.00 41.81 0.045 C ATOM 2026 CG GLU 1 221 15.300 57.160 41.310 1.00 50.77 0.116 C ATOM 2027 CD GLU 1 221 13.860 57.502 41.620 1.00 59.59 0.172 C ATOM 2028 OE1 GLU 1 221 13.212 58.174 40.783 1.00 62.09 -0.648 OA ATOM 2029 OE2 GLU 1 221 13.379 57.084 42.702 1.00 64.83 -0.648 OA ATOM 2030 C GLU 1 221 14.767 54.052 39.141 1.00 33.84 0.241 C ATOM 2031 O GLU 1 221 13.782 53.960 38.406 1.00 31.85 -0.271 OA ATOM 2032 N TRP 1 222 15.929 53.456 38.901 1.00 34.75 -0.346 N ATOM 2033 HN TRP 1 222 16.643 53.545 39.595 1.00 0.00 0.163 HD ATOM 2034 CA TRP 1 222 16.192 52.688 37.678 1.00 36.08 0.181 C ATOM 2035 CB TRP 1 222 17.645 52.253 37.637 1.00 35.02 0.075 C ATOM 2036 CG TRP 1 222 18.588 53.395 37.481 1.00 34.25 -0.028 A ATOM 2037 CD2 TRP 1 222 20.011 53.278 37.362 1.00 34.98 -0.002 A ATOM 2038 CE2 TRP 1 222 20.528 54.606 37.243 1.00 32.97 0.042 A ATOM 2039 CE3 TRP 1 222 20.904 52.175 37.331 1.00 35.45 0.014 C ATOM 2040 CD1 TRP 1 222 18.284 54.732 37.436 1.00 32.68 0.096 A ATOM 2041 NE1 TRP 1 222 19.437 55.452 37.298 1.00 32.51 -0.365 N ATOM 2042 HE1 TRP 1 222 19.447 56.431 37.249 1.00 0.00 0.165 HD ATOM 2043 CZ2 TRP 1 222 21.915 54.844 37.114 1.00 30.98 0.030 A ATOM 2044 CZ3 TRP 1 222 22.270 52.436 37.198 1.00 34.46 0.001 A ATOM 2045 CH2 TRP 1 222 22.761 53.756 37.089 1.00 29.63 0.002 A ATOM 2046 C TRP 1 222 15.319 51.455 37.547 1.00 36.28 0.241 C ATOM 2047 O TRP 1 222 14.936 51.080 36.434 1.00 36.73 -0.271 OA ATOM 2048 N ASN 1 223 14.991 50.862 38.693 1.00 35.63 -0.346 N ATOM 2049 HN ASN 1 223 15.366 51.223 39.546 1.00 0.00 0.163 HD ATOM 2050 CA ASN 1 223 14.107 49.712 38.724 1.00 34.23 0.185 C ATOM 2051 CB ASN 1 223 14.155 49.062 40.104 1.00 34.87 0.137 C ATOM 2052 CG ASN 1 223 13.477 47.708 40.154 1.00 35.13 0.217 C ATOM 2053 OD1 ASN 1 223 13.695 46.852 39.291 1.00 36.51 -0.274 OA ATOM 2054 ND2 ASN 1 223 12.643 47.485 41.161 1.00 39.29 -0.370 N ATOM 2055 1HD2 ASN 1 223 12.175 46.604 41.231 1.00 0.00 0.159 HD ATOM 2056 2HD2 ASN 1 223 12.488 48.199 41.843 1.00 0.00 0.159 HD ATOM 2057 C ASN 1 223 12.683 50.142 38.402 1.00 33.00 0.241 C ATOM 2058 O ASN 1 223 11.842 49.266 38.249 1.00 32.57 -0.271 OA ATOM 2059 N LYS 1 224 12.343 51.434 38.333 1.00 36.07 -0.346 N ATOM 2060 HN LYS 1 224 13.042 52.100 38.593 1.00 0.00 0.163 HD ATOM 2061 CA LYS 1 224 11.013 51.899 37.900 1.00 39.04 0.176 C ATOM 2062 CB LYS 1 224 10.527 53.108 38.761 1.00 40.60 0.035 C ATOM 2063 CG LYS 1 224 10.070 52.670 40.165 1.00 46.67 0.004 C ATOM 2064 CD LYS 1 224 9.417 53.683 41.124 1.00 47.53 0.027 C ATOM 2065 CE LYS 1 224 10.344 54.589 41.944 1.00 48.67 0.229 C ATOM 2066 NZ LYS 1 224 10.990 55.670 41.138 1.00 50.77 -0.079 N ATOM 2067 HZ1 LYS 1 224 11.601 56.243 41.754 1.00 0.00 0.274 HD ATOM 2068 HZ2 LYS 1 224 11.562 55.243 40.381 1.00 0.00 0.274 HD ATOM 2069 HZ3 LYS 1 224 10.256 56.275 40.718 1.00 0.00 0.274 HD ATOM 2070 C LYS 1 224 11.045 52.307 36.425 1.00 39.43 0.241 C ATOM 2071 O LYS 1 224 10.014 52.703 35.878 1.00 42.46 -0.271 OA ATOM 2072 N THR 1 225 12.182 52.251 35.742 1.00 41.85 -0.344 N ATOM 2073 HN THR 1 225 12.999 51.946 36.231 1.00 0.00 0.163 HD ATOM 2074 CA THR 1 225 12.275 52.614 34.328 1.00 40.12 0.205 C ATOM 2075 CB THR 1 225 13.496 53.599 34.121 1.00 40.59 0.146 C ATOM 2076 OG1 THR 1 225 14.740 52.936 34.424 1.00 41.94 -0.393 OA ATOM 2077 HG1 THR 1 225 15.429 53.572 34.283 1.00 0.00 0.210 HD ATOM 2078 CG2 THR 1 225 13.373 54.821 35.027 1.00 38.07 0.042 C ATOM 2079 C THR 1 225 12.424 51.305 33.527 1.00 38.69 0.243 C ATOM 2080 O THR 1 225 12.035 50.233 34.002 1.00 39.93 -0.271 OA ATOM 2081 N GLU 1 226 13.033 51.311 32.345 1.00 36.08 -0.346 N ATOM 2082 HN GLU 1 226 13.403 52.191 32.046 1.00 0.00 0.163 HD ATOM 2083 CA GLU 1 226 13.182 50.134 31.493 1.00 34.90 0.177 C ATOM 2084 CB GLU 1 226 13.842 50.512 30.163 1.00 37.94 0.045 C ATOM 2085 CG GLU 1 226 13.183 51.594 29.308 1.00 40.25 0.116 C ATOM 2086 CD GLU 1 226 13.777 52.979 29.496 1.00 41.56 0.172 C ATOM 2087 OE1 GLU 1 226 13.596 53.573 30.577 1.00 41.61 -0.648 OA ATOM 2088 OE2 GLU 1 226 14.427 53.487 28.557 1.00 44.67 -0.648 OA ATOM 2089 C GLU 1 226 14.023 49.049 32.144 1.00 32.42 0.241 C ATOM 2090 O GLU 1 226 13.953 47.879 31.774 1.00 34.69 -0.271 OA ATOM 2091 N LEU 1 227 14.824 49.437 33.116 1.00 31.97 -0.346 N ATOM 2092 HN LEU 1 227 14.836 50.403 33.375 1.00 0.00 0.163 HD ATOM 2093 CA LEU 1 227 15.693 48.506 33.826 1.00 31.38 0.177 C ATOM 2094 CB LEU 1 227 16.842 49.275 34.450 1.00 26.54 0.038 C ATOM 2095 CG LEU 1 227 17.749 49.978 33.455 1.00 26.82 -0.020 C ATOM 2096 CD1 LEU 1 227 18.715 50.838 34.247 1.00 27.23 0.009 C ATOM 2097 CD2 LEU 1 227 18.441 48.959 32.550 1.00 20.09 0.009 C ATOM 2098 C LEU 1 227 14.988 47.711 34.906 1.00 34.00 0.241 C ATOM 2099 O LEU 1 227 15.686 47.041 35.678 1.00 41.97 -0.271 OA ATOM 2100 N ASP 1 228 13.663 47.784 34.985 1.00 29.19 -0.346 N ATOM 2101 HN ASP 1 228 13.175 48.355 34.325 1.00 0.00 0.163 HD ATOM 2102 CA ASP 1 228 12.922 47.060 35.997 1.00 29.03 0.186 C ATOM 2103 CB ASP 1 228 11.425 47.320 35.725 1.00 32.67 0.147 C ATOM 2104 CG ASP 1 228 10.436 46.738 36.727 1.00 35.26 0.175 C ATOM 2105 OD1 ASP 1 228 10.395 45.503 36.887 1.00 32.37 -0.648 OA ATOM 2106 OD2 ASP 1 228 9.683 47.524 37.347 1.00 40.43 -0.648 OA ATOM 2107 C ASP 1 228 13.276 45.569 35.943 1.00 27.31 0.241 C ATOM 2108 O ASP 1 228 12.833 44.856 35.020 1.00 27.02 -0.271 OA ATOM 2109 N SER 1 229 14.039 45.083 36.913 1.00 24.98 -0.344 N ATOM 2110 HN SER 1 229 14.369 45.710 37.619 1.00 0.00 0.163 HD ATOM 2111 CA SER 1 229 14.403 43.667 36.971 1.00 25.18 0.200 C ATOM 2112 CB SER 1 229 15.634 43.437 36.078 1.00 24.98 0.199 C ATOM 2113 OG SER 1 229 16.755 44.215 36.469 1.00 26.49 -0.398 OA ATOM 2114 HG SER 1 229 17.456 44.006 35.865 1.00 0.00 0.209 HD ATOM 2115 C SER 1 229 14.695 43.207 38.402 1.00 27.12 0.243 C ATOM 2116 O SER 1 229 14.919 44.028 39.304 1.00 27.85 -0.271 OA ATOM 2117 N PHE 1 230 14.744 41.895 38.611 1.00 24.51 -0.346 N ATOM 2118 HN PHE 1 230 14.548 41.320 37.817 1.00 0.00 0.163 HD ATOM 2119 CA PHE 1 230 15.054 41.284 39.880 1.00 23.15 0.180 C ATOM 2120 CB PHE 1 230 15.022 39.762 39.699 1.00 26.86 0.073 C ATOM 2121 CG PHE 1 230 15.494 38.993 40.889 1.00 30.10 -0.056 A ATOM 2122 CD1 PHE 1 230 14.805 39.037 42.103 1.00 32.76 0.007 A ATOM 2123 CD2 PHE 1 230 16.672 38.258 40.826 1.00 32.63 0.007 A ATOM 2124 CE1 PHE 1 230 15.288 38.357 43.230 1.00 35.78 0.001 A ATOM 2125 CE2 PHE 1 230 17.168 37.574 41.945 1.00 35.50 0.001 A ATOM 2126 CZ PHE 1 230 16.474 37.621 43.152 1.00 34.56 0.000 A ATOM 2127 C PHE 1 230 16.432 41.765 40.331 1.00 25.16 0.241 C ATOM 2128 O PHE 1 230 16.603 42.242 41.464 1.00 23.28 -0.271 OA ATOM 2129 N LEU 1 231 17.421 41.684 39.439 1.00 21.89 -0.346 N ATOM 2130 HN LEU 1 231 17.210 41.362 38.516 1.00 0.00 0.163 HD ATOM 2131 CA LEU 1 231 18.794 42.046 39.758 1.00 18.87 0.177 C ATOM 2132 CB LEU 1 231 19.691 41.659 38.577 1.00 18.05 0.038 C ATOM 2133 CG LEU 1 231 20.137 40.179 38.442 1.00 17.39 -0.020 C ATOM 2134 CD1 LEU 1 231 20.649 39.862 37.045 1.00 16.36 0.009 C ATOM 2135 CD2 LEU 1 231 21.302 39.936 39.324 1.00 11.90 0.009 C ATOM 2136 C LEU 1 231 18.967 43.516 40.107 1.00 18.54 0.241 C ATOM 2137 O LEU 1 231 19.744 43.809 41.016 1.00 17.67 -0.271 OA ATOM 2138 N ILE 1 232 18.270 44.441 39.447 1.00 18.94 -0.346 N ATOM 2139 HN ILE 1 232 17.663 44.153 38.706 1.00 0.00 0.163 HD ATOM 2140 CA ILE 1 232 18.379 45.861 39.789 1.00 21.23 0.180 C ATOM 2141 CB ILE 1 232 17.661 46.735 38.719 1.00 23.55 0.013 C ATOM 2142 CG2 ILE 1 232 17.535 48.193 39.201 1.00 24.41 0.012 C ATOM 2143 CG1 ILE 1 232 18.442 46.659 37.395 1.00 18.86 0.002 C ATOM 2144 CD1 ILE 1 232 17.803 47.493 36.284 1.00 0.00 0.005 C ATOM 2145 C ILE 1 232 17.733 46.069 41.164 1.00 24.49 0.241 C ATOM 2146 O ILE 1 232 18.258 46.804 42.014 1.00 27.60 -0.271 OA ATOM 2147 N GLU 1 233 16.634 45.365 41.392 1.00 27.86 -0.346 N ATOM 2148 HN GLU 1 233 16.317 44.736 40.682 1.00 0.00 0.163 HD ATOM 2149 CA GLU 1 233 15.891 45.486 42.632 1.00 32.70 0.177 C ATOM 2150 CB GLU 1 233 14.667 44.616 42.548 1.00 34.85 0.045 C ATOM 2151 CG GLU 1 233 13.636 44.823 43.641 1.00 39.78 0.116 C ATOM 2152 CD GLU 1 233 12.485 43.846 43.497 1.00 43.21 0.172 C ATOM 2153 OE1 GLU 1 233 11.637 44.047 42.596 1.00 42.82 -0.648 OA ATOM 2154 OE2 GLU 1 233 12.450 42.869 44.276 1.00 45.13 -0.648 OA ATOM 2155 C GLU 1 233 16.731 45.095 43.841 1.00 32.73 0.241 C ATOM 2156 O GLU 1 233 16.898 45.892 44.781 1.00 33.35 -0.271 OA ATOM 2157 N ILE 1 234 17.322 43.912 43.761 1.00 31.74 -0.346 N ATOM 2158 HN ILE 1 234 17.246 43.350 42.937 1.00 0.00 0.163 HD ATOM 2159 CA ILE 1 234 18.090 43.432 44.892 1.00 27.88 0.180 C ATOM 2160 CB ILE 1 234 18.365 41.928 44.832 1.00 26.72 0.013 C ATOM 2161 CG2 ILE 1 234 16.991 41.297 44.770 1.00 30.48 0.012 C ATOM 2162 CG1 ILE 1 234 19.223 41.472 43.676 1.00 27.22 0.002 C ATOM 2163 CD1 ILE 1 234 19.458 39.961 43.676 1.00 0.00 0.005 C ATOM 2164 C ILE 1 234 19.415 44.153 45.044 1.00 27.40 0.241 C ATOM 2165 O ILE 1 234 19.877 44.257 46.182 1.00 28.70 -0.271 OA ATOM 2166 N THR 1 235 20.014 44.690 43.985 1.00 24.58 -0.344 N ATOM 2167 HN THR 1 235 19.642 44.526 43.071 1.00 0.00 0.163 HD ATOM 2168 CA THR 1 235 21.209 45.517 44.145 1.00 25.12 0.205 C ATOM 2169 CB THR 1 235 21.727 45.959 42.740 1.00 22.91 0.146 C ATOM 2170 OG1 THR 1 235 22.116 44.778 42.010 1.00 18.32 -0.393 OA ATOM 2171 HG1 THR 1 235 22.426 45.071 41.163 1.00 0.00 0.210 HD ATOM 2172 CG2 THR 1 235 22.930 46.910 42.855 1.00 17.23 0.042 C ATOM 2173 C THR 1 235 20.866 46.744 45.027 1.00 23.13 0.243 C ATOM 2174 O THR 1 235 21.674 47.086 45.914 1.00 21.91 -0.271 OA ATOM 2175 N ALA 1 236 19.676 47.351 44.849 1.00 20.21 -0.346 N ATOM 2176 HN ALA 1 236 19.055 47.007 44.145 1.00 0.00 0.163 HD ATOM 2177 CA ALA 1 236 19.285 48.494 45.664 1.00 23.00 0.172 C ATOM 2178 CB ALA 1 236 17.938 49.039 45.197 1.00 22.24 0.042 C ATOM 2179 C ALA 1 236 19.211 48.019 47.113 1.00 24.76 0.240 C ATOM 2180 O ALA 1 236 19.790 48.681 47.983 1.00 25.78 -0.271 OA ATOM 2181 N SER 1 237 18.629 46.842 47.368 1.00 25.80 -0.344 N ATOM 2182 HN SER 1 237 18.222 46.340 46.605 1.00 0.00 0.163 HD ATOM 2183 CA SER 1 237 18.576 46.279 48.724 1.00 30.26 0.200 C ATOM 2184 CB SER 1 237 17.834 44.934 48.699 1.00 27.52 0.199 C ATOM 2185 OG SER 1 237 16.469 45.118 48.339 1.00 32.11 -0.398 OA ATOM 2186 HG SER 1 237 16.068 44.259 48.341 1.00 0.00 0.209 HD ATOM 2187 C SER 1 237 19.978 46.089 49.329 1.00 31.69 0.243 C ATOM 2188 O SER 1 237 20.258 46.565 50.438 1.00 37.89 -0.271 OA ATOM 2189 N ILE 1 238 20.887 45.499 48.558 1.00 31.32 -0.346 N ATOM 2190 HN ILE 1 238 20.591 45.252 47.635 1.00 0.00 0.163 HD ATOM 2191 CA ILE 1 238 22.253 45.206 48.985 1.00 27.20 0.180 C ATOM 2192 CB ILE 1 238 22.920 44.438 47.821 1.00 23.99 0.013 C ATOM 2193 CG2 ILE 1 238 24.438 44.453 47.938 1.00 21.88 0.012 C ATOM 2194 CG1 ILE 1 238 22.340 43.014 47.823 1.00 21.76 0.002 C ATOM 2195 CD1 ILE 1 238 22.920 42.139 46.711 1.00 0.00 0.005 C ATOM 2196 C ILE 1 238 23.043 46.461 49.387 1.00 27.59 0.241 C ATOM 2197 O ILE 1 238 23.779 46.411 50.372 1.00 28.78 -0.271 OA ATOM 2198 N LEU 1 239 22.883 47.549 48.628 1.00 27.36 -0.346 N ATOM 2199 HN LEU 1 239 22.272 47.485 47.840 1.00 0.00 0.163 HD ATOM 2200 CA LEU 1 239 23.547 48.825 48.881 1.00 27.08 0.177 C ATOM 2201 CB LEU 1 239 23.336 49.748 47.695 1.00 26.97 0.038 C ATOM 2202 CG LEU 1 239 24.096 49.469 46.423 1.00 24.84 -0.020 C ATOM 2203 CD1 LEU 1 239 23.431 50.129 45.246 1.00 22.45 0.009 C ATOM 2204 CD2 LEU 1 239 25.461 50.061 46.558 1.00 26.92 0.009 C ATOM 2205 C LEU 1 239 23.028 49.516 50.136 1.00 29.19 0.241 C ATOM 2206 O LEU 1 239 23.791 50.207 50.818 1.00 35.15 -0.271 OA ATOM 2207 N LYS 1 240 21.732 49.381 50.405 1.00 33.04 -0.346 N ATOM 2208 HN LYS 1 240 21.185 48.863 49.747 1.00 0.00 0.163 HD ATOM 2209 CA LYS 1 240 21.098 49.944 51.588 1.00 32.26 0.176 C ATOM 2210 CB LYS 1 240 19.570 49.916 51.434 1.00 32.11 0.035 C ATOM 2211 CG LYS 1 240 18.954 51.226 50.978 1.00 34.64 0.004 C ATOM 2212 CD LYS 1 240 17.429 51.208 50.921 1.00 41.42 0.027 C ATOM 2213 CE LYS 1 240 16.840 50.488 49.715 1.00 46.08 0.229 C ATOM 2214 NZ LYS 1 240 15.367 50.724 49.593 1.00 46.92 -0.079 N ATOM 2215 HZ1 LYS 1 240 15.003 50.218 48.761 1.00 0.00 0.274 HD ATOM 2216 HZ2 LYS 1 240 14.888 50.375 50.448 1.00 0.00 0.274 HD ATOM 2217 HZ3 LYS 1 240 15.187 51.743 49.486 1.00 0.00 0.274 HD ATOM 2218 C LYS 1 240 21.477 49.186 52.856 1.00 34.44 0.241 C ATOM 2219 O LYS 1 240 21.516 49.793 53.936 1.00 39.47 -0.271 OA ATOM 2220 N PHE 1 241 21.761 47.893 52.739 1.00 33.60 -0.346 N ATOM 2221 HN PHE 1 241 21.773 47.541 51.803 1.00 0.00 0.163 HD ATOM 2222 CA PHE 1 241 22.044 46.997 53.855 1.00 33.86 0.180 C ATOM 2223 CB PHE 1 241 22.265 45.566 53.332 1.00 32.19 0.073 C ATOM 2224 CG PHE 1 241 21.960 44.484 54.346 1.00 31.91 -0.056 A ATOM 2225 CD1 PHE 1 241 22.929 44.030 55.272 1.00 32.64 0.007 A ATOM 2226 CD2 PHE 1 241 20.698 43.880 54.352 1.00 29.60 0.007 A ATOM 2227 CE1 PHE 1 241 22.636 43.007 56.173 1.00 29.57 0.001 A ATOM 2228 CE2 PHE 1 241 20.416 42.857 55.259 1.00 30.09 0.001 A ATOM 2229 CZ PHE 1 241 21.375 42.420 56.165 1.00 29.10 0.000 A ATOM 2230 C PHE 1 241 23.213 47.368 54.751 1.00 36.23 0.241 C ATOM 2231 O PHE 1 241 24.376 47.560 54.371 1.00 40.11 -0.271 OA ATOM 2232 N GLN 1 242 22.805 47.467 56.002 1.00 40.38 -0.346 N ATOM 2233 HN GLN 1 242 21.834 47.300 56.173 1.00 0.00 0.163 HD ATOM 2234 CA GLN 1 242 23.686 47.800 57.109 1.00 41.28 0.177 C ATOM 2235 CB GLN 1 242 23.109 48.910 57.961 1.00 45.02 0.044 C ATOM 2236 CG GLN 1 242 22.929 50.228 57.242 1.00 49.03 0.105 C ATOM 2237 CD GLN 1 242 21.946 51.127 57.965 1.00 52.88 0.215 C ATOM 2238 OE1 GLN 1 242 21.390 50.799 59.021 1.00 55.49 -0.274 OA ATOM 2239 NE2 GLN 1 242 21.664 52.265 57.351 1.00 55.63 -0.370 N ATOM 2240 1HE2 GLN 1 242 21.023 52.908 57.770 1.00 0.00 0.159 HD ATOM 2241 2HE2 GLN 1 242 22.094 52.474 56.473 1.00 0.00 0.159 HD ATOM 2242 C GLN 1 242 23.803 46.566 57.956 1.00 35.55 0.241 C ATOM 2243 O GLN 1 242 22.840 45.826 58.159 1.00 35.64 -0.271 OA ATOM 2244 N ASP 1 243 25.027 46.391 58.367 1.00 32.03 -0.346 N ATOM 2245 HN ASP 1 243 25.700 47.056 58.044 1.00 0.00 0.163 HD ATOM 2246 CA ASP 1 243 25.440 45.318 59.237 1.00 32.63 0.186 C ATOM 2247 CB ASP 1 243 26.931 45.123 58.975 1.00 34.10 0.147 C ATOM 2248 CG ASP 1 243 27.540 43.840 59.493 1.00 35.81 0.175 C ATOM 2249 OD1 ASP 1 243 26.881 42.772 59.445 1.00 37.86 -0.648 OA ATOM 2250 OD2 ASP 1 243 28.702 43.908 59.933 1.00 36.13 -0.648 OA ATOM 2251 C ASP 1 243 25.114 45.751 60.684 1.00 36.24 0.241 C ATOM 2252 O ASP 1 243 24.671 46.894 60.904 1.00 32.84 -0.271 OA ATOM 2253 N ALA 1 244 25.359 44.818 61.630 1.00 35.31 -0.346 N ATOM 2254 HN ALA 1 244 25.760 43.973 61.275 1.00 0.00 0.163 HD ATOM 2255 CA ALA 1 244 25.091 44.951 63.068 1.00 33.91 0.172 C ATOM 2256 CB ALA 1 244 25.571 43.678 63.755 1.00 32.78 0.042 C ATOM 2257 C ALA 1 244 25.703 46.170 63.770 1.00 33.14 0.240 C ATOM 2258 O ALA 1 244 25.215 46.627 64.800 1.00 34.67 -0.271 OA ATOM 2259 N ASP 1 245 26.759 46.728 63.213 1.00 32.32 -0.346 N ATOM 2260 HN ASP 1 245 27.108 46.329 62.365 1.00 0.00 0.163 HD ATOM 2261 CA ASP 1 245 27.414 47.883 63.788 1.00 32.01 0.186 C ATOM 2262 CB ASP 1 245 28.908 47.778 63.486 1.00 35.04 0.147 C ATOM 2263 CG ASP 1 245 29.361 47.801 62.026 1.00 39.22 0.175 C ATOM 2264 OD1 ASP 1 245 28.531 47.735 61.083 1.00 39.52 -0.648 OA ATOM 2265 OD2 ASP 1 245 30.593 47.888 61.827 1.00 42.63 -0.648 OA ATOM 2266 C ASP 1 245 26.849 49.196 63.257 1.00 32.96 0.241 C ATOM 2267 O ASP 1 245 27.466 50.232 63.494 1.00 40.45 -0.271 OA ATOM 2268 N GLY 1 246 25.766 49.180 62.484 1.00 32.34 -0.351 N ATOM 2269 HN GLY 1 246 25.319 48.299 62.328 1.00 0.00 0.163 HD ATOM 2270 CA GLY 1 246 25.225 50.385 61.871 1.00 31.07 0.225 C ATOM 2271 C GLY 1 246 25.803 50.691 60.495 1.00 29.39 0.236 C ATOM 2272 O GLY 1 246 25.116 51.275 59.660 1.00 30.70 -0.272 OA ATOM 2273 N LYS 1 247 27.044 50.322 60.205 1.00 29.33 -0.346 N ATOM 2274 HN LYS 1 247 27.561 49.825 60.902 1.00 0.00 0.163 HD ATOM 2275 CA LYS 1 247 27.663 50.619 58.914 1.00 32.51 0.176 C ATOM 2276 CB LYS 1 247 29.185 50.609 59.115 1.00 36.64 0.035 C ATOM 2277 CG LYS 1 247 29.669 51.751 60.025 1.00 42.11 0.004 C ATOM 2278 CD LYS 1 247 31.195 51.903 60.068 1.00 46.72 0.027 C ATOM 2279 CE LYS 1 247 31.869 51.100 61.165 1.00 45.35 0.229 C ATOM 2280 NZ LYS 1 247 31.471 51.642 62.493 1.00 46.99 -0.079 N ATOM 2281 HZ1 LYS 1 247 31.933 51.092 63.245 1.00 0.00 0.274 HD ATOM 2282 HZ2 LYS 1 247 31.763 52.638 62.563 1.00 0.00 0.274 HD ATOM 2283 HZ3 LYS 1 247 30.439 51.576 62.599 1.00 0.00 0.274 HD ATOM 2284 C LYS 1 247 27.252 49.681 57.777 1.00 31.50 0.241 C ATOM 2285 O LYS 1 247 26.772 48.574 58.011 1.00 32.16 -0.271 OA ATOM 2286 N HSD 1 248 27.411 50.110 56.536 1.00 31.84 -0.346 N ATOM 2287 HN HSD 1 248 27.796 51.027 56.432 1.00 0.00 0.163 HD ATOM 2288 CA HSD 1 248 27.061 49.331 55.352 1.00 30.04 0.182 C ATOM 2289 CB HSD 1 248 27.197 50.217 54.126 1.00 29.69 0.093 C ATOM 2290 CG HSD 1 248 26.035 51.143 53.916 1.00 30.50 0.030 A ATOM 2291 CD2 HSD 1 248 24.725 50.854 53.741 1.00 28.19 0.143 A ATOM 2292 ND1 HSD 1 248 26.118 52.522 53.834 1.00 32.14 -0.353 N ATOM 2293 HD1 HSD 1 248 26.926 53.070 53.915 1.00 0.00 0.166 HD ATOM 2294 CE1 HSD 1 248 24.933 53.059 53.623 1.00 30.28 0.207 A ATOM 2295 NE2 HSD 1 248 24.081 52.049 53.566 1.00 32.53 -0.254 NA ATOM 2296 C HSD 1 248 27.916 48.082 55.175 1.00 29.38 0.241 C ATOM 2297 O HSD 1 248 29.139 48.148 55.223 1.00 30.44 -0.271 OA ATOM 2298 N LEU 1 249 27.275 46.950 54.935 1.00 29.38 -0.346 N ATOM 2299 HN LEU 1 249 26.281 46.978 54.834 1.00 0.00 0.163 HD ATOM 2300 CA LEU 1 249 27.953 45.661 54.811 1.00 25.77 0.177 C ATOM 2301 CB LEU 1 249 26.882 44.568 54.983 1.00 23.88 0.038 C ATOM 2302 CG LEU 1 249 27.316 43.108 54.881 1.00 25.24 -0.020 C ATOM 2303 CD1 LEU 1 249 28.239 42.762 56.038 1.00 24.11 0.009 C ATOM 2304 CD2 LEU 1 249 26.086 42.225 54.874 1.00 23.53 0.009 C ATOM 2305 C LEU 1 249 28.745 45.462 53.506 1.00 26.44 0.241 C ATOM 2306 O LEU 1 249 29.855 44.927 53.554 1.00 28.01 -0.271 OA ATOM 2307 N LEU 1 250 28.251 45.909 52.347 1.00 26.38 -0.346 N ATOM 2308 HN LEU 1 250 27.406 46.443 52.367 1.00 0.00 0.163 HD ATOM 2309 CA LEU 1 250 28.884 45.656 51.050 1.00 22.77 0.177 C ATOM 2310 CB LEU 1 250 28.110 46.383 49.926 1.00 22.17 0.038 C ATOM 2311 CG LEU 1 250 28.594 46.298 48.462 1.00 21.27 -0.020 C ATOM 2312 CD1 LEU 1 250 28.752 44.844 48.018 1.00 17.34 0.009 C ATOM 2313 CD2 LEU 1 250 27.590 47.042 47.599 1.00 17.96 0.009 C ATOM 2314 C LEU 1 250 30.362 46.032 50.962 1.00 25.79 0.243 C ATOM 2315 O LEU 1 250 31.134 45.140 50.583 1.00 23.74 -0.271 OA ATOM 2316 N PRO 1 251 30.832 47.246 51.342 1.00 25.83 -0.337 N ATOM 2317 CD PRO 1 251 30.069 48.401 51.852 1.00 23.67 0.127 C ATOM 2318 CA PRO 1 251 32.269 47.599 51.266 1.00 26.30 0.179 C ATOM 2319 CB PRO 1 251 32.249 49.105 51.546 1.00 23.89 0.037 C ATOM 2320 CG PRO 1 251 31.153 49.173 52.542 1.00 26.34 0.022 C ATOM 2321 C PRO 1 251 33.215 46.783 52.178 1.00 26.63 0.241 C ATOM 2322 O PRO 1 251 34.449 46.909 52.149 1.00 32.17 -0.271 OA ATOM 2323 N LYS 1 252 32.606 45.972 53.022 1.00 24.22 -0.346 N ATOM 2324 HN LYS 1 252 31.607 45.992 53.049 1.00 0.00 0.163 HD ATOM 2325 CA LYS 1 252 33.326 45.078 53.887 1.00 24.31 0.176 C ATOM 2326 CB LYS 1 252 32.577 44.787 55.170 1.00 26.12 0.035 C ATOM 2327 CG LYS 1 252 32.209 45.965 56.017 1.00 26.38 0.004 C ATOM 2328 CD LYS 1 252 31.580 45.458 57.282 1.00 24.44 0.027 C ATOM 2329 CE LYS 1 252 31.254 46.645 58.168 1.00 27.97 0.229 C ATOM 2330 NZ LYS 1 252 30.584 46.195 59.405 1.00 30.64 -0.079 N ATOM 2331 HZ1 LYS 1 252 30.367 47.019 60.001 1.00 0.00 0.274 HD ATOM 2332 HZ2 LYS 1 252 29.702 45.702 59.161 1.00 0.00 0.274 HD ATOM 2333 HZ3 LYS 1 252 31.212 45.548 59.923 1.00 0.00 0.274 HD ATOM 2334 C LYS 1 252 33.533 43.743 53.206 1.00 25.63 0.241 C ATOM 2335 O LYS 1 252 34.436 43.037 53.675 1.00 27.21 -0.271 OA ATOM 2336 N ILE 1 253 32.756 43.301 52.219 1.00 24.53 -0.346 N ATOM 2337 HN ILE 1 253 32.037 43.861 51.807 1.00 0.00 0.163 HD ATOM 2338 CA ILE 1 253 32.983 41.945 51.738 1.00 26.24 0.180 C ATOM 2339 CB ILE 1 253 31.602 41.198 51.305 1.00 29.65 0.013 C ATOM 2340 CG2 ILE 1 253 30.368 41.964 51.820 1.00 29.10 0.012 C ATOM 2341 CG1 ILE 1 253 31.498 41.025 49.817 1.00 28.98 0.002 C ATOM 2342 CD1 ILE 1 253 30.206 40.325 49.393 1.00 0.00 0.005 C ATOM 2343 C ILE 1 253 34.019 41.933 50.617 1.00 26.97 0.241 C ATOM 2344 O ILE 1 253 34.189 42.895 49.859 1.00 30.06 -0.271 OA ATOM 2345 N ARG 1 254 34.740 40.827 50.592 1.00 25.54 -0.346 N ATOM 2346 HN ARG 1 254 34.474 40.120 51.247 1.00 0.00 0.163 HD ATOM 2347 CA ARG 1 254 35.861 40.595 49.691 1.00 20.49 0.176 C ATOM 2348 CB ARG 1 254 36.569 39.346 50.152 1.00 16.83 0.036 C ATOM 2349 CG ARG 1 254 37.851 38.961 49.464 1.00 17.54 0.023 C ATOM 2350 CD ARG 1 254 38.524 37.976 50.396 1.00 23.25 0.138 C ATOM 2351 NE ARG 1 254 39.959 37.877 50.167 1.00 23.77 -0.227 N ATOM 2352 HE ARG 1 254 40.586 38.465 50.679 1.00 0.00 0.177 HD ATOM 2353 CZ ARG 1 254 40.530 37.042 49.305 1.00 24.44 0.665 C ATOM 2354 NH1 ARG 1 254 39.802 36.201 48.564 1.00 25.93 -0.235 N ATOM 2355 1HH1 ARG 1 254 40.253 35.582 47.922 1.00 0.00 0.174 HD ATOM 2356 2HH1 ARG 1 254 38.806 36.191 48.652 1.00 0.00 0.174 HD ATOM 2357 NH2 ARG 1 254 41.852 37.086 49.156 1.00 24.10 -0.235 N ATOM 2358 1HH2 ARG 1 254 42.304 36.467 48.513 1.00 0.00 0.174 HD ATOM 2359 2HH2 ARG 1 254 42.394 37.738 49.687 1.00 0.00 0.174 HD ATOM 2360 C ARG 1 254 35.469 40.474 48.223 1.00 21.10 0.241 C ATOM 2361 O ARG 1 254 34.626 39.686 47.796 1.00 24.29 -0.271 OA ATOM 2362 N ASP 1 255 36.197 41.231 47.436 1.00 20.61 -0.346 N ATOM 2363 HN ASP 1 255 36.938 41.755 47.855 1.00 0.00 0.163 HD ATOM 2364 CA ASP 1 255 35.963 41.328 46.006 1.00 20.04 0.186 C ATOM 2365 CB ASP 1 255 36.449 42.740 45.574 1.00 20.81 0.147 C ATOM 2366 CG ASP 1 255 37.932 43.029 45.772 1.00 21.64 0.175 C ATOM 2367 OD1 ASP 1 255 38.470 42.806 46.882 1.00 23.85 -0.648 OA ATOM 2368 OD2 ASP 1 255 38.571 43.456 44.797 1.00 19.43 -0.648 OA ATOM 2369 C ASP 1 255 36.597 40.207 45.173 1.00 21.34 0.241 C ATOM 2370 O ASP 1 255 37.289 40.464 44.184 1.00 21.68 -0.271 OA ATOM 2371 N SER 1 256 36.373 38.951 45.522 1.00 21.53 -0.344 N ATOM 2372 HN SER 1 256 35.827 38.766 46.339 1.00 0.00 0.163 HD ATOM 2373 CA SER 1 256 36.907 37.839 44.737 1.00 19.44 0.200 C ATOM 2374 CB SER 1 256 37.915 37.097 45.645 1.00 18.11 0.199 C ATOM 2375 OG SER 1 256 38.337 35.833 45.149 1.00 28.13 -0.398 OA ATOM 2376 HG SER 1 256 38.946 35.480 45.785 1.00 0.00 0.209 HD ATOM 2377 C SER 1 256 35.637 37.074 44.395 1.00 14.59 0.243 C ATOM 2378 O SER 1 256 35.062 36.481 45.293 1.00 21.22 -0.271 OA ATOM 2379 N ALA 1 257 35.125 37.132 43.181 1.00 15.88 -0.346 N ATOM 2380 HN ALA 1 257 35.636 37.664 42.505 1.00 0.00 0.163 HD ATOM 2381 CA ALA 1 257 33.881 36.472 42.795 1.00 19.80 0.172 C ATOM 2382 CB ALA 1 257 33.283 37.229 41.635 1.00 18.61 0.042 C ATOM 2383 C ALA 1 257 34.061 35.003 42.421 1.00 21.55 0.240 C ATOM 2384 O ALA 1 257 35.020 34.627 41.740 1.00 25.00 -0.271 OA ATOM 2385 N GLY 1 258 33.135 34.184 42.885 1.00 22.50 -0.351 N ATOM 2386 HN GLY 1 258 32.414 34.576 43.456 1.00 0.00 0.163 HD ATOM 2387 CA GLY 1 258 33.133 32.764 42.597 1.00 22.15 0.225 C ATOM 2388 C GLY 1 258 32.472 32.446 41.258 1.00 23.50 0.236 C ATOM 2389 O GLY 1 258 31.893 33.309 40.582 1.00 20.61 -0.272 OA ATOM 2390 N GLN 1 259 32.535 31.170 40.914 1.00 23.05 -0.346 N ATOM 2391 HN GLN 1 259 32.964 30.553 41.574 1.00 0.00 0.163 HD ATOM 2392 CA GLN 1 259 32.025 30.644 39.661 1.00 27.34 0.177 C ATOM 2393 CB GLN 1 259 32.978 30.757 38.526 1.00 25.12 0.044 C ATOM 2394 CG GLN 1 259 33.132 32.081 37.892 1.00 31.70 0.105 C ATOM 2395 CD GLN 1 259 33.984 31.903 36.666 1.00 31.42 0.215 C ATOM 2396 OE1 GLN 1 259 33.585 31.180 35.747 1.00 32.74 -0.274 OA ATOM 2397 NE2 GLN 1 259 35.141 32.532 36.637 1.00 26.71 -0.370 N ATOM 2398 1HE2 GLN 1 259 35.736 32.438 35.839 1.00 0.00 0.159 HD ATOM 2399 2HE2 GLN 1 259 35.416 33.099 37.413 1.00 0.00 0.159 HD ATOM 2400 C GLN 1 259 31.831 29.155 39.826 1.00 30.60 0.241 C ATOM 2401 O GLN 1 259 32.700 28.517 40.433 1.00 28.26 -0.271 OA ATOM 2402 N LYS 1 260 30.751 28.623 39.266 1.00 34.54 -0.346 N ATOM 2403 HN LYS 1 260 30.088 29.230 38.827 1.00 0.00 0.163 HD ATOM 2404 CA LYS 1 260 30.519 27.195 39.280 1.00 35.19 0.176 C ATOM 2405 CB LYS 1 260 29.302 26.942 40.191 1.00 36.28 0.035 C ATOM 2406 CG LYS 1 260 29.729 26.918 41.663 1.00 39.41 0.004 C ATOM 2407 CD LYS 1 260 28.733 26.314 42.652 1.00 46.05 0.027 C ATOM 2408 CE LYS 1 260 29.523 25.504 43.704 1.00 50.79 0.229 C ATOM 2409 NZ LYS 1 260 28.715 25.080 44.890 1.00 52.02 -0.079 N ATOM 2410 HZ1 LYS 1 260 29.318 24.543 45.546 1.00 0.00 0.274 HD ATOM 2411 HZ2 LYS 1 260 28.340 25.921 45.373 1.00 0.00 0.274 HD ATOM 2412 HZ3 LYS 1 260 27.925 24.481 44.575 1.00 0.00 0.274 HD ATOM 2413 C LYS 1 260 30.352 26.650 37.852 1.00 36.91 0.240 C ATOM 2414 O LYS 1 260 29.473 25.830 37.558 1.00 39.52 -0.271 OA ATOM 2415 N GLY 1 261 31.209 27.127 36.945 1.00 32.54 -0.351 N ATOM 2416 HN GLY 1 261 31.813 27.872 37.229 1.00 0.00 0.163 HD ATOM 2417 CA GLY 1 261 31.289 26.610 35.591 1.00 34.00 0.225 C ATOM 2418 C GLY 1 261 30.231 26.998 34.573 1.00 36.70 0.236 C ATOM 2419 O GLY 1 261 30.602 27.163 33.401 1.00 40.47 -0.272 OA ATOM 2420 N THR 1 262 28.948 27.136 34.918 1.00 35.32 -0.344 N ATOM 2421 HN THR 1 262 28.696 27.044 35.881 1.00 0.00 0.163 HD ATOM 2422 CA THR 1 262 27.914 27.417 33.918 1.00 37.87 0.205 C ATOM 2423 CB THR 1 262 26.532 27.558 34.604 1.00 38.02 0.146 C ATOM 2424 OG1 THR 1 262 26.663 28.281 35.845 1.00 44.11 -0.393 OA ATOM 2425 HG1 THR 1 262 25.794 28.338 36.220 1.00 0.00 0.210 HD ATOM 2426 CG2 THR 1 262 25.929 26.182 34.796 1.00 34.51 0.042 C ATOM 2427 C THR 1 262 28.166 28.656 33.046 1.00 36.15 0.243 C ATOM 2428 O THR 1 262 27.881 28.601 31.849 1.00 36.72 -0.271 OA ATOM 2429 N GLY 1 263 28.748 29.723 33.591 1.00 34.30 -0.350 N ATOM 2430 HN GLY 1 263 28.960 29.686 34.567 1.00 0.00 0.163 HD ATOM 2431 CA GLY 1 263 29.076 30.913 32.826 1.00 27.54 0.225 C ATOM 2432 C GLY 1 263 30.237 30.705 31.862 1.00 26.98 0.236 C ATOM 2433 O GLY 1 263 30.203 31.207 30.729 1.00 32.20 -0.272 OA ATOM 2434 N LYS 1 264 31.270 29.972 32.246 1.00 23.59 -0.346 N ATOM 2435 HN LYS 1 264 31.266 29.552 33.154 1.00 0.00 0.163 HD ATOM 2436 CA LYS 1 264 32.404 29.773 31.365 1.00 22.05 0.176 C ATOM 2437 CB LYS 1 264 33.625 29.209 32.132 1.00 27.92 0.035 C ATOM 2438 CG LYS 1 264 33.832 27.729 32.404 1.00 30.18 0.004 C ATOM 2439 CD LYS 1 264 35.031 27.578 33.338 1.00 35.44 0.027 C ATOM 2440 CE LYS 1 264 35.195 26.127 33.803 1.00 38.76 0.229 C ATOM 2441 NZ LYS 1 264 36.183 25.976 34.917 1.00 43.40 -0.079 N ATOM 2442 HZ1 LYS 1 264 36.250 24.974 35.187 1.00 0.00 0.274 HD ATOM 2443 HZ2 LYS 1 264 37.115 26.313 34.602 1.00 0.00 0.274 HD ATOM 2444 HZ3 LYS 1 264 35.870 26.536 35.736 1.00 0.00 0.274 HD ATOM 2445 C LYS 1 264 31.992 28.819 30.259 1.00 21.74 0.241 C ATOM 2446 O LYS 1 264 32.413 29.028 29.125 1.00 17.35 -0.271 OA ATOM 2447 N TRP 1 265 31.161 27.816 30.522 1.00 23.94 -0.346 N ATOM 2448 HN TRP 1 265 30.857 27.687 31.466 1.00 0.00 0.163 HD ATOM 2449 CA TRP 1 265 30.688 26.910 29.477 1.00 25.49 0.181 C ATOM 2450 CB TRP 1 265 29.712 25.871 30.045 1.00 28.15 0.075 C ATOM 2451 CG TRP 1 265 30.259 24.920 31.071 1.00 33.61 -0.028 A ATOM 2452 CD2 TRP 1 265 29.476 24.192 32.057 1.00 36.07 -0.002 A ATOM 2453 CE2 TRP 1 265 30.406 23.501 32.903 1.00 37.17 0.042 A ATOM 2454 CE3 TRP 1 265 28.076 24.051 32.339 1.00 38.81 0.014 C ATOM 2455 CD1 TRP 1 265 31.574 24.640 31.326 1.00 33.42 0.096 A ATOM 2456 NE1 TRP 1 265 31.656 23.803 32.409 1.00 33.66 -0.365 N ATOM 2457 HE1 TRP 1 265 32.518 23.486 32.752 1.00 0.00 0.165 HD ATOM 2458 CZ2 TRP 1 265 29.980 22.676 33.994 1.00 40.21 0.030 A ATOM 2459 CZ3 TRP 1 265 27.666 23.239 33.411 1.00 38.35 0.001 A ATOM 2460 CH2 TRP 1 265 28.616 22.563 34.229 1.00 38.79 0.002 A ATOM 2461 C TRP 1 265 29.991 27.688 28.348 1.00 24.59 0.241 C ATOM 2462 O TRP 1 265 30.240 27.377 27.171 1.00 25.09 -0.271 OA ATOM 2463 N THR 1 266 29.203 28.718 28.643 1.00 20.81 -0.344 N ATOM 2464 HN THR 1 266 29.047 28.932 29.607 1.00 0.00 0.163 HD ATOM 2465 CA THR 1 266 28.568 29.533 27.605 1.00 24.09 0.205 C ATOM 2466 CB THR 1 266 27.709 30.634 28.278 1.00 21.16 0.146 C ATOM 2467 OG1 THR 1 266 26.906 30.050 29.315 1.00 22.15 -0.393 OA ATOM 2468 HG1 THR 1 266 26.400 30.755 29.697 1.00 0.00 0.210 HD ATOM 2469 CG2 THR 1 266 26.784 31.286 27.264 1.00 18.76 0.042 C ATOM 2470 C THR 1 266 29.636 30.164 26.692 1.00 24.67 0.243 C ATOM 2471 O THR 1 266 29.609 30.044 25.450 1.00 27.01 -0.271 OA ATOM 2472 N ALA 1 267 30.628 30.742 27.368 1.00 24.27 -0.346 N ATOM 2473 HN ALA 1 267 30.609 30.712 28.367 1.00 0.00 0.163 HD ATOM 2474 CA ALA 1 267 31.721 31.405 26.689 1.00 23.49 0.172 C ATOM 2475 CB ALA 1 267 32.607 32.047 27.752 1.00 19.46 0.042 C ATOM 2476 C ALA 1 267 32.462 30.375 25.836 1.00 21.84 0.240 C ATOM 2477 O ALA 1 267 32.657 30.646 24.648 1.00 26.85 -0.271 OA ATOM 2478 N ILE 1 268 32.759 29.180 26.352 1.00 19.79 -0.346 N ATOM 2479 HN ILE 1 268 32.463 28.995 27.289 1.00 0.00 0.163 HD ATOM 2480 CA ILE 1 268 33.491 28.151 25.601 1.00 20.26 0.180 C ATOM 2481 CB ILE 1 268 33.852 26.934 26.536 1.00 16.21 0.013 C ATOM 2482 CG2 ILE 1 268 34.447 25.775 25.730 1.00 12.53 0.012 C ATOM 2483 CG1 ILE 1 268 34.881 27.399 27.591 1.00 13.43 0.002 C ATOM 2484 CD1 ILE 1 268 35.293 26.279 28.547 1.00 0.00 0.005 C ATOM 2485 C ILE 1 268 32.643 27.705 24.403 1.00 21.84 0.241 C ATOM 2486 O ILE 1 268 33.184 27.627 23.298 1.00 22.65 -0.271 OA ATOM 2487 N SER 1 269 31.339 27.516 24.563 1.00 23.29 -0.344 N ATOM 2488 HN SER 1 269 30.959 27.656 25.477 1.00 0.00 0.163 HD ATOM 2489 CA SER 1 269 30.463 27.119 23.468 1.00 25.36 0.200 C ATOM 2490 CB SER 1 269 29.050 26.989 23.955 1.00 27.48 0.199 C ATOM 2491 OG SER 1 269 29.070 26.024 24.980 1.00 38.24 -0.398 OA ATOM 2492 HG SER 1 269 28.179 25.938 25.291 1.00 0.00 0.209 HD ATOM 2493 C SER 1 269 30.487 28.141 22.346 1.00 24.99 0.243 C ATOM 2494 O SER 1 269 30.530 27.733 21.184 1.00 27.14 -0.271 OA ATOM 2495 N ALA 1 270 30.512 29.431 22.683 1.00 20.74 -0.346 N ATOM 2496 HN ALA 1 270 30.512 29.663 23.656 1.00 0.00 0.163 HD ATOM 2497 CA ALA 1 270 30.539 30.492 21.685 1.00 21.65 0.172 C ATOM 2498 CB ALA 1 270 30.365 31.835 22.376 1.00 24.23 0.042 C ATOM 2499 C ALA 1 270 31.864 30.447 20.918 1.00 20.59 0.240 C ATOM 2500 O ALA 1 270 31.867 30.565 19.684 1.00 15.26 -0.271 OA ATOM 2501 N LEU 1 271 32.964 30.200 21.629 1.00 20.86 -0.346 N ATOM 2502 HN LEU 1 271 32.893 30.125 22.624 1.00 0.00 0.163 HD ATOM 2503 CA LEU 1 271 34.268 30.036 20.994 1.00 20.65 0.177 C ATOM 2504 CB LEU 1 271 35.382 29.857 22.038 1.00 16.29 0.038 C ATOM 2505 CG LEU 1 271 36.284 31.052 22.472 1.00 18.27 -0.020 C ATOM 2506 CD1 LEU 1 271 36.133 32.251 21.567 1.00 12.44 0.009 C ATOM 2507 CD2 LEU 1 271 35.899 31.468 23.866 1.00 16.84 0.009 C ATOM 2508 C LEU 1 271 34.257 28.817 20.064 1.00 22.71 0.241 C ATOM 2509 O LEU 1 271 34.594 28.960 18.885 1.00 26.96 -0.271 OA ATOM 2510 N GLU 1 272 33.779 27.669 20.528 1.00 21.97 -0.346 N ATOM 2511 HN GLU 1 272 33.463 27.659 21.477 1.00 0.00 0.163 HD ATOM 2512 CA GLU 1 272 33.700 26.457 19.727 1.00 25.68 0.177 C ATOM 2513 CB GLU 1 272 33.156 25.307 20.532 1.00 29.16 0.045 C ATOM 2514 CG GLU 1 272 33.997 24.789 21.665 1.00 34.63 0.116 C ATOM 2515 CD GLU 1 272 33.318 23.586 22.281 1.00 38.36 0.172 C ATOM 2516 OE1 GLU 1 272 32.334 23.773 23.032 1.00 42.60 -0.648 OA ATOM 2517 OE2 GLU 1 272 33.750 22.449 21.991 1.00 42.76 -0.648 OA ATOM 2518 C GLU 1 272 32.824 26.551 18.479 1.00 28.00 0.241 C ATOM 2519 O GLU 1 272 33.087 25.865 17.488 1.00 28.06 -0.271 OA ATOM 2520 N TYR 1 273 31.754 27.340 18.545 1.00 28.92 -0.346 N ATOM 2521 HN TYR 1 273 31.578 27.848 19.388 1.00 0.00 0.163 HD ATOM 2522 CA TYR 1 273 30.846 27.473 17.419 1.00 26.95 0.180 C ATOM 2523 CB TYR 1 273 29.410 27.178 17.919 1.00 27.77 0.073 C ATOM 2524 CG TYR 1 273 29.265 25.750 18.428 1.00 31.45 -0.056 A ATOM 2525 CD1 TYR 1 273 29.880 24.666 17.761 1.00 31.98 0.010 A ATOM 2526 CE1 TYR 1 273 29.908 23.392 18.327 1.00 35.47 0.037 A ATOM 2527 CD2 TYR 1 273 28.667 25.508 19.681 1.00 35.78 0.010 A ATOM 2528 CE2 TYR 1 273 28.691 24.231 20.255 1.00 36.39 0.037 A ATOM 2529 CZ TYR 1 273 29.315 23.180 19.573 1.00 36.23 0.065 A ATOM 2530 OH TYR 1 273 29.365 21.918 20.141 1.00 42.38 -0.361 OA ATOM 2531 HH TYR 1 273 28.923 21.931 20.980 1.00 0.00 0.217 HD ATOM 2532 C TYR 1 273 30.928 28.810 16.707 1.00 21.76 0.241 C ATOM 2533 O TYR 1 273 30.062 29.109 15.885 1.00 29.29 -0.271 OA ATOM 2534 N GLY 1 274 31.912 29.623 17.058 1.00 18.13 -0.351 N ATOM 2535 HN GLY 1 274 32.472 29.380 17.850 1.00 0.00 0.163 HD ATOM 2536 CA GLY 1 274 32.190 30.844 16.326 1.00 14.07 0.225 C ATOM 2537 C GLY 1 274 31.131 31.904 16.379 1.00 16.76 0.236 C ATOM 2538 O GLY 1 274 30.738 32.507 15.378 1.00 22.28 -0.272 OA ATOM 2539 N VAL 1 275 30.706 32.204 17.580 1.00 18.52 -0.346 N ATOM 2540 HN VAL 1 275 31.124 31.764 18.375 1.00 0.00 0.163 HD ATOM 2541 CA VAL 1 275 29.629 33.174 17.775 1.00 17.40 0.180 C ATOM 2542 CB VAL 1 275 28.456 32.536 18.544 1.00 16.78 0.009 C ATOM 2543 CG1 VAL 1 275 27.257 33.436 18.391 1.00 17.56 0.012 C ATOM 2544 CG2 VAL 1 275 28.177 31.132 18.068 1.00 11.23 0.012 C ATOM 2545 C VAL 1 275 30.244 34.291 18.613 1.00 14.13 0.243 C ATOM 2546 O VAL 1 275 30.737 33.973 19.694 1.00 13.99 -0.271 OA ATOM 2547 N PRO 1 276 30.264 35.583 18.230 1.00 17.39 -0.337 N ATOM 2548 CD PRO 1 276 29.697 36.148 16.983 1.00 17.04 0.127 C ATOM 2549 CA PRO 1 276 30.916 36.656 19.012 1.00 11.74 0.179 C ATOM 2550 CB PRO 1 276 31.028 37.791 18.003 1.00 5.80 0.037 C ATOM 2551 CG PRO 1 276 29.748 37.624 17.256 1.00 10.59 0.022 C ATOM 2552 C PRO 1 276 30.159 37.014 20.292 1.00 12.08 0.241 C ATOM 2553 O PRO 1 276 29.583 38.101 20.358 1.00 20.04 -0.271 OA ATOM 2554 N VAL 1 277 30.109 36.157 21.311 1.00 11.53 -0.346 N ATOM 2555 HN VAL 1 277 30.600 35.291 21.220 1.00 0.00 0.163 HD ATOM 2556 CA VAL 1 277 29.372 36.408 22.567 1.00 10.57 0.180 C ATOM 2557 CB VAL 1 277 28.850 35.047 23.126 1.00 11.41 0.009 C ATOM 2558 CG1 VAL 1 277 28.044 35.179 24.413 1.00 9.86 0.012 C ATOM 2559 CG2 VAL 1 277 27.907 34.470 22.088 1.00 14.68 0.012 C ATOM 2560 C VAL 1 277 30.375 37.086 23.504 1.00 14.01 0.241 C ATOM 2561 O VAL 1 277 30.817 36.517 24.510 1.00 19.94 -0.271 OA ATOM 2562 N THR 1 278 30.705 38.325 23.191 1.00 14.06 -0.344 N ATOM 2563 HN THR 1 278 30.185 38.798 22.480 1.00 0.00 0.163 HD ATOM 2564 CA THR 1 278 31.796 39.003 23.854 1.00 15.29 0.205 C ATOM 2565 CB THR 1 278 32.207 40.244 23.033 1.00 16.66 0.146 C ATOM 2566 OG1 THR 1 278 31.145 41.211 23.046 1.00 16.34 -0.393 OA ATOM 2567 HG1 THR 1 278 31.443 41.950 22.532 1.00 0.00 0.210 HD ATOM 2568 CG2 THR 1 278 32.465 39.853 21.577 1.00 12.56 0.042 C ATOM 2569 C THR 1 278 31.510 39.418 25.288 1.00 17.17 0.243 C ATOM 2570 O THR 1 278 32.404 39.270 26.141 1.00 19.85 -0.271 OA ATOM 2571 N LEU 1 279 30.303 39.897 25.588 1.00 15.72 -0.346 N ATOM 2572 HN LEU 1 279 29.571 39.885 24.906 1.00 0.00 0.163 HD ATOM 2573 CA LEU 1 279 30.061 40.440 26.926 1.00 15.74 0.177 C ATOM 2574 CB LEU 1 279 28.705 41.154 26.971 1.00 12.74 0.038 C ATOM 2575 CG LEU 1 279 28.591 42.184 28.095 1.00 10.95 -0.020 C ATOM 2576 CD1 LEU 1 279 27.944 43.468 27.594 1.00 8.13 0.009 C ATOM 2577 CD2 LEU 1 279 27.818 41.545 29.232 1.00 9.48 0.009 C ATOM 2578 C LEU 1 279 30.125 39.347 27.977 1.00 13.89 0.241 C ATOM 2579 O LEU 1 279 30.827 39.547 28.962 1.00 16.92 -0.271 OA ATOM 2580 N ILE 1 280 29.529 38.179 27.760 1.00 14.73 -0.346 N ATOM 2581 HN ILE 1 280 29.000 38.081 26.917 1.00 0.00 0.163 HD ATOM 2582 CA ILE 1 280 29.622 37.053 28.699 1.00 17.49 0.180 C ATOM 2583 CB ILE 1 280 28.764 35.842 28.224 1.00 21.62 0.013 C ATOM 2584 CG2 ILE 1 280 28.983 34.556 29.055 1.00 13.34 0.012 C ATOM 2585 CG1 ILE 1 280 27.303 36.314 28.328 1.00 19.65 0.002 C ATOM 2586 CD1 ILE 1 280 26.304 35.240 27.896 1.00 0.00 0.005 C ATOM 2587 C ILE 1 280 31.087 36.642 28.790 1.00 17.04 0.241 C ATOM 2588 O ILE 1 280 31.550 36.383 29.906 1.00 18.78 -0.271 OA ATOM 2589 N GLY 1 281 31.806 36.692 27.662 1.00 10.51 -0.351 N ATOM 2590 HN GLY 1 281 31.345 36.905 26.801 1.00 0.00 0.163 HD ATOM 2591 CA GLY 1 281 33.232 36.444 27.672 1.00 16.87 0.225 C ATOM 2592 C GLY 1 281 33.941 37.305 28.714 1.00 18.04 0.236 C ATOM 2593 O GLY 1 281 34.553 36.816 29.679 1.00 17.26 -0.272 OA ATOM 2594 N GLU 1 282 33.716 38.606 28.578 1.00 17.76 -0.346 N ATOM 2595 HN GLU 1 282 33.133 38.908 27.824 1.00 0.00 0.163 HD ATOM 2596 CA GLU 1 282 34.290 39.588 29.488 1.00 13.18 0.177 C ATOM 2597 CB GLU 1 282 33.980 40.994 29.005 1.00 14.71 0.045 C ATOM 2598 CG GLU 1 282 34.733 41.357 27.732 1.00 21.17 0.116 C ATOM 2599 CD GLU 1 282 36.241 41.432 27.821 1.00 21.35 0.172 C ATOM 2600 OE1 GLU 1 282 36.828 41.343 28.925 1.00 24.82 -0.648 OA ATOM 2601 OE2 GLU 1 282 36.847 41.613 26.761 1.00 17.47 -0.648 OA ATOM 2602 C GLU 1 282 33.867 39.488 30.938 1.00 12.85 0.241 C ATOM 2603 O GLU 1 282 34.694 39.797 31.800 1.00 15.50 -0.271 OA ATOM 2604 N ALA 1 283 32.623 39.100 31.177 1.00 13.82 -0.346 N ATOM 2605 HN ALA 1 283 32.056 38.924 30.372 1.00 0.00 0.163 HD ATOM 2606 CA ALA 1 283 32.060 38.923 32.515 1.00 13.77 0.172 C ATOM 2607 CB ALA 1 283 30.577 38.607 32.412 1.00 13.43 0.042 C ATOM 2608 C ALA 1 283 32.787 37.780 33.213 1.00 14.83 0.240 C ATOM 2609 O ALA 1 283 33.322 37.986 34.310 1.00 13.64 -0.271 OA ATOM 2610 N VAL 1 284 32.913 36.636 32.515 1.00 12.37 -0.346 N ATOM 2611 HN VAL 1 284 32.509 36.582 31.602 1.00 0.00 0.163 HD ATOM 2612 CA VAL 1 284 33.621 35.468 33.047 1.00 11.27 0.180 C ATOM 2613 CB VAL 1 284 33.580 34.288 32.010 1.00 9.62 0.009 C ATOM 2614 CG1 VAL 1 284 34.203 33.029 32.571 1.00 8.47 0.012 C ATOM 2615 CG2 VAL 1 284 32.134 33.893 31.735 1.00 8.00 0.012 C ATOM 2616 C VAL 1 284 35.070 35.880 33.362 1.00 13.20 0.241 C ATOM 2617 O VAL 1 284 35.484 35.722 34.519 1.00 16.34 -0.271 OA ATOM 2618 N PHE 1 285 35.819 36.474 32.426 1.00 12.18 -0.346 N ATOM 2619 HN PHE 1 285 35.419 36.607 31.519 1.00 0.00 0.163 HD ATOM 2620 CA PHE 1 285 37.191 36.928 32.693 1.00 15.09 0.180 C ATOM 2621 CB PHE 1 285 37.886 37.505 31.416 1.00 11.93 0.073 C ATOM 2622 CG PHE 1 285 38.270 36.490 30.376 1.00 8.66 -0.056 A ATOM 2623 CD1 PHE 1 285 38.820 35.244 30.729 1.00 13.21 0.007 A ATOM 2624 CD2 PHE 1 285 38.149 36.798 29.018 1.00 11.88 0.007 A ATOM 2625 CE1 PHE 1 285 39.240 34.340 29.743 1.00 16.81 0.001 A ATOM 2626 CE2 PHE 1 285 38.570 35.892 28.036 1.00 14.44 0.001 A ATOM 2627 CZ PHE 1 285 39.118 34.662 28.391 1.00 12.94 0.000 A ATOM 2628 C PHE 1 285 37.224 38.007 33.779 1.00 16.85 0.241 C ATOM 2629 O PHE 1 285 38.155 37.999 34.592 1.00 16.77 -0.271 OA ATOM 2630 N ALA 1 286 36.236 38.889 33.875 1.00 15.76 -0.346 N ATOM 2631 HN ALA 1 286 35.500 38.879 33.198 1.00 0.00 0.163 HD ATOM 2632 CA ALA 1 286 36.214 39.866 34.952 1.00 14.02 0.172 C ATOM 2633 CB ALA 1 286 35.067 40.801 34.720 1.00 11.08 0.042 C ATOM 2634 C ALA 1 286 36.095 39.148 36.317 1.00 17.25 0.240 C ATOM 2635 O ALA 1 286 36.687 39.667 37.295 1.00 20.63 -0.271 OA ATOM 2636 N ARG 1 287 35.477 37.957 36.422 1.00 11.57 -0.346 N ATOM 2637 HN ARG 1 287 35.022 37.560 35.625 1.00 0.00 0.163 HD ATOM 2638 CA ARG 1 287 35.467 37.234 37.708 1.00 11.46 0.176 C ATOM 2639 CB ARG 1 287 34.398 36.119 37.734 1.00 13.02 0.036 C ATOM 2640 CG ARG 1 287 32.939 36.598 37.720 1.00 13.53 0.023 C ATOM 2641 CD ARG 1 287 31.974 35.476 38.034 1.00 15.00 0.138 C ATOM 2642 NE ARG 1 287 30.584 35.925 38.071 1.00 14.04 -0.227 N ATOM 2643 HE ARG 1 287 30.332 36.796 37.650 1.00 0.00 0.177 HD ATOM 2644 CZ ARG 1 287 29.564 35.270 38.631 1.00 14.40 0.665 C ATOM 2645 NH1 ARG 1 287 29.713 34.109 39.249 1.00 10.76 -0.235 N ATOM 2646 1HH1 ARG 1 287 28.921 33.653 39.655 1.00 0.00 0.174 HD ATOM 2647 2HH1 ARG 1 287 30.618 33.688 39.310 1.00 0.00 0.174 HD ATOM 2648 NH2 ARG 1 287 28.335 35.730 38.477 1.00 17.30 -0.235 N ATOM 2649 1HH2 ARG 1 287 27.564 35.247 38.892 1.00 0.00 0.174 HD ATOM 2650 2HH2 ARG 1 287 28.175 36.562 37.945 1.00 0.00 0.174 HD ATOM 2651 C ARG 1 287 36.842 36.619 38.003 1.00 13.04 0.241 C ATOM 2652 O ARG 1 287 37.387 36.767 39.107 1.00 12.72 -0.271 OA ATOM 2653 N CYS 1 288 37.457 36.032 36.976 1.00 10.87 -0.345 N ATOM 2654 HN CYS 1 288 36.971 35.987 36.103 1.00 0.00 0.163 HD ATOM 2655 CA CYS 1 288 38.799 35.463 37.090 1.00 13.89 0.185 C ATOM 2656 CB CYS 1 288 39.337 34.954 35.763 1.00 14.56 0.105 C ATOM 2657 SG CYS 1 288 38.289 33.609 35.164 1.00 19.71 -0.180 SA ATOM 2658 HG CYS 1 288 38.762 33.162 33.998 1.00 0.00 0.101 HD ATOM 2659 C CYS 1 288 39.763 36.520 37.577 1.00 16.12 0.241 C ATOM 2660 O CYS 1 288 40.540 36.225 38.489 1.00 22.24 -0.271 OA ATOM 2661 N LEU 1 289 39.658 37.738 37.030 1.00 16.46 -0.346 N ATOM 2662 HN LEU 1 289 38.985 37.866 36.302 1.00 0.00 0.163 HD ATOM 2663 CA LEU 1 289 40.467 38.895 37.430 1.00 14.39 0.177 C ATOM 2664 CB LEU 1 289 40.056 40.159 36.675 1.00 9.03 0.038 C ATOM 2665 CG LEU 1 289 41.145 41.148 36.224 1.00 10.35 -0.020 C ATOM 2666 CD1 LEU 1 289 40.445 42.457 35.905 1.00 7.84 0.009 C ATOM 2667 CD2 LEU 1 289 42.226 41.374 37.284 1.00 10.28 0.009 C ATOM 2668 C LEU 1 289 40.301 39.187 38.934 1.00 13.63 0.241 C ATOM 2669 O LEU 1 289 41.302 39.320 39.659 1.00 15.00 -0.271 OA ATOM 2670 N SER 1 290 39.058 39.237 39.402 1.00 10.11 -0.344 N ATOM 2671 HN SER 1 290 38.268 39.066 38.814 1.00 0.00 0.163 HD ATOM 2672 CA SER 1 290 38.859 39.548 40.799 1.00 14.39 0.200 C ATOM 2673 CB SER 1 290 37.374 39.732 41.103 1.00 7.15 0.199 C ATOM 2674 OG SER 1 290 36.595 38.568 41.008 1.00 12.79 -0.398 OA ATOM 2675 HG SER 1 290 35.705 38.818 41.218 1.00 0.00 0.209 HD ATOM 2676 C SER 1 290 39.441 38.447 41.669 1.00 14.25 0.243 C ATOM 2677 O SER 1 290 39.840 38.771 42.774 1.00 18.51 -0.271 OA ATOM 2678 N SER 1 291 39.537 37.186 41.222 1.00 17.51 -0.344 N ATOM 2679 HN SER 1 291 39.180 37.000 40.306 1.00 0.00 0.163 HD ATOM 2680 CA SER 1 291 40.132 36.097 42.009 1.00 21.29 0.200 C ATOM 2681 CB SER 1 291 40.001 34.764 41.271 1.00 21.88 0.199 C ATOM 2682 OG SER 1 291 38.634 34.595 40.928 1.00 34.04 -0.398 OA ATOM 2683 HG SER 1 291 38.568 33.766 40.472 1.00 0.00 0.209 HD ATOM 2684 C SER 1 291 41.600 36.320 42.323 1.00 20.67 0.243 C ATOM 2685 O SER 1 291 42.102 35.849 43.345 1.00 27.19 -0.271 OA ATOM 2686 N LEU 1 292 42.249 37.096 41.471 1.00 20.11 -0.346 N ATOM 2687 HN LEU 1 292 41.730 37.480 40.709 1.00 0.00 0.163 HD ATOM 2688 CA LEU 1 292 43.657 37.430 41.561 1.00 17.40 0.177 C ATOM 2689 CB LEU 1 292 44.122 37.722 40.125 1.00 15.93 0.038 C ATOM 2690 CG LEU 1 292 44.795 36.604 39.324 1.00 10.76 -0.020 C ATOM 2691 CD1 LEU 1 292 44.265 35.247 39.671 1.00 10.97 0.009 C ATOM 2692 CD2 LEU 1 292 44.569 36.912 37.878 1.00 10.57 0.009 C ATOM 2693 C LEU 1 292 43.896 38.606 42.505 1.00 19.38 0.241 C ATOM 2694 O LEU 1 292 44.751 39.472 42.272 1.00 22.28 -0.271 OA ATOM 2695 N LYS 1 293 43.185 38.567 43.621 1.00 19.37 -0.346 N ATOM 2696 HN LYS 1 293 42.642 37.736 43.745 1.00 0.00 0.163 HD ATOM 2697 CA LYS 1 293 43.148 39.605 44.625 1.00 21.12 0.176 C ATOM 2698 CB LYS 1 293 42.221 39.137 45.755 1.00 24.22 0.035 C ATOM 2699 CG LYS 1 293 42.087 39.989 47.018 1.00 20.94 0.004 C ATOM 2700 CD LYS 1 293 41.536 41.373 46.816 1.00 19.06 0.027 C ATOM 2701 CE LYS 1 293 41.594 42.079 48.153 1.00 18.42 0.229 C ATOM 2702 NZ LYS 1 293 41.022 43.455 48.078 1.00 16.96 -0.079 N ATOM 2703 HZ1 LYS 1 293 41.080 43.906 49.013 1.00 0.00 0.274 HD ATOM 2704 HZ2 LYS 1 293 41.560 44.017 47.388 1.00 0.00 0.274 HD ATOM 2705 HZ3 LYS 1 293 40.027 43.401 47.780 1.00 0.00 0.274 HD ATOM 2706 C LYS 1 293 44.519 39.968 45.161 1.00 24.17 0.241 C ATOM 2707 O LYS 1 293 44.818 41.170 45.232 1.00 27.45 -0.271 OA ATOM 2708 N ASP 1 294 45.372 39.007 45.502 1.00 26.50 -0.346 N ATOM 2709 HN ASP 1 294 45.131 38.042 45.397 1.00 0.00 0.163 HD ATOM 2710 CA ASP 1 294 46.684 39.375 46.039 1.00 33.25 0.186 C ATOM 2711 CB ASP 1 294 47.400 38.117 46.550 1.00 37.08 0.147 C ATOM 2712 CG ASP 1 294 46.715 37.522 47.775 1.00 43.64 0.175 C ATOM 2713 OD1 ASP 1 294 46.798 38.119 48.879 1.00 44.34 -0.648 OA ATOM 2714 OD2 ASP 1 294 46.089 36.448 47.625 1.00 46.08 -0.648 OA ATOM 2715 C ASP 1 294 47.574 40.119 45.034 1.00 33.39 0.241 C ATOM 2716 O ASP 1 294 48.274 41.088 45.373 1.00 35.18 -0.271 OA ATOM 2717 N GLU 1 295 47.503 39.700 43.785 1.00 30.60 -0.346 N ATOM 2718 HN GLU 1 295 46.914 38.919 43.575 1.00 0.00 0.163 HD ATOM 2719 CA GLU 1 295 48.249 40.339 42.730 1.00 30.18 0.177 C ATOM 2720 CB GLU 1 295 48.064 39.643 41.416 1.00 32.53 0.045 C ATOM 2721 CG GLU 1 295 49.180 38.679 41.154 1.00 36.36 0.116 C ATOM 2722 CD GLU 1 295 48.918 37.935 39.879 1.00 35.74 0.172 C ATOM 2723 OE1 GLU 1 295 49.288 38.445 38.815 1.00 32.13 -0.648 OA ATOM 2724 OE2 GLU 1 295 48.332 36.840 39.948 1.00 43.36 -0.648 OA ATOM 2725 C GLU 1 295 47.793 41.762 42.555 1.00 27.47 0.241 C ATOM 2726 O GLU 1 295 48.652 42.636 42.450 1.00 31.68 -0.271 OA ATOM 2727 N ARG 1 296 46.492 41.984 42.589 1.00 21.24 -0.346 N ATOM 2728 HN ARG 1 296 45.866 41.220 42.746 1.00 0.00 0.163 HD ATOM 2729 CA ARG 1 296 45.964 43.321 42.401 1.00 25.93 0.176 C ATOM 2730 CB ARG 1 296 44.449 43.238 42.299 1.00 25.18 0.036 C ATOM 2731 CG ARG 1 296 44.051 42.597 40.977 1.00 21.92 0.023 C ATOM 2732 CD ARG 1 296 42.570 42.683 40.743 1.00 18.42 0.138 C ATOM 2733 NE ARG 1 296 41.742 41.872 41.642 1.00 21.84 -0.227 N ATOM 2734 HE ARG 1 296 41.662 40.887 41.490 1.00 0.00 0.177 HD ATOM 2735 CZ ARG 1 296 41.052 42.328 42.689 1.00 17.42 0.665 C ATOM 2736 NH1 ARG 1 296 41.069 43.596 43.041 1.00 14.91 -0.235 N ATOM 2737 1HH1 ARG 1 296 40.539 43.903 43.832 1.00 0.00 0.174 HD ATOM 2738 2HH1 ARG 1 296 41.612 44.253 42.518 1.00 0.00 0.174 HD ATOM 2739 NH2 ARG 1 296 40.245 41.521 43.343 1.00 19.79 -0.235 N ATOM 2740 1HH2 ARG 1 296 39.727 41.860 44.128 1.00 0.00 0.174 HD ATOM 2741 2HH2 ARG 1 296 40.150 40.568 43.055 1.00 0.00 0.174 HD ATOM 2742 C ARG 1 296 46.387 44.280 43.506 1.00 26.80 0.241 C ATOM 2743 O ARG 1 296 46.700 45.430 43.201 1.00 28.59 -0.271 OA ATOM 2744 N ILE 1 297 46.479 43.827 44.763 1.00 27.98 -0.346 N ATOM 2745 HN ILE 1 297 46.180 42.888 44.932 1.00 0.00 0.163 HD ATOM 2746 CA ILE 1 297 46.993 44.645 45.878 1.00 27.45 0.180 C ATOM 2747 CB ILE 1 297 47.036 43.789 47.213 1.00 26.96 0.013 C ATOM 2748 CG2 ILE 1 297 47.757 44.572 48.321 1.00 28.15 0.012 C ATOM 2749 CG1 ILE 1 297 45.615 43.377 47.628 1.00 23.96 0.002 C ATOM 2750 CD1 ILE 1 297 45.593 42.547 48.912 1.00 0.00 0.005 C ATOM 2751 C ILE 1 297 48.428 45.110 45.502 1.00 28.00 0.241 C ATOM 2752 O ILE 1 297 48.755 46.308 45.563 1.00 25.81 -0.271 OA ATOM 2753 N GLN 1 298 49.243 44.147 45.055 1.00 25.80 -0.346 N ATOM 2754 HN GLN 1 298 48.862 43.226 44.979 1.00 0.00 0.163 HD ATOM 2755 CA GLN 1 298 50.625 44.388 44.687 1.00 29.04 0.177 C ATOM 2756 CB GLN 1 298 51.351 43.054 44.455 1.00 33.93 0.044 C ATOM 2757 CG GLN 1 298 51.395 42.053 45.633 1.00 42.74 0.105 C ATOM 2758 CD GLN 1 298 51.983 42.540 46.964 1.00 44.82 0.215 C ATOM 2759 OE1 GLN 1 298 53.011 43.225 47.020 1.00 49.86 -0.274 OA ATOM 2760 NE2 GLN 1 298 51.369 42.170 48.081 1.00 41.62 -0.370 N ATOM 2761 1HE2 GLN 1 298 51.726 42.470 48.965 1.00 0.00 0.159 HD ATOM 2762 2HE2 GLN 1 298 50.553 41.594 48.030 1.00 0.00 0.159 HD ATOM 2763 C GLN 1 298 50.703 45.255 43.443 1.00 27.95 0.241 C ATOM 2764 O GLN 1 298 51.511 46.184 43.393 1.00 34.83 -0.271 OA ATOM 2765 N ALA 1 299 49.806 45.086 42.493 1.00 25.33 -0.346 N ATOM 2766 HN ALA 1 299 49.113 44.377 42.625 1.00 0.00 0.163 HD ATOM 2767 CA ALA 1 299 49.798 45.890 41.278 1.00 25.63 0.172 C ATOM 2768 CB ALA 1 299 48.816 45.306 40.280 1.00 21.75 0.042 C ATOM 2769 C ALA 1 299 49.412 47.333 41.590 1.00 28.32 0.240 C ATOM 2770 O ALA 1 299 50.031 48.240 41.010 1.00 28.57 -0.271 OA ATOM 2771 N SER 1 300 48.485 47.572 42.529 1.00 29.62 -0.344 N ATOM 2772 HN SER 1 300 48.098 46.781 43.002 1.00 0.00 0.163 HD ATOM 2773 CA SER 1 300 48.033 48.917 42.875 1.00 28.89 0.200 C ATOM 2774 CB SER 1 300 46.841 48.832 43.842 1.00 25.32 0.199 C ATOM 2775 OG SER 1 300 47.047 48.349 45.156 1.00 28.28 -0.398 OA ATOM 2776 HG SER 1 300 46.205 48.373 45.590 1.00 0.00 0.209 HD ATOM 2777 C SER 1 300 49.138 49.770 43.485 1.00 30.60 0.243 C ATOM 2778 O SER 1 300 49.097 51.002 43.436 1.00 31.04 -0.271 OA ATOM 2779 N LYS 1 301 50.104 49.071 44.063 1.00 32.37 -0.346 N ATOM 2780 HN LYS 1 301 50.012 48.075 44.075 1.00 0.00 0.163 HD ATOM 2781 CA LYS 1 301 51.272 49.698 44.669 1.00 37.44 0.176 C ATOM 2782 CB LYS 1 301 51.941 48.682 45.605 1.00 35.56 0.035 C ATOM 2783 CG LYS 1 301 51.096 48.411 46.841 1.00 37.35 0.004 C ATOM 2784 CD LYS 1 301 51.414 47.102 47.532 1.00 37.48 0.027 C ATOM 2785 CE LYS 1 301 52.854 46.959 47.976 1.00 40.74 0.229 C ATOM 2786 NZ LYS 1 301 53.026 45.708 48.767 1.00 44.51 -0.079 N ATOM 2787 HZ1 LYS 1 301 54.018 45.621 49.066 1.00 0.00 0.274 HD ATOM 2788 HZ2 LYS 1 301 52.413 45.741 49.606 1.00 0.00 0.274 HD ATOM 2789 HZ3 LYS 1 301 52.767 44.889 48.181 1.00 0.00 0.274 HD ATOM 2790 C LYS 1 301 52.260 50.183 43.607 1.00 36.93 0.241 C ATOM 2791 O LYS 1 301 52.943 51.188 43.807 1.00 33.46 -0.271 OA ATOM 2792 N LYS 1 302 52.289 49.485 42.479 1.00 36.79 -0.346 N ATOM 2793 HN LYS 1 302 51.598 48.773 42.355 1.00 0.00 0.163 HD ATOM 2794 CA LYS 1 302 53.271 49.720 41.445 1.00 35.80 0.176 C ATOM 2795 CB LYS 1 302 53.816 48.337 41.095 1.00 38.01 0.035 C ATOM 2796 CG LYS 1 302 54.896 48.269 40.037 1.00 42.10 0.004 C ATOM 2797 CD LYS 1 302 56.190 47.756 40.634 1.00 43.01 0.027 C ATOM 2798 CE LYS 1 302 57.275 47.907 39.590 1.00 44.98 0.229 C ATOM 2799 NZ LYS 1 302 58.572 47.394 40.104 1.00 49.66 -0.079 N ATOM 2800 HZ1 LYS 1 302 59.303 47.506 39.373 1.00 0.00 0.274 HD ATOM 2801 HZ2 LYS 1 302 58.845 47.930 40.953 1.00 0.00 0.274 HD ATOM 2802 HZ3 LYS 1 302 58.475 46.387 40.346 1.00 0.00 0.274 HD ATOM 2803 C LYS 1 302 52.729 50.481 40.233 1.00 35.18 0.241 C ATOM 2804 O LYS 1 302 53.275 51.500 39.828 1.00 36.18 -0.271 OA ATOM 2805 N LEU 1 303 51.668 49.996 39.615 1.00 37.48 -0.346 N ATOM 2806 HN LEU 1 303 51.235 49.182 40.000 1.00 0.00 0.163 HD ATOM 2807 CA LEU 1 303 51.086 50.575 38.402 1.00 32.57 0.177 C ATOM 2808 CB LEU 1 303 50.151 49.535 37.786 1.00 30.44 0.038 C ATOM 2809 CG LEU 1 303 50.779 48.418 36.942 1.00 26.13 -0.020 C ATOM 2810 CD1 LEU 1 303 51.876 47.683 37.641 1.00 27.58 0.009 C ATOM 2811 CD2 LEU 1 303 49.710 47.399 36.695 1.00 26.91 0.009 C ATOM 2812 C LEU 1 303 50.352 51.884 38.669 1.00 32.83 0.241 C ATOM 2813 O LEU 1 303 49.669 52.054 39.687 1.00 31.24 -0.271 OA ATOM 2814 N LYS 1 304 50.482 52.793 37.717 1.00 32.56 -0.346 N ATOM 2815 HN LYS 1 304 50.957 52.555 36.870 1.00 0.00 0.163 HD ATOM 2816 CA LYS 1 304 49.940 54.136 37.891 1.00 31.68 0.176 C ATOM 2817 CB LYS 1 304 51.025 55.165 37.541 1.00 35.23 0.035 C ATOM 2818 CG LYS 1 304 52.270 55.064 38.401 1.00 38.61 0.004 C ATOM 2819 CD LYS 1 304 51.971 55.345 39.862 1.00 40.49 0.027 C ATOM 2820 CE LYS 1 304 53.234 55.148 40.680 1.00 44.51 0.229 C ATOM 2821 NZ LYS 1 304 53.005 55.351 42.138 1.00 41.51 -0.079 N ATOM 2822 HZ1 LYS 1 304 53.897 55.205 42.653 1.00 0.00 0.274 HD ATOM 2823 HZ2 LYS 1 304 52.663 56.319 42.304 1.00 0.00 0.274 HD ATOM 2824 HZ3 LYS 1 304 52.295 54.670 42.475 1.00 0.00 0.274 HD ATOM 2825 C LYS 1 304 48.718 54.355 37.024 1.00 28.14 0.240 C ATOM 2826 O LYS 1 304 48.640 53.813 35.928 1.00 25.62 -0.271 OA ATOM 2827 N GLY 1 305 47.796 55.139 37.513 1.00 27.91 -0.351 N ATOM 2828 HN GLY 1 305 47.939 55.518 38.427 1.00 0.00 0.163 HD ATOM 2829 CA GLY 1 305 46.595 55.467 36.780 1.00 32.91 0.225 C ATOM 2830 C GLY 1 305 46.669 56.852 36.149 1.00 33.43 0.238 C ATOM 2831 O GLY 1 305 47.759 57.448 36.161 1.00 37.79 -0.272 OA ATOM 2832 N PRO 1 306 45.555 57.380 35.600 1.00 31.33 -0.337 N ATOM 2833 CD PRO 1 306 44.234 56.719 35.507 1.00 31.28 0.127 C ATOM 2834 CA PRO 1 306 45.458 58.730 35.011 1.00 35.12 0.179 C ATOM 2835 CB PRO 1 306 44.110 58.708 34.305 1.00 32.97 0.037 C ATOM 2836 CG PRO 1 306 43.306 57.877 35.248 1.00 30.72 0.022 C ATOM 2837 C PRO 1 306 45.602 59.929 35.953 1.00 38.68 0.241 C ATOM 2838 O PRO 1 306 45.481 59.778 37.182 1.00 40.37 -0.271 OA ATOM 2839 N GLN 1 307 45.824 61.121 35.382 1.00 41.74 -0.346 N ATOM 2840 HN GLN 1 307 45.919 61.160 34.387 1.00 0.00 0.163 HD ATOM 2841 CA GLN 1 307 45.929 62.357 36.177 1.00 49.00 0.177 C ATOM 2842 CB GLN 1 307 46.278 63.597 35.297 1.00 52.33 0.044 C ATOM 2843 CG GLN 1 307 46.600 64.916 36.050 1.00 58.72 0.105 C ATOM 2844 CD GLN 1 307 46.505 66.231 35.247 1.00 64.10 0.215 C ATOM 2845 OE1 GLN 1 307 46.343 66.247 34.022 1.00 66.26 -0.274 OA ATOM 2846 NE2 GLN 1 307 46.611 67.385 35.892 1.00 62.60 -0.370 N ATOM 2847 1HE2 GLN 1 307 46.551 68.244 35.384 1.00 0.00 0.159 HD ATOM 2848 2HE2 GLN 1 307 46.750 67.388 36.882 1.00 0.00 0.159 HD ATOM 2849 C GLN 1 307 44.533 62.522 36.786 1.00 50.13 0.241 C ATOM 2850 O GLN 1 307 43.517 62.354 36.096 1.00 50.70 -0.271 OA ATOM 2851 N ASN 1 308 44.496 62.783 38.085 1.00 52.08 -0.346 N ATOM 2852 HN ASN 1 308 45.355 62.893 38.585 1.00 0.00 0.163 HD ATOM 2853 CA ASN 1 308 43.220 62.912 38.793 1.00 55.63 0.185 C ATOM 2854 CB ASN 1 308 43.503 62.793 40.300 1.00 58.42 0.137 C ATOM 2855 CG ASN 1 308 42.296 62.648 41.206 1.00 61.81 0.217 C ATOM 2856 OD1 ASN 1 308 41.237 62.160 40.819 1.00 63.09 -0.274 OA ATOM 2857 ND2 ASN 1 308 42.423 63.032 42.465 1.00 62.44 -0.370 N ATOM 2858 1HD2 ASN 1 308 41.646 62.950 43.089 1.00 0.00 0.159 HD ATOM 2859 2HD2 ASN 1 308 43.295 63.402 42.785 1.00 0.00 0.159 HD ATOM 2860 C ASN 1 308 42.574 64.255 38.438 1.00 55.24 0.241 C ATOM 2861 O ASN 1 308 42.989 65.309 38.931 1.00 58.14 -0.271 OA ATOM 2862 N ILE 1 309 41.667 64.233 37.473 1.00 54.26 -0.346 N ATOM 2863 HN ILE 1 309 41.507 63.352 37.029 1.00 0.00 0.163 HD ATOM 2864 CA ILE 1 309 40.913 65.411 37.044 1.00 52.23 0.180 C ATOM 2865 CB ILE 1 309 40.772 65.407 35.499 1.00 50.52 0.013 C ATOM 2866 CG2 ILE 1 309 40.028 66.648 35.044 1.00 49.65 0.012 C ATOM 2867 CG1 ILE 1 309 42.164 65.391 34.852 1.00 51.46 0.002 C ATOM 2868 CD1 ILE 1 309 42.105 65.386 33.324 1.00 0.00 0.005 C ATOM 2869 C ILE 1 309 39.549 65.268 37.731 1.00 53.37 0.243 C ATOM 2870 O ILE 1 309 38.872 64.273 37.461 1.00 54.29 -0.271 OA ATOM 2871 N PRO 1 310 39.112 66.158 38.647 1.00 55.23 -0.337 N ATOM 2872 CD PRO 1 310 39.899 67.218 39.317 1.00 57.27 0.127 C ATOM 2873 CA PRO 1 310 37.760 66.125 39.249 1.00 55.15 0.179 C ATOM 2874 CB PRO 1 310 37.773 67.278 40.271 1.00 56.66 0.037 C ATOM 2875 CG PRO 1 310 39.220 67.273 40.666 1.00 57.86 0.022 C ATOM 2876 C PRO 1 310 36.631 66.248 38.213 1.00 53.00 0.241 C ATOM 2877 O PRO 1 310 36.762 66.969 37.216 1.00 52.82 -0.271 OA ATOM 2878 N PHE 1 311 35.528 65.543 38.445 1.00 49.53 -0.346 N ATOM 2879 HN PHE 1 311 35.492 64.982 39.272 1.00 0.00 0.163 HD ATOM 2880 CA PHE 1 311 34.389 65.569 37.537 1.00 48.74 0.180 C ATOM 2881 CB PHE 1 311 33.413 64.414 37.838 1.00 46.25 0.073 C ATOM 2882 CG PHE 1 311 32.176 64.418 36.975 1.00 42.45 -0.056 A ATOM 2883 CD1 PHE 1 311 32.294 64.212 35.589 1.00 42.10 0.007 A ATOM 2884 CD2 PHE 1 311 30.909 64.711 37.522 1.00 42.69 0.007 A ATOM 2885 CE1 PHE 1 311 31.174 64.300 34.763 1.00 41.36 0.001 A ATOM 2886 CE2 PHE 1 311 29.786 64.799 36.688 1.00 42.84 0.001 A ATOM 2887 CZ PHE 1 311 29.916 64.596 35.310 1.00 41.52 0.000 A ATOM 2888 C PHE 1 311 33.683 66.897 37.745 1.00 50.43 0.241 C ATOM 2889 O PHE 1 311 33.213 67.188 38.846 1.00 52.91 -0.271 OA ATOM 2890 N GLU 1 312 33.646 67.688 36.698 1.00 52.90 -0.346 N ATOM 2891 HN GLU 1 312 34.106 67.380 35.865 1.00 0.00 0.163 HD ATOM 2892 CA GLU 1 312 32.969 68.973 36.715 1.00 53.55 0.177 C ATOM 2893 CB GLU 1 312 34.015 70.061 36.324 1.00 53.25 0.045 C ATOM 2894 CG GLU 1 312 34.943 69.820 35.121 1.00 57.71 0.116 C ATOM 2895 CD GLU 1 312 36.243 70.618 35.150 1.00 62.86 0.172 C ATOM 2896 OE1 GLU 1 312 37.165 70.204 35.889 1.00 65.35 -0.648 OA ATOM 2897 OE2 GLU 1 312 36.362 71.639 34.433 1.00 62.43 -0.648 OA ATOM 2898 C GLU 1 312 31.857 68.730 35.693 1.00 53.30 0.240 C ATOM 2899 O GLU 1 312 32.143 68.502 34.513 1.00 55.38 -0.271 OA ATOM 2900 N GLY 1 313 30.615 68.658 36.150 1.00 50.65 -0.351 N ATOM 2901 HN GLY 1 313 30.458 68.791 37.129 1.00 0.00 0.163 HD ATOM 2902 CA GLY 1 313 29.489 68.393 35.266 1.00 49.52 0.225 C ATOM 2903 C GLY 1 313 28.240 68.110 36.077 1.00 51.60 0.236 C ATOM 2904 O GLY 1 313 28.364 67.890 37.290 1.00 53.78 -0.272 OA ATOM 2905 N ASP 1 314 27.037 68.151 35.487 1.00 49.20 -0.346 N ATOM 2906 HN ASP 1 314 26.967 68.385 34.517 1.00 0.00 0.163 HD ATOM 2907 CA ASP 1 314 25.829 67.856 36.251 1.00 48.55 0.186 C ATOM 2908 CB ASP 1 314 24.572 68.337 35.479 1.00 48.49 0.147 C ATOM 2909 CG ASP 1 314 23.240 68.063 36.180 1.00 51.91 0.175 C ATOM 2910 OD1 ASP 1 314 23.182 67.923 37.424 1.00 56.27 -0.648 OA ATOM 2911 OD2 ASP 1 314 22.216 67.978 35.480 1.00 54.45 -0.648 OA ATOM 2912 C ASP 1 314 25.725 66.355 36.553 1.00 47.40 0.241 C ATOM 2913 O ASP 1 314 25.341 65.530 35.714 1.00 49.91 -0.271 OA ATOM 2914 N LYS 1 315 25.986 66.035 37.813 1.00 45.49 -0.346 N ATOM 2915 HN LYS 1 315 26.218 66.787 38.430 1.00 0.00 0.163 HD ATOM 2916 CA LYS 1 315 25.948 64.661 38.321 1.00 45.46 0.176 C ATOM 2917 CB LYS 1 315 26.169 64.639 39.835 1.00 44.81 0.035 C ATOM 2918 CG LYS 1 315 27.536 65.172 40.242 1.00 46.18 0.004 C ATOM 2919 CD LYS 1 315 27.798 64.987 41.722 1.00 42.98 0.027 C ATOM 2920 CE LYS 1 315 29.249 65.311 42.000 1.00 44.49 0.229 C ATOM 2921 NZ LYS 1 315 29.570 64.862 43.379 1.00 49.30 -0.079 N ATOM 2922 HZ1 LYS 1 315 30.566 65.076 43.590 1.00 0.00 0.274 HD ATOM 2923 HZ2 LYS 1 315 28.957 65.359 44.057 1.00 0.00 0.274 HD ATOM 2924 HZ3 LYS 1 315 29.412 63.837 43.455 1.00 0.00 0.274 HD ATOM 2925 C LYS 1 315 24.635 63.958 38.002 1.00 43.99 0.241 C ATOM 2926 O LYS 1 315 24.672 62.819 37.554 1.00 45.61 -0.271 OA ATOM 2927 N LYS 1 316 23.509 64.651 38.131 1.00 42.11 -0.346 N ATOM 2928 HN LYS 1 316 23.567 65.586 38.480 1.00 0.00 0.163 HD ATOM 2929 CA LYS 1 316 22.206 64.086 37.780 1.00 42.10 0.176 C ATOM 2930 CB LYS 1 316 21.128 65.129 38.087 1.00 45.49 0.035 C ATOM 2931 CG LYS 1 316 20.769 65.272 39.576 1.00 50.35 0.004 C ATOM 2932 CD LYS 1 316 19.990 66.551 39.985 1.00 53.38 0.027 C ATOM 2933 CE LYS 1 316 18.835 67.022 39.057 1.00 55.86 0.229 C ATOM 2934 NZ LYS 1 316 17.836 65.974 38.667 1.00 54.89 -0.079 N ATOM 2935 HZ1 LYS 1 316 17.113 66.397 38.050 1.00 0.00 0.274 HD ATOM 2936 HZ2 LYS 1 316 18.320 65.206 38.159 1.00 0.00 0.274 HD ATOM 2937 HZ3 LYS 1 316 17.382 65.592 39.522 1.00 0.00 0.274 HD ATOM 2938 C LYS 1 316 22.150 63.661 36.304 1.00 37.58 0.241 C ATOM 2939 O LYS 1 316 21.654 62.570 36.008 1.00 37.52 -0.271 OA ATOM 2940 N SER 1 317 22.706 64.472 35.398 1.00 34.27 -0.344 N ATOM 2941 HN SER 1 317 23.073 65.337 35.740 1.00 0.00 0.163 HD ATOM 2942 CA SER 1 317 22.797 64.156 33.967 1.00 33.64 0.200 C ATOM 2943 CB SER 1 317 23.370 65.306 33.117 1.00 33.69 0.199 C ATOM 2944 OG SER 1 317 22.526 66.437 32.988 1.00 38.15 -0.398 OA ATOM 2945 HG SER 1 317 22.990 67.063 32.449 1.00 0.00 0.209 HD ATOM 2946 C SER 1 317 23.730 62.976 33.769 1.00 29.70 0.243 C ATOM 2947 O SER 1 317 23.392 62.076 32.997 1.00 30.46 -0.271 OA ATOM 2948 N PHE 1 318 24.855 62.934 34.469 1.00 27.34 -0.346 N ATOM 2949 HN PHE 1 318 25.071 63.677 35.102 1.00 0.00 0.163 HD ATOM 2950 CA PHE 1 318 25.781 61.812 34.323 1.00 27.81 0.180 C ATOM 2951 CB PHE 1 318 27.100 62.017 35.092 1.00 25.37 0.073 C ATOM 2952 CG PHE 1 318 28.151 61.063 34.565 1.00 27.96 -0.056 A ATOM 2953 CD1 PHE 1 318 28.536 61.122 33.205 1.00 26.96 0.007 A ATOM 2954 CD2 PHE 1 318 28.668 60.028 35.370 1.00 26.25 0.007 A ATOM 2955 CE1 PHE 1 318 29.402 60.171 32.683 1.00 29.60 0.001 A ATOM 2956 CE2 PHE 1 318 29.538 59.083 34.845 1.00 27.40 0.001 A ATOM 2957 CZ PHE 1 318 29.898 59.157 33.506 1.00 30.52 0.000 A ATOM 2958 C PHE 1 318 25.148 60.522 34.829 1.00 24.69 0.241 C ATOM 2959 O PHE 1 318 25.340 59.479 34.205 1.00 25.61 -0.271 OA ATOM 2960 N LEU 1 319 24.356 60.618 35.887 1.00 23.89 -0.346 N ATOM 2961 HN LEU 1 319 24.250 61.515 36.316 1.00 0.00 0.163 HD ATOM 2962 CA LEU 1 319 23.636 59.499 36.456 1.00 24.50 0.177 C ATOM 2963 CB LEU 1 319 22.884 59.981 37.673 1.00 23.49 0.038 C ATOM 2964 CG LEU 1 319 22.433 58.949 38.695 1.00 25.41 -0.020 C ATOM 2965 CD1 LEU 1 319 23.604 58.089 39.190 1.00 22.03 0.009 C ATOM 2966 CD2 LEU 1 319 21.836 59.716 39.870 1.00 26.88 0.009 C ATOM 2967 C LEU 1 319 22.688 58.963 35.384 1.00 25.19 0.241 C ATOM 2968 O LEU 1 319 22.579 57.741 35.226 1.00 22.39 -0.271 OA ATOM 2969 N GLU 1 320 22.059 59.849 34.605 1.00 29.23 -0.346 N ATOM 2970 HN GLU 1 320 22.186 60.820 34.809 1.00 0.00 0.163 HD ATOM 2971 CA GLU 1 320 21.204 59.445 33.480 1.00 32.34 0.177 C ATOM 2972 CB GLU 1 320 20.474 60.661 32.868 1.00 33.41 0.045 C ATOM 2973 CG GLU 1 320 18.954 60.547 32.901 1.00 35.40 0.116 C ATOM 2974 CD GLU 1 320 18.385 59.290 32.257 1.00 38.42 0.172 C ATOM 2975 OE1 GLU 1 320 18.439 59.167 31.019 1.00 42.49 -0.648 OA ATOM 2976 OE2 GLU 1 320 17.876 58.420 32.992 1.00 37.79 -0.648 OA ATOM 2977 C GLU 1 320 22.003 58.741 32.372 1.00 29.79 0.241 C ATOM 2978 O GLU 1 320 21.549 57.710 31.846 1.00 29.34 -0.271 OA ATOM 2979 N ASP 1 321 23.202 59.240 32.095 1.00 26.43 -0.346 N ATOM 2980 HN ASP 1 321 23.497 60.068 32.573 1.00 0.00 0.163 HD ATOM 2981 CA ASP 1 321 24.085 58.613 31.121 1.00 25.21 0.186 C ATOM 2982 CB ASP 1 321 25.359 59.420 30.963 1.00 27.48 0.147 C ATOM 2983 CG ASP 1 321 25.102 60.791 30.366 1.00 28.43 0.175 C ATOM 2984 OD1 ASP 1 321 24.182 60.939 29.544 1.00 28.15 -0.648 OA ATOM 2985 OD2 ASP 1 321 25.808 61.748 30.739 1.00 31.62 -0.648 OA ATOM 2986 C ASP 1 321 24.455 57.187 31.488 1.00 25.01 0.241 C ATOM 2987 O ASP 1 321 24.440 56.318 30.608 1.00 25.89 -0.271 OA ATOM 2988 N ILE 1 322 24.721 56.930 32.770 1.00 24.41 -0.346 N ATOM 2989 HN ILE 1 322 24.681 57.692 33.417 1.00 0.00 0.163 HD ATOM 2990 CA ILE 1 322 25.063 55.591 33.245 1.00 18.83 0.180 C ATOM 2991 CB ILE 1 322 25.506 55.648 34.740 1.00 18.71 0.013 C ATOM 2992 CG2 ILE 1 322 25.879 54.259 35.239 1.00 15.95 0.012 C ATOM 2993 CG1 ILE 1 322 26.745 56.536 34.901 1.00 14.92 0.002 C ATOM 2994 CD1 ILE 1 322 27.222 56.626 36.351 1.00 0.00 0.005 C ATOM 2995 C ILE 1 322 23.845 54.681 33.073 1.00 20.46 0.241 C ATOM 2996 O ILE 1 322 23.992 53.542 32.620 1.00 19.58 -0.271 OA ATOM 2997 N ARG 1 323 22.644 55.182 33.325 1.00 21.80 -0.346 N ATOM 2998 HN ARG 1 323 22.583 56.135 33.622 1.00 0.00 0.163 HD ATOM 2999 CA ARG 1 323 21.417 54.380 33.180 1.00 23.75 0.176 C ATOM 3000 CB ARG 1 323 20.201 55.229 33.567 1.00 22.11 0.036 C ATOM 3001 CG ARG 1 323 18.980 54.402 33.873 1.00 26.25 0.023 C ATOM 3002 CD ARG 1 323 17.682 55.202 33.856 1.00 30.51 0.138 C ATOM 3003 NE ARG 1 323 17.269 55.537 32.490 1.00 35.24 -0.227 N ATOM 3004 HE ARG 1 323 17.482 56.439 32.114 1.00 0.00 0.177 HD ATOM 3005 CZ ARG 1 323 16.611 54.740 31.651 1.00 36.73 0.665 C ATOM 3006 NH1 ARG 1 323 16.216 53.515 31.995 1.00 34.52 -0.235 N ATOM 3007 1HH1 ARG 1 323 15.724 52.945 31.337 1.00 0.00 0.174 HD ATOM 3008 2HH1 ARG 1 323 16.412 53.165 32.911 1.00 0.00 0.174 HD ATOM 3009 NH2 ARG 1 323 16.323 55.197 30.435 1.00 41.64 -0.235 N ATOM 3010 1HH2 ARG 1 323 15.829 54.617 29.787 1.00 0.00 0.174 HD ATOM 3011 2HH2 ARG 1 323 16.600 56.120 30.169 1.00 0.00 0.174 HD ATOM 3012 C ARG 1 323 21.267 53.885 31.732 1.00 24.09 0.241 C ATOM 3013 O ARG 1 323 21.089 52.687 31.493 1.00 24.52 -0.271 OA ATOM 3014 N LYS 1 324 21.388 54.805 30.771 1.00 26.33 -0.346 N ATOM 3015 HN LYS 1 324 21.572 55.745 31.058 1.00 0.00 0.163 HD ATOM 3016 CA LYS 1 324 21.263 54.490 29.345 1.00 27.53 0.176 C ATOM 3017 CB LYS 1 324 21.111 55.775 28.532 1.00 28.18 0.035 C ATOM 3018 CG LYS 1 324 19.791 56.459 28.703 1.00 31.08 0.004 C ATOM 3019 CD LYS 1 324 19.729 57.617 27.735 1.00 35.91 0.027 C ATOM 3020 CE LYS 1 324 18.351 58.269 27.774 1.00 40.34 0.229 C ATOM 3021 NZ LYS 1 324 18.251 59.425 26.839 1.00 44.36 -0.079 N ATOM 3022 HZ1 LYS 1 324 17.298 59.837 26.898 1.00 0.00 0.274 HD ATOM 3023 HZ2 LYS 1 324 18.957 60.143 27.099 1.00 0.00 0.274 HD ATOM 3024 HZ3 LYS 1 324 18.428 59.101 25.867 1.00 0.00 0.274 HD ATOM 3025 C LYS 1 324 22.436 53.684 28.784 1.00 24.46 0.241 C ATOM 3026 O LYS 1 324 22.236 52.849 27.893 1.00 22.25 -0.271 OA ATOM 3027 N ALA 1 325 23.633 53.900 29.307 1.00 20.18 -0.346 N ATOM 3028 HN ALA 1 325 23.741 54.623 29.989 1.00 0.00 0.163 HD ATOM 3029 CA ALA 1 325 24.783 53.107 28.907 1.00 20.97 0.172 C ATOM 3030 CB ALA 1 325 26.014 53.620 29.607 1.00 23.32 0.042 C ATOM 3031 C ALA 1 325 24.530 51.656 29.303 1.00 21.27 0.240 C ATOM 3032 O ALA 1 325 24.698 50.764 28.478 1.00 27.33 -0.271 OA ATOM 3033 N LEU 1 326 24.023 51.444 30.513 1.00 18.42 -0.346 N ATOM 3034 HN LEU 1 326 23.836 52.239 31.089 1.00 0.00 0.163 HD ATOM 3035 CA LEU 1 326 23.725 50.131 31.047 1.00 18.13 0.177 C ATOM 3036 CB LEU 1 326 23.313 50.316 32.510 1.00 15.84 0.038 C ATOM 3037 CG LEU 1 326 22.757 49.151 33.314 1.00 20.76 -0.020 C ATOM 3038 CD1 LEU 1 326 23.661 47.942 33.282 1.00 16.61 0.009 C ATOM 3039 CD2 LEU 1 326 22.558 49.668 34.720 1.00 18.98 0.009 C ATOM 3040 C LEU 1 326 22.648 49.445 30.219 1.00 19.38 0.241 C ATOM 3041 O LEU 1 326 22.870 48.309 29.772 1.00 18.76 -0.271 OA ATOM 3042 N TYR 1 327 21.526 50.123 29.989 1.00 19.50 -0.346 N ATOM 3043 HN TYR 1 327 21.423 51.034 30.388 1.00 0.00 0.163 HD ATOM 3044 CA TYR 1 327 20.453 49.564 29.171 1.00 20.04 0.180 C ATOM 3045 CB TYR 1 327 19.301 50.580 29.192 1.00 21.24 0.073 C ATOM 3046 CG TYR 1 327 18.035 50.279 28.384 1.00 21.62 -0.056 A ATOM 3047 CD1 TYR 1 327 17.381 49.022 28.414 1.00 20.87 0.010 A ATOM 3048 CE1 TYR 1 327 16.225 48.803 27.651 1.00 22.95 0.037 A ATOM 3049 CD2 TYR 1 327 17.488 51.302 27.571 1.00 21.68 0.010 A ATOM 3050 CE2 TYR 1 327 16.345 51.098 26.806 1.00 23.08 0.037 A ATOM 3051 CZ TYR 1 327 15.718 49.850 26.853 1.00 26.27 0.065 A ATOM 3052 OH TYR 1 327 14.582 49.651 26.094 1.00 30.77 -0.361 OA ATOM 3053 HH TYR 1 327 14.375 50.446 25.620 1.00 0.00 0.217 HD ATOM 3054 C TYR 1 327 20.958 49.247 27.744 1.00 21.10 0.241 C ATOM 3055 O TYR 1 327 20.753 48.111 27.300 1.00 22.93 -0.271 OA ATOM 3056 N ALA 1 328 21.676 50.137 27.053 1.00 17.52 -0.346 N ATOM 3057 HN ALA 1 328 21.849 51.024 27.480 1.00 0.00 0.163 HD ATOM 3058 CA ALA 1 328 22.204 49.858 25.721 1.00 16.28 0.172 C ATOM 3059 CB ALA 1 328 22.980 51.061 25.251 1.00 12.92 0.042 C ATOM 3060 C ALA 1 328 23.095 48.613 25.680 1.00 16.99 0.240 C ATOM 3061 O ALA 1 328 22.928 47.741 24.798 1.00 19.75 -0.271 OA ATOM 3062 N SER 1 329 24.009 48.511 26.652 1.00 13.78 -0.344 N ATOM 3063 HN SER 1 329 24.048 49.264 27.308 1.00 0.00 0.163 HD ATOM 3064 CA SER 1 329 24.932 47.369 26.791 1.00 12.36 0.200 C ATOM 3065 CB SER 1 329 25.940 47.635 27.907 1.00 9.50 0.199 C ATOM 3066 OG SER 1 329 26.757 48.770 27.634 1.00 15.48 -0.398 OA ATOM 3067 HG SER 1 329 27.348 48.863 28.369 1.00 0.00 0.209 HD ATOM 3068 C SER 1 329 24.184 46.081 27.111 1.00 13.50 0.243 C ATOM 3069 O SER 1 329 24.576 45.006 26.651 1.00 19.85 -0.271 OA ATOM 3070 N LYS 1 330 23.091 46.176 27.860 1.00 13.20 -0.346 N ATOM 3071 HN LYS 1 330 22.847 47.083 28.203 1.00 0.00 0.163 HD ATOM 3072 CA LYS 1 330 22.259 45.032 28.189 1.00 12.78 0.176 C ATOM 3073 CB LYS 1 330 21.156 45.511 29.129 1.00 14.37 0.035 C ATOM 3074 CG LYS 1 330 20.406 44.348 29.707 1.00 17.32 0.004 C ATOM 3075 CD LYS 1 330 19.279 44.728 30.621 1.00 14.95 0.027 C ATOM 3076 CE LYS 1 330 18.817 43.466 31.330 1.00 8.58 0.229 C ATOM 3077 NZ LYS 1 330 17.851 43.802 32.409 1.00 18.36 -0.079 N ATOM 3078 HZ1 LYS 1 330 17.545 42.929 32.884 1.00 0.00 0.274 HD ATOM 3079 HZ2 LYS 1 330 18.308 44.431 33.100 1.00 0.00 0.274 HD ATOM 3080 HZ3 LYS 1 330 17.025 44.281 31.998 1.00 0.00 0.274 HD ATOM 3081 C LYS 1 330 21.670 44.451 26.896 1.00 14.80 0.241 C ATOM 3082 O LYS 1 330 21.651 43.226 26.711 1.00 13.43 -0.271 OA ATOM 3083 N ILE 1 331 21.221 45.354 26.004 1.00 12.72 -0.346 N ATOM 3084 HN ILE 1 331 21.334 46.315 26.256 1.00 0.00 0.163 HD ATOM 3085 CA ILE 1 331 20.599 45.007 24.731 1.00 11.70 0.180 C ATOM 3086 CB ILE 1 331 20.156 46.304 23.958 1.00 16.12 0.013 C ATOM 3087 CG2 ILE 1 331 19.841 46.034 22.474 1.00 14.66 0.012 C ATOM 3088 CG1 ILE 1 331 18.938 46.876 24.727 1.00 15.32 0.002 C ATOM 3089 CD1 ILE 1 331 18.386 48.153 24.092 1.00 0.00 0.005 C ATOM 3090 C ILE 1 331 21.582 44.196 23.908 1.00 15.81 0.241 C ATOM 3091 O ILE 1 331 21.175 43.131 23.430 1.00 18.27 -0.271 OA ATOM 3092 N ILE 1 332 22.853 44.613 23.803 1.00 19.19 -0.346 N ATOM 3093 HN ILE 1 332 23.099 45.472 24.253 1.00 0.00 0.163 HD ATOM 3094 CA ILE 1 332 23.871 43.860 23.062 1.00 15.00 0.180 C ATOM 3095 CB ILE 1 332 25.191 44.716 22.982 1.00 17.35 0.013 C ATOM 3096 CG2 ILE 1 332 26.389 43.867 22.582 1.00 15.21 0.012 C ATOM 3097 CG1 ILE 1 332 25.122 45.711 21.808 1.00 21.81 0.002 C ATOM 3098 CD1 ILE 1 332 26.382 46.568 21.686 1.00 0.00 0.005 C ATOM 3099 C ILE 1 332 24.120 42.481 23.691 1.00 17.43 0.241 C ATOM 3100 O ILE 1 332 24.158 41.496 22.944 1.00 20.08 -0.271 OA ATOM 3101 N SER 1 333 24.200 42.335 25.011 1.00 19.70 -0.344 N ATOM 3102 HN SER 1 333 24.094 43.158 25.569 1.00 0.00 0.163 HD ATOM 3103 CA SER 1 333 24.433 41.036 25.662 1.00 18.16 0.200 C ATOM 3104 CB SER 1 333 24.435 41.212 27.185 1.00 17.70 0.199 C ATOM 3105 OG SER 1 333 24.790 40.020 27.853 1.00 13.89 -0.398 OA ATOM 3106 HG SER 1 333 24.768 40.211 28.781 1.00 0.00 0.209 HD ATOM 3107 C SER 1 333 23.359 40.031 25.273 1.00 19.64 0.243 C ATOM 3108 O SER 1 333 23.645 38.907 24.854 1.00 23.84 -0.271 OA ATOM 3109 N TYR 1 334 22.116 40.477 25.375 1.00 22.67 -0.346 N ATOM 3110 HN TYR 1 334 21.996 41.422 25.678 1.00 0.00 0.163 HD ATOM 3111 CA TYR 1 334 20.952 39.663 25.070 1.00 19.59 0.180 C ATOM 3112 CB TYR 1 334 19.736 40.458 25.516 1.00 21.42 0.073 C ATOM 3113 CG TYR 1 334 19.492 40.283 27.000 1.00 18.92 -0.056 A ATOM 3114 CD1 TYR 1 334 20.270 40.888 28.000 1.00 17.55 0.010 A ATOM 3115 CE1 TYR 1 334 20.057 40.586 29.347 1.00 21.08 0.037 A ATOM 3116 CD2 TYR 1 334 18.497 39.389 27.390 1.00 21.65 0.010 A ATOM 3117 CE2 TYR 1 334 18.271 39.084 28.719 1.00 21.97 0.037 A ATOM 3118 CZ TYR 1 334 19.049 39.680 29.705 1.00 20.89 0.065 A ATOM 3119 OH TYR 1 334 18.816 39.312 31.021 1.00 16.32 -0.361 OA ATOM 3120 HH TYR 1 334 18.097 38.695 31.054 1.00 0.00 0.217 HD ATOM 3121 C TYR 1 334 20.916 39.301 23.591 1.00 21.02 0.241 C ATOM 3122 O TYR 1 334 20.623 38.151 23.272 1.00 23.70 -0.271 OA ATOM 3123 N ALA 1 335 21.263 40.217 22.685 1.00 21.10 -0.346 N ATOM 3124 HN ALA 1 335 21.468 41.132 23.033 1.00 0.00 0.163 HD ATOM 3125 CA ALA 1 335 21.354 39.948 21.248 1.00 18.21 0.172 C ATOM 3126 CB ALA 1 335 21.737 41.243 20.547 1.00 17.34 0.042 C ATOM 3127 C ALA 1 335 22.390 38.839 20.982 1.00 20.51 0.240 C ATOM 3128 O ALA 1 335 22.084 37.889 20.238 1.00 20.80 -0.271 OA ATOM 3129 N GLN 1 336 23.562 38.933 21.643 1.00 18.02 -0.346 N ATOM 3130 HN GLN 1 336 23.662 39.743 22.221 1.00 0.00 0.163 HD ATOM 3131 CA GLN 1 336 24.649 37.957 21.565 1.00 13.74 0.177 C ATOM 3132 CB GLN 1 336 25.892 38.401 22.339 1.00 13.37 0.044 C ATOM 3133 CG GLN 1 336 26.548 39.615 21.701 1.00 18.43 0.105 C ATOM 3134 CD GLN 1 336 27.845 40.059 22.338 1.00 18.31 0.215 C ATOM 3135 OE1 GLN 1 336 28.041 39.969 23.551 1.00 20.64 -0.274 OA ATOM 3136 NE2 GLN 1 336 28.806 40.453 21.526 1.00 19.83 -0.370 N ATOM 3137 1HE2 GLN 1 336 29.681 40.755 21.904 1.00 0.00 0.159 HD ATOM 3138 2HE2 GLN 1 336 28.653 40.447 20.538 1.00 0.00 0.159 HD ATOM 3139 C GLN 1 336 24.251 36.605 22.107 1.00 14.97 0.240 C ATOM 3140 O GLN 1 336 24.550 35.612 21.440 1.00 15.12 -0.271 OA ATOM 3141 N GLY 1 337 23.556 36.558 23.249 1.00 15.41 -0.351 N ATOM 3142 HN GLY 1 337 23.377 37.424 23.716 1.00 0.00 0.163 HD ATOM 3143 CA GLY 1 337 23.062 35.308 23.822 1.00 13.84 0.225 C ATOM 3144 C GLY 1 337 22.055 34.636 22.901 1.00 19.61 0.236 C ATOM 3145 O GLY 1 337 22.083 33.415 22.665 1.00 24.31 -0.272 OA ATOM 3146 N PHE 1 338 21.166 35.434 22.324 1.00 17.43 -0.346 N ATOM 3147 HN PHE 1 338 21.151 36.407 22.555 1.00 0.00 0.163 HD ATOM 3148 CA PHE 1 338 20.216 34.906 21.360 1.00 18.79 0.180 C ATOM 3149 CB PHE 1 338 19.076 35.918 21.136 1.00 17.29 0.073 C ATOM 3150 CG PHE 1 338 17.974 35.648 22.121 1.00 18.88 -0.056 A ATOM 3151 CD1 PHE 1 338 16.962 34.726 21.824 1.00 18.79 0.007 A ATOM 3152 CD2 PHE 1 338 17.944 36.290 23.364 1.00 18.07 0.007 A ATOM 3153 CE1 PHE 1 338 15.944 34.443 22.736 1.00 17.76 0.001 A ATOM 3154 CE2 PHE 1 338 16.932 36.020 24.286 1.00 18.99 0.001 A ATOM 3155 CZ PHE 1 338 15.930 35.091 23.969 1.00 18.15 0.000 A ATOM 3156 C PHE 1 338 20.905 34.546 20.042 1.00 17.23 0.241 C ATOM 3157 O PHE 1 338 20.412 33.684 19.324 1.00 16.71 -0.271 OA ATOM 3158 N MET 1 339 22.029 35.105 19.634 1.00 18.74 -0.346 N ATOM 3159 HN MET 1 339 22.353 35.900 20.148 1.00 0.00 0.163 HD ATOM 3160 CA MET 1 339 22.799 34.616 18.486 1.00 20.87 0.177 C ATOM 3161 CB MET 1 339 23.981 35.520 18.187 1.00 22.38 0.045 C ATOM 3162 CG MET 1 339 23.584 36.916 17.780 1.00 22.86 0.076 C ATOM 3163 SD MET 1 339 25.063 37.892 17.463 1.00 22.25 -0.173 SA ATOM 3164 CE MET 1 339 25.560 37.138 15.919 1.00 16.06 0.089 C ATOM 3165 C MET 1 339 23.344 33.205 18.778 1.00 21.99 0.241 C ATOM 3166 O MET 1 339 23.267 32.335 17.896 1.00 19.97 -0.271 OA ATOM 3167 N LEU 1 340 23.821 32.950 20.020 1.00 21.97 -0.346 N ATOM 3168 HN LEU 1 340 23.819 33.693 20.689 1.00 0.00 0.163 HD ATOM 3169 CA LEU 1 340 24.343 31.635 20.437 1.00 20.25 0.177 C ATOM 3170 CB LEU 1 340 24.836 31.594 21.896 1.00 17.62 0.038 C ATOM 3171 CG LEU 1 340 26.184 30.885 22.260 1.00 20.24 -0.020 C ATOM 3172 CD1 LEU 1 340 26.108 30.559 23.739 1.00 16.81 0.009 C ATOM 3173 CD2 LEU 1 340 26.425 29.556 21.559 1.00 13.44 0.009 C ATOM 3174 C LEU 1 340 23.244 30.588 20.331 1.00 21.18 0.241 C ATOM 3175 O LEU 1 340 23.463 29.536 19.737 1.00 26.14 -0.271 OA ATOM 3176 N LEU 1 341 22.057 30.828 20.863 1.00 25.21 -0.346 N ATOM 3177 HN LEU 1 341 21.917 31.678 21.370 1.00 0.00 0.163 HD ATOM 3178 CA LEU 1 341 20.947 29.891 20.733 1.00 25.45 0.177 C ATOM 3179 CB LEU 1 341 19.728 30.514 21.462 1.00 21.92 0.038 C ATOM 3180 CG LEU 1 341 19.390 30.120 22.932 1.00 20.99 -0.020 C ATOM 3181 CD1 LEU 1 341 20.590 29.501 23.632 1.00 21.61 0.009 C ATOM 3182 CD2 LEU 1 341 18.881 31.360 23.665 1.00 17.86 0.009 C ATOM 3183 C LEU 1 341 20.658 29.582 19.262 1.00 28.42 0.241 C ATOM 3184 O LEU 1 341 20.575 28.399 18.904 1.00 30.14 -0.271 OA ATOM 3185 N ARG 1 342 20.638 30.609 18.398 1.00 28.78 -0.346 N ATOM 3186 HN ARG 1 342 20.827 31.517 18.772 1.00 0.00 0.163 HD ATOM 3187 CA ARG 1 342 20.356 30.453 16.961 1.00 32.08 0.176 C ATOM 3188 CB ARG 1 342 20.402 31.837 16.272 1.00 33.83 0.036 C ATOM 3189 CG ARG 1 342 19.625 31.910 14.965 1.00 42.45 0.023 C ATOM 3190 CD ARG 1 342 19.394 33.314 14.383 1.00 47.18 0.138 C ATOM 3191 NE ARG 1 342 18.561 33.254 13.167 1.00 56.34 -0.227 N ATOM 3192 HE ARG 1 342 18.997 33.211 12.268 1.00 0.00 0.177 HD ATOM 3193 CZ ARG 1 342 17.213 33.249 13.097 1.00 59.15 0.665 C ATOM 3194 NH1 ARG 1 342 16.423 33.310 14.177 1.00 57.48 -0.235 N ATOM 3195 1HH1 ARG 1 342 15.429 33.303 14.070 1.00 0.00 0.174 HD ATOM 3196 2HH1 ARG 1 342 16.827 33.362 15.090 1.00 0.00 0.174 HD ATOM 3197 NH2 ARG 1 342 16.633 33.147 11.898 1.00 58.94 -0.235 N ATOM 3198 1HH2 ARG 1 342 15.636 33.141 11.824 1.00 0.00 0.174 HD ATOM 3199 2HH2 ARG 1 342 17.196 33.076 11.075 1.00 0.00 0.174 HD ATOM 3200 C ARG 1 342 21.365 29.497 16.318 1.00 29.55 0.241 C ATOM 3201 O ARG 1 342 21.008 28.587 15.564 1.00 31.06 -0.271 OA ATOM 3202 N GLN 1 343 22.628 29.677 16.657 1.00 30.05 -0.346 N ATOM 3203 HN GLN 1 343 22.853 30.436 17.268 1.00 0.00 0.163 HD ATOM 3204 CA GLN 1 343 23.682 28.809 16.168 1.00 32.85 0.177 C ATOM 3205 CB GLN 1 343 25.061 29.414 16.478 1.00 36.37 0.044 C ATOM 3206 CG GLN 1 343 25.606 30.382 15.439 1.00 40.96 0.105 C ATOM 3207 CD GLN 1 343 25.922 29.707 14.116 1.00 41.94 0.215 C ATOM 3208 OE1 GLN 1 343 25.344 30.046 13.076 1.00 45.16 -0.274 OA ATOM 3209 NE2 GLN 1 343 26.835 28.749 14.139 1.00 40.73 -0.370 N ATOM 3210 1HE2 GLN 1 343 27.077 28.275 13.292 1.00 0.00 0.159 HD ATOM 3211 2HE2 GLN 1 343 27.276 28.506 15.003 1.00 0.00 0.159 HD ATOM 3212 C GLN 1 343 23.612 27.396 16.745 1.00 29.81 0.241 C ATOM 3213 O GLN 1 343 23.813 26.452 15.978 1.00 32.16 -0.271 OA ATOM 3214 N ALA 1 344 23.319 27.174 18.016 1.00 25.24 -0.346 N ATOM 3215 HN ALA 1 344 23.148 27.954 18.618 1.00 0.00 0.163 HD ATOM 3216 CA ALA 1 344 23.243 25.814 18.549 1.00 21.84 0.172 C ATOM 3217 CB ALA 1 344 23.066 25.876 20.042 1.00 21.76 0.042 C ATOM 3218 C ALA 1 344 22.081 25.058 17.916 1.00 20.81 0.240 C ATOM 3219 O ALA 1 344 22.201 23.860 17.646 1.00 22.42 -0.271 OA ATOM 3220 N ALA 1 345 20.988 25.757 17.631 1.00 20.14 -0.346 N ATOM 3221 HN ALA 1 345 20.961 26.716 17.912 1.00 0.00 0.163 HD ATOM 3222 CA ALA 1 345 19.851 25.175 16.934 1.00 21.93 0.172 C ATOM 3223 CB ALA 1 345 18.781 26.234 16.768 1.00 19.41 0.042 C ATOM 3224 C ALA 1 345 20.357 24.681 15.577 1.00 24.03 0.240 C ATOM 3225 O ALA 1 345 20.119 23.510 15.285 1.00 24.64 -0.271 OA ATOM 3226 N THR 1 346 21.134 25.475 14.832 1.00 21.79 -0.344 N ATOM 3227 HN THR 1 346 21.332 26.387 15.191 1.00 0.00 0.163 HD ATOM 3228 CA THR 1 346 21.689 25.066 13.546 1.00 27.81 0.205 C ATOM 3229 CB THR 1 346 22.409 26.271 12.861 1.00 32.40 0.146 C ATOM 3230 OG1 THR 1 346 21.501 27.393 12.789 1.00 37.76 -0.393 OA ATOM 3231 HG1 THR 1 346 21.974 28.099 12.369 1.00 0.00 0.210 HD ATOM 3232 CG2 THR 1 346 22.811 25.943 11.429 1.00 34.22 0.042 C ATOM 3233 C THR 1 346 22.666 23.901 13.707 1.00 29.96 0.243 C ATOM 3234 O THR 1 346 22.606 22.945 12.941 1.00 34.72 -0.271 OA ATOM 3235 N GLU 1 347 23.516 23.912 14.722 1.00 33.28 -0.346 N ATOM 3236 HN GLU 1 347 23.475 24.684 15.356 1.00 0.00 0.163 HD ATOM 3237 CA GLU 1 347 24.493 22.848 14.937 1.00 33.38 0.177 C ATOM 3238 CB GLU 1 347 25.523 23.226 16.013 1.00 38.18 0.045 C ATOM 3239 CG GLU 1 347 26.556 24.275 15.629 1.00 45.99 0.116 C ATOM 3240 CD GLU 1 347 27.394 23.951 14.395 1.00 51.25 0.172 C ATOM 3241 OE1 GLU 1 347 27.902 22.809 14.287 1.00 52.92 -0.648 OA ATOM 3242 OE2 GLU 1 347 27.552 24.853 13.535 1.00 52.95 -0.648 OA ATOM 3243 C GLU 1 347 23.943 21.490 15.340 1.00 32.10 0.241 C ATOM 3244 O GLU 1 347 24.518 20.462 14.973 1.00 33.44 -0.271 OA ATOM 3245 N PHE 1 348 22.893 21.491 16.137 1.00 31.13 -0.346 N ATOM 3246 HN PHE 1 348 22.463 22.359 16.385 1.00 0.00 0.163 HD ATOM 3247 CA PHE 1 348 22.355 20.242 16.658 1.00 29.41 0.180 C ATOM 3248 CB PHE 1 348 22.327 20.300 18.197 1.00 28.26 0.073 C ATOM 3249 CG PHE 1 348 23.616 20.651 18.896 1.00 28.28 -0.056 A ATOM 3250 CD1 PHE 1 348 24.772 19.875 18.736 1.00 30.38 0.007 A ATOM 3251 CD2 PHE 1 348 23.687 21.790 19.706 1.00 28.92 0.007 A ATOM 3252 CE1 PHE 1 348 25.966 20.224 19.376 1.00 29.92 0.001 A ATOM 3253 CE2 PHE 1 348 24.878 22.143 20.348 1.00 32.21 0.001 A ATOM 3254 CZ PHE 1 348 26.019 21.359 20.178 1.00 30.10 0.000 A ATOM 3255 C PHE 1 348 20.962 19.976 16.121 1.00 30.64 0.241 C ATOM 3256 O PHE 1 348 20.312 19.038 16.574 1.00 34.51 -0.271 OA ATOM 3257 N GLY 1 349 20.461 20.782 15.184 1.00 29.85 -0.351 N ATOM 3258 HN GLY 1 349 21.010 21.569 14.902 1.00 0.00 0.163 HD ATOM 3259 CA GLY 1 349 19.161 20.551 14.573 1.00 26.50 0.225 C ATOM 3260 C GLY 1 349 17.998 20.632 15.543 1.00 30.36 0.236 C ATOM 3261 O GLY 1 349 17.110 19.775 15.551 1.00 33.25 -0.272 OA ATOM 3262 N TRP 1 350 17.980 21.664 16.376 1.00 30.42 -0.346 N ATOM 3263 HN TRP 1 350 18.746 22.306 16.347 1.00 0.00 0.163 HD ATOM 3264 CA TRP 1 350 16.888 21.881 17.318 1.00 25.35 0.181 C ATOM 3265 CB TRP 1 350 17.350 22.485 18.632 1.00 21.24 0.075 C ATOM 3266 CG TRP 1 350 18.276 21.584 19.359 1.00 20.67 -0.028 A ATOM 3267 CD2 TRP 1 350 19.267 21.993 20.301 1.00 21.29 -0.002 A ATOM 3268 CE2 TRP 1 350 19.847 20.799 20.835 1.00 21.83 0.042 A ATOM 3269 CE3 TRP 1 350 19.711 23.260 20.754 1.00 21.10 0.014 C ATOM 3270 CD1 TRP 1 350 18.287 20.211 19.336 1.00 22.80 0.096 A ATOM 3271 NE1 TRP 1 350 19.227 19.744 20.216 1.00 21.27 -0.365 N ATOM 3272 HE1 TRP 1 350 19.404 18.791 20.357 1.00 0.00 0.165 HD ATOM 3273 CZ2 TRP 1 350 20.864 20.862 21.811 1.00 23.83 0.030 A ATOM 3274 CZ3 TRP 1 350 20.716 23.313 21.712 1.00 18.47 0.001 A ATOM 3275 CH2 TRP 1 350 21.270 22.123 22.231 1.00 22.55 0.002 A ATOM 3276 C TRP 1 350 15.978 22.885 16.680 1.00 27.75 0.241 C ATOM 3277 O TRP 1 350 16.468 23.778 15.992 1.00 32.31 -0.271 OA ATOM 3278 N THR 1 351 14.683 22.759 16.893 1.00 29.18 -0.344 N ATOM 3279 HN THR 1 351 14.309 21.960 17.365 1.00 0.00 0.163 HD ATOM 3280 CA THR 1 351 13.792 23.805 16.430 1.00 29.92 0.205 C ATOM 3281 CB THR 1 351 12.558 23.180 15.755 1.00 33.13 0.146 C ATOM 3282 OG1 THR 1 351 12.970 22.019 15.009 1.00 37.12 -0.393 OA ATOM 3283 HG1 THR 1 351 12.189 21.661 14.609 1.00 0.00 0.210 HD ATOM 3284 CG2 THR 1 351 11.930 24.165 14.761 1.00 31.68 0.042 C ATOM 3285 C THR 1 351 13.454 24.510 17.744 1.00 28.67 0.243 C ATOM 3286 O THR 1 351 12.817 23.929 18.622 1.00 30.89 -0.271 OA ATOM 3287 N LEU 1 352 13.982 25.702 17.918 1.00 24.76 -0.346 N ATOM 3288 HN LEU 1 352 14.532 26.101 17.184 1.00 0.00 0.163 HD ATOM 3289 CA LEU 1 352 13.788 26.455 19.147 1.00 23.67 0.177 C ATOM 3290 CB LEU 1 352 15.112 27.074 19.643 1.00 22.74 0.038 C ATOM 3291 CG LEU 1 352 16.294 26.140 19.968 1.00 24.35 -0.020 C ATOM 3292 CD1 LEU 1 352 17.404 26.945 20.623 1.00 20.35 0.009 C ATOM 3293 CD2 LEU 1 352 15.850 25.036 20.922 1.00 21.74 0.009 C ATOM 3294 C LEU 1 352 12.789 27.565 18.892 1.00 24.68 0.241 C ATOM 3295 O LEU 1 352 12.668 28.095 17.782 1.00 26.25 -0.271 OA ATOM 3296 N ASN 1 353 12.075 27.916 19.940 1.00 24.87 -0.346 N ATOM 3297 HN ASN 1 353 12.208 27.420 20.798 1.00 0.00 0.163 HD ATOM 3298 CA ASN 1 353 11.112 28.994 19.874 1.00 24.17 0.185 C ATOM 3299 CB ASN 1 353 9.735 28.510 20.310 1.00 27.11 0.137 C ATOM 3300 CG ASN 1 353 8.657 29.576 20.167 1.00 29.67 0.217 C ATOM 3301 OD1 ASN 1 353 8.850 30.778 20.393 1.00 27.36 -0.274 OA ATOM 3302 ND2 ASN 1 353 7.473 29.104 19.831 1.00 33.86 -0.370 N ATOM 3303 1HD2 ASN 1 353 6.704 29.732 19.715 1.00 0.00 0.159 HD ATOM 3304 2HD2 ASN 1 353 7.352 28.121 19.695 1.00 0.00 0.159 HD ATOM 3305 C ASN 1 353 11.646 30.035 20.827 1.00 20.10 0.241 C ATOM 3306 O ASN 1 353 11.480 29.998 22.038 1.00 19.28 -0.271 OA ATOM 3307 N TYR 1 354 12.262 31.014 20.226 1.00 21.13 -0.346 N ATOM 3308 HN TYR 1 354 12.251 31.039 19.226 1.00 0.00 0.163 HD ATOM 3309 CA TYR 1 354 12.952 32.050 20.964 1.00 21.98 0.180 C ATOM 3310 CB TYR 1 354 13.713 32.881 19.933 1.00 21.12 0.073 C ATOM 3311 CG TYR 1 354 14.710 32.043 19.130 1.00 22.66 -0.056 A ATOM 3312 CD1 TYR 1 354 15.760 31.325 19.748 1.00 24.95 0.010 A ATOM 3313 CE1 TYR 1 354 16.613 30.491 19.009 1.00 26.56 0.037 A ATOM 3314 CD2 TYR 1 354 14.554 31.892 17.747 1.00 22.99 0.010 A ATOM 3315 CE2 TYR 1 354 15.388 31.062 17.002 1.00 22.93 0.037 A ATOM 3316 CZ TYR 1 354 16.413 30.364 17.635 1.00 24.26 0.065 A ATOM 3317 OH TYR 1 354 17.204 29.501 16.909 1.00 28.95 -0.361 OA ATOM 3318 HH TYR 1 354 16.946 29.528 15.997 1.00 0.00 0.217 HD ATOM 3319 C TYR 1 354 12.012 32.874 21.834 1.00 24.12 0.241 C ATOM 3320 O TYR 1 354 12.354 33.168 22.981 1.00 24.68 -0.271 OA ATOM 3321 N GLY 1 355 10.805 33.150 21.346 1.00 24.14 -0.351 N ATOM 3322 HN GLY 1 355 10.581 32.870 20.413 1.00 0.00 0.163 HD ATOM 3323 CA GLY 1 355 9.816 33.849 22.147 1.00 21.82 0.225 C ATOM 3324 C GLY 1 355 9.374 32.950 23.299 1.00 25.62 0.235 C ATOM 3325 O GLY 1 355 9.016 33.415 24.383 1.00 27.43 -0.272 OA ATOM 3326 N GLY 1 356 9.420 31.635 23.066 1.00 27.74 -0.351 N ATOM 3327 HN GLY 1 356 9.672 31.338 22.145 1.00 0.00 0.163 HD ATOM 3328 CA GLY 1 356 9.121 30.645 24.088 1.00 24.47 0.225 C ATOM 3329 C GLY 1 356 10.141 30.696 25.206 1.00 25.27 0.236 C ATOM 3330 O GLY 1 356 9.788 30.716 26.391 1.00 23.55 -0.272 OA ATOM 3331 N ILE 1 357 11.401 30.747 24.796 1.00 21.81 -0.346 N ATOM 3332 HN ILE 1 357 11.551 30.689 23.809 1.00 0.00 0.163 HD ATOM 3333 CA ILE 1 357 12.543 30.880 25.697 1.00 20.62 0.180 C ATOM 3334 CB ILE 1 357 13.857 30.759 24.891 1.00 20.00 0.013 C ATOM 3335 CG2 ILE 1 357 15.072 31.101 25.752 1.00 20.77 0.012 C ATOM 3336 CG1 ILE 1 357 13.963 29.315 24.385 1.00 13.48 0.002 C ATOM 3337 CD1 ILE 1 357 15.231 29.068 23.567 1.00 0.00 0.005 C ATOM 3338 C ILE 1 357 12.488 32.215 26.436 1.00 22.24 0.241 C ATOM 3339 O ILE 1 357 12.709 32.232 27.644 1.00 22.08 -0.271 OA ATOM 3340 N ALA 1 358 12.124 33.299 25.763 1.00 21.70 -0.346 N ATOM 3341 HN ALA 1 358 11.946 33.209 24.783 1.00 0.00 0.163 HD ATOM 3342 CA ALA 1 358 11.980 34.592 26.406 1.00 25.05 0.172 C ATOM 3343 CB ALA 1 358 11.658 35.625 25.349 1.00 26.58 0.042 C ATOM 3344 C ALA 1 358 10.870 34.535 27.471 1.00 28.89 0.240 C ATOM 3345 O ALA 1 358 11.058 34.991 28.605 1.00 27.61 -0.271 OA ATOM 3346 N LEU 1 359 9.736 33.928 27.123 1.00 28.56 -0.346 N ATOM 3347 HN LEU 1 359 9.647 33.570 26.194 1.00 0.00 0.163 HD ATOM 3348 CA LEU 1 359 8.625 33.768 28.045 1.00 31.43 0.177 C ATOM 3349 CB LEU 1 359 7.461 33.143 27.241 1.00 33.49 0.038 C ATOM 3350 CG LEU 1 359 6.019 33.005 27.786 1.00 32.79 -0.020 C ATOM 3351 CD1 LEU 1 359 5.913 31.723 28.573 1.00 35.89 0.009 C ATOM 3352 CD2 LEU 1 359 5.641 34.215 28.621 1.00 33.21 0.009 C ATOM 3353 C LEU 1 359 9.080 32.910 29.245 1.00 33.41 0.241 C ATOM 3354 O LEU 1 359 8.736 33.227 30.390 1.00 38.77 -0.271 OA ATOM 3355 N MET 1 360 9.907 31.895 29.031 1.00 27.20 -0.346 N ATOM 3356 HN MET 1 360 10.168 31.672 28.092 1.00 0.00 0.163 HD ATOM 3357 CA MET 1 360 10.432 31.112 30.128 1.00 24.72 0.177 C ATOM 3358 CB MET 1 360 11.119 29.873 29.580 1.00 23.63 0.045 C ATOM 3359 CG MET 1 360 10.258 28.662 29.292 1.00 22.83 0.076 C ATOM 3360 SD MET 1 360 11.223 27.297 28.615 1.00 25.33 -0.173 SA ATOM 3361 CE MET 1 360 10.693 27.290 26.906 1.00 27.71 0.089 C ATOM 3362 C MET 1 360 11.417 31.906 30.997 1.00 26.21 0.241 C ATOM 3363 O MET 1 360 11.602 31.556 32.155 1.00 28.74 -0.271 OA ATOM 3364 N TRP 1 361 12.053 32.960 30.517 1.00 24.19 -0.346 N ATOM 3365 HN TRP 1 361 11.896 33.193 29.557 1.00 0.00 0.163 HD ATOM 3366 CA TRP 1 361 12.956 33.776 31.323 1.00 23.74 0.181 C ATOM 3367 CB TRP 1 361 14.146 34.166 30.410 1.00 21.61 0.075 C ATOM 3368 CG TRP 1 361 15.058 33.029 30.040 1.00 24.39 -0.028 A ATOM 3369 CD2 TRP 1 361 16.110 33.025 29.058 1.00 22.32 -0.002 A ATOM 3370 CE2 TRP 1 361 16.761 31.752 29.135 1.00 21.64 0.042 A ATOM 3371 CE3 TRP 1 361 16.586 33.955 28.109 1.00 18.99 0.014 C ATOM 3372 CD1 TRP 1 361 15.109 31.805 30.649 1.00 22.55 0.096 A ATOM 3373 NE1 TRP 1 361 16.122 31.045 30.118 1.00 22.95 -0.365 N ATOM 3374 HE1 TRP 1 361 16.329 30.136 30.421 1.00 0.00 0.165 HD ATOM 3375 CZ2 TRP 1 361 17.851 31.399 28.314 1.00 19.86 0.030 A ATOM 3376 CZ3 TRP 1 361 17.660 33.605 27.285 1.00 20.97 0.001 A ATOM 3377 CH2 TRP 1 361 18.289 32.339 27.400 1.00 21.38 0.002 A ATOM 3378 C TRP 1 361 12.247 35.008 31.917 1.00 25.22 0.241 C ATOM 3379 O TRP 1 361 12.853 35.833 32.619 1.00 27.73 -0.271 OA ATOM 3380 N ARG 1 362 10.959 35.155 31.631 1.00 26.58 -0.346 N ATOM 3381 HN ARG 1 362 10.502 34.430 31.115 1.00 0.00 0.163 HD ATOM 3382 CA ARG 1 362 10.209 36.331 32.046 1.00 24.50 0.176 C ATOM 3383 CB ARG 1 362 8.924 36.366 31.231 1.00 22.09 0.036 C ATOM 3384 CG ARG 1 362 8.000 37.537 31.480 1.00 24.19 0.023 C ATOM 3385 CD ARG 1 362 8.606 38.870 31.134 1.00 27.94 0.138 C ATOM 3386 NE ARG 1 362 7.716 39.936 31.588 1.00 34.29 -0.227 N ATOM 3387 HE ARG 1 362 7.069 40.350 30.947 1.00 0.00 0.177 HD ATOM 3388 CZ ARG 1 362 7.669 40.444 32.827 1.00 36.71 0.665 C ATOM 3389 NH1 ARG 1 362 8.456 40.027 33.810 1.00 39.26 -0.235 N ATOM 3390 1HH1 ARG 1 362 8.382 40.439 34.718 1.00 0.00 0.174 HD ATOM 3391 2HH1 ARG 1 362 9.123 39.301 33.643 1.00 0.00 0.174 HD ATOM 3392 NH2 ARG 1 362 6.800 41.396 33.115 1.00 41.80 -0.235 N ATOM 3393 1HH2 ARG 1 362 6.763 41.777 34.039 1.00 0.00 0.174 HD ATOM 3394 2HH2 ARG 1 362 6.179 41.736 32.409 1.00 0.00 0.174 HD ATOM 3395 C ARG 1 362 9.941 36.303 33.556 1.00 25.42 0.240 C ATOM 3396 O ARG 1 362 9.852 37.382 34.156 1.00 23.30 -0.271 OA ATOM 3397 N GLY 1 363 9.842 35.121 34.174 1.00 21.84 -0.351 N ATOM 3398 HN GLY 1 363 9.955 34.287 33.634 1.00 0.00 0.163 HD ATOM 3399 CA GLY 1 363 9.578 35.029 35.588 1.00 22.02 0.225 C ATOM 3400 C GLY 1 363 10.259 33.821 36.166 1.00 24.74 0.235 C ATOM 3401 O GLY 1 363 10.769 32.991 35.419 1.00 27.29 -0.272 OA ATOM 3402 N GLY 1 364 10.279 33.686 37.480 1.00 24.68 -0.351 N ATOM 3403 HN GLY 1 364 9.861 34.404 38.036 1.00 0.00 0.163 HD ATOM 3404 CA GLY 1 364 10.887 32.532 38.126 1.00 20.20 0.225 C ATOM 3405 C GLY 1 364 12.393 32.663 38.200 1.00 21.92 0.236 C ATOM 3406 O GLY 1 364 12.972 32.684 39.283 1.00 21.24 -0.272 OA ATOM 3407 N CYS 1 365 13.029 32.774 37.050 1.00 22.74 -0.346 N ATOM 3408 HN CYS 1 365 12.478 32.800 36.216 1.00 0.00 0.163 HD ATOM 3409 CA CYS 1 365 14.469 32.857 36.963 1.00 26.50 0.185 C ATOM 3410 CB CYS 1 365 14.853 32.551 35.512 1.00 21.23 0.105 C ATOM 3411 SG CYS 1 365 14.511 33.829 34.287 1.00 27.15 -0.180 SA ATOM 3412 HG CYS 1 365 14.903 33.407 33.083 1.00 0.00 0.101 HD ATOM 3413 C CYS 1 365 15.050 34.199 37.435 1.00 29.19 0.241 C ATOM 3414 O CYS 1 365 14.396 35.241 37.509 1.00 33.30 -0.271 OA ATOM 3415 N ILE 1 366 16.335 34.143 37.749 1.00 29.47 -0.346 N ATOM 3416 HN ILE 1 366 16.744 33.236 37.645 1.00 0.00 0.163 HD ATOM 3417 CA ILE 1 366 17.156 35.262 38.215 1.00 28.88 0.180 C ATOM 3418 CB ILE 1 366 18.622 34.781 38.374 1.00 25.85 0.013 C ATOM 3419 CG2 ILE 1 366 19.437 35.864 39.038 1.00 21.66 0.012 C ATOM 3420 CG1 ILE 1 366 18.695 33.490 39.231 1.00 25.76 0.002 C ATOM 3421 CD1 ILE 1 366 20.126 32.982 39.412 1.00 0.00 0.005 C ATOM 3422 C ILE 1 366 17.074 36.444 37.238 1.00 28.60 0.241 C ATOM 3423 O ILE 1 366 17.356 37.596 37.573 1.00 30.83 -0.271 OA ATOM 3424 N ILE 1 367 17.036 36.194 35.923 1.00 27.76 -0.346 N ATOM 3425 HN ILE 1 367 16.914 35.273 35.554 1.00 0.00 0.163 HD ATOM 3426 CA ILE 1 367 17.182 37.338 35.005 1.00 25.92 0.180 C ATOM 3427 CB ILE 1 367 17.891 36.970 33.653 1.00 25.32 0.013 C ATOM 3428 CG2 ILE 1 367 19.290 36.528 34.003 1.00 27.42 0.012 C ATOM 3429 CG1 ILE 1 367 17.209 35.871 32.870 1.00 23.11 0.002 C ATOM 3430 CD1 ILE 1 367 17.930 35.544 31.562 1.00 0.00 0.005 C ATOM 3431 C ILE 1 367 15.883 38.049 34.653 1.00 25.43 0.241 C ATOM 3432 O ILE 1 367 15.932 38.945 33.796 1.00 28.27 -0.271 OA ATOM 3433 N ARG 1 368 14.812 37.636 35.337 1.00 20.06 -0.346 N ATOM 3434 HN ARG 1 368 14.957 36.957 36.057 1.00 0.00 0.163 HD ATOM 3435 CA ARG 1 368 13.488 38.127 35.075 1.00 19.27 0.176 C ATOM 3436 CB ARG 1 368 12.548 37.482 36.105 1.00 19.74 0.036 C ATOM 3437 CG ARG 1 368 12.765 37.789 37.573 1.00 21.95 0.023 C ATOM 3438 CD ARG 1 368 11.732 37.062 38.396 1.00 22.95 0.138 C ATOM 3439 NE ARG 1 368 11.787 37.365 39.830 1.00 23.79 -0.227 N ATOM 3440 HE ARG 1 368 11.236 38.113 40.201 1.00 0.00 0.177 HD ATOM 3441 CZ ARG 1 368 12.527 36.722 40.739 1.00 28.84 0.665 C ATOM 3442 NH1 ARG 1 368 13.330 35.696 40.413 1.00 27.24 -0.235 N ATOM 3443 1HH1 ARG 1 368 13.869 35.239 41.120 1.00 0.00 0.174 HD ATOM 3444 2HH1 ARG 1 368 13.389 35.389 39.463 1.00 0.00 0.174 HD ATOM 3445 NH2 ARG 1 368 12.403 37.082 42.015 1.00 24.06 -0.235 N ATOM 3446 1HH2 ARG 1 368 12.942 36.621 42.719 1.00 0.00 0.174 HD ATOM 3447 2HH2 ARG 1 368 11.770 37.814 42.269 1.00 0.00 0.174 HD ATOM 3448 C ARG 1 368 13.451 39.660 35.126 1.00 19.42 0.241 C ATOM 3449 O ARG 1 368 14.110 40.305 35.956 1.00 16.37 -0.271 OA ATOM 3450 N SER 1 369 12.714 40.202 34.152 1.00 17.13 -0.344 N ATOM 3451 HN SER 1 369 12.283 39.547 33.531 1.00 0.00 0.163 HD ATOM 3452 CA SER 1 369 12.512 41.625 33.953 1.00 21.94 0.200 C ATOM 3453 CB SER 1 369 13.797 42.371 33.501 1.00 20.20 0.199 C ATOM 3454 OG SER 1 369 14.303 41.867 32.270 1.00 33.91 -0.398 OA ATOM 3455 HG SER 1 369 15.080 42.372 32.068 1.00 0.00 0.209 HD ATOM 3456 C SER 1 369 11.483 41.793 32.847 1.00 22.80 0.243 C ATOM 3457 O SER 1 369 11.302 40.924 31.991 1.00 21.50 -0.271 OA ATOM 3458 N VAL 1 370 10.903 42.988 32.846 1.00 26.08 -0.346 N ATOM 3459 HN VAL 1 370 11.124 43.615 33.592 1.00 0.00 0.163 HD ATOM 3460 CA VAL 1 370 9.965 43.442 31.825 1.00 27.52 0.180 C ATOM 3461 CB VAL 1 370 9.616 44.907 32.171 1.00 29.31 0.009 C ATOM 3462 CG1 VAL 1 370 8.693 45.567 31.159 1.00 32.04 0.012 C ATOM 3463 CG2 VAL 1 370 8.879 44.872 33.491 1.00 30.20 0.012 C ATOM 3464 C VAL 1 370 10.609 43.295 30.429 1.00 27.91 0.241 C ATOM 3465 O VAL 1 370 9.943 42.926 29.450 1.00 30.11 -0.271 OA ATOM 3466 N PHE 1 371 11.924 43.504 30.395 1.00 26.44 -0.346 N ATOM 3467 HN PHE 1 371 12.323 43.735 31.282 1.00 0.00 0.163 HD ATOM 3468 CA PHE 1 371 12.779 43.423 29.214 1.00 27.60 0.180 C ATOM 3469 CB PHE 1 371 14.228 43.593 29.737 1.00 29.12 0.073 C ATOM 3470 CG PHE 1 371 15.288 43.823 28.704 1.00 30.51 -0.056 A ATOM 3471 CD1 PHE 1 371 15.365 45.052 28.022 1.00 30.89 0.007 A ATOM 3472 CD2 PHE 1 371 16.144 42.774 28.329 1.00 29.73 0.007 A ATOM 3473 CE1 PHE 1 371 16.282 45.214 26.979 1.00 32.31 0.001 A ATOM 3474 CE2 PHE 1 371 17.055 42.950 27.287 1.00 26.64 0.001 A ATOM 3475 CZ PHE 1 371 17.124 44.164 26.612 1.00 29.36 0.000 A ATOM 3476 C PHE 1 371 12.576 42.128 28.402 1.00 26.03 0.241 C ATOM 3477 O PHE 1 371 12.466 42.192 27.171 1.00 23.34 -0.271 OA ATOM 3478 N LEU 1 372 12.476 40.967 29.053 1.00 24.88 -0.346 N ATOM 3479 HN LEU 1 372 12.565 40.963 30.049 1.00 0.00 0.163 HD ATOM 3480 CA LEU 1 372 12.241 39.701 28.359 1.00 24.36 0.177 C ATOM 3481 CB LEU 1 372 12.222 38.499 29.341 1.00 23.90 0.038 C ATOM 3482 CG LEU 1 372 13.476 37.699 29.742 1.00 22.55 -0.020 C ATOM 3483 CD1 LEU 1 372 14.156 37.172 28.492 1.00 22.01 0.009 C ATOM 3484 CD2 LEU 1 372 14.435 38.562 30.525 1.00 24.94 0.009 C ATOM 3485 C LEU 1 372 10.905 39.706 27.602 1.00 26.46 0.240 C ATOM 3486 O LEU 1 372 10.754 38.999 26.603 1.00 33.49 -0.271 OA ATOM 3487 N GLY 1 373 9.956 40.491 28.105 1.00 25.36 -0.351 N ATOM 3488 HN GLY 1 373 10.173 40.996 28.940 1.00 0.00 0.163 HD ATOM 3489 CA GLY 1 373 8.647 40.634 27.495 1.00 25.76 0.225 C ATOM 3490 C GLY 1 373 8.767 41.376 26.185 1.00 24.19 0.236 C ATOM 3491 O GLY 1 373 8.145 41.003 25.187 1.00 24.98 -0.272 OA ATOM 3492 N LYS 1 374 9.616 42.390 26.189 1.00 22.01 -0.346 N ATOM 3493 HN LYS 1 374 10.065 42.662 27.040 1.00 0.00 0.163 HD ATOM 3494 CA LYS 1 374 9.901 43.113 24.958 1.00 23.85 0.176 C ATOM 3495 CB LYS 1 374 10.770 44.323 25.267 1.00 24.64 0.035 C ATOM 3496 CG LYS 1 374 9.991 45.623 25.257 1.00 27.41 0.004 C ATOM 3497 CD LYS 1 374 8.895 45.797 26.297 1.00 33.52 0.027 C ATOM 3498 CE LYS 1 374 7.908 46.854 25.813 1.00 36.59 0.229 C ATOM 3499 NZ LYS 1 374 7.178 46.410 24.580 1.00 39.09 -0.079 N ATOM 3500 HZ1 LYS 1 374 6.516 47.155 24.282 1.00 0.00 0.274 HD ATOM 3501 HZ2 LYS 1 374 7.862 46.229 23.818 1.00 0.00 0.274 HD ATOM 3502 HZ3 LYS 1 374 6.649 45.538 24.785 1.00 0.00 0.274 HD ATOM 3503 C LYS 1 374 10.597 42.174 23.973 1.00 22.92 0.241 C ATOM 3504 O LYS 1 374 10.226 42.160 22.799 1.00 27.76 -0.271 OA ATOM 3505 N ILE 1 375 11.508 41.322 24.423 1.00 18.32 -0.346 N ATOM 3506 HN ILE 1 375 11.789 41.351 25.382 1.00 0.00 0.163 HD ATOM 3507 CA ILE 1 375 12.103 40.341 23.523 1.00 20.98 0.180 C ATOM 3508 CB ILE 1 375 13.262 39.650 24.248 1.00 17.29 0.013 C ATOM 3509 CG2 ILE 1 375 13.869 38.471 23.477 1.00 12.67 0.012 C ATOM 3510 CG1 ILE 1 375 14.279 40.758 24.445 1.00 16.42 0.002 C ATOM 3511 CD1 ILE 1 375 15.541 40.280 25.164 1.00 0.00 0.005 C ATOM 3512 C ILE 1 375 11.076 39.315 23.006 1.00 26.42 0.241 C ATOM 3513 O ILE 1 375 11.194 38.940 21.833 1.00 29.65 -0.271 OA ATOM 3514 N LYS 1 376 10.077 38.855 23.774 1.00 26.07 -0.346 N ATOM 3515 HN LYS 1 376 10.046 39.152 24.728 1.00 0.00 0.163 HD ATOM 3516 CA LYS 1 376 9.054 37.950 23.263 1.00 30.11 0.176 C ATOM 3517 CB LYS 1 376 8.080 37.534 24.386 1.00 34.72 0.035 C ATOM 3518 CG LYS 1 376 7.090 36.466 23.909 1.00 38.88 0.004 C ATOM 3519 CD LYS 1 376 6.034 36.108 24.937 1.00 40.91 0.027 C ATOM 3520 CE LYS 1 376 5.128 34.977 24.474 1.00 43.19 0.229 C ATOM 3521 NZ LYS 1 376 4.272 35.306 23.301 1.00 44.47 -0.079 N ATOM 3522 HZ1 LYS 1 376 3.689 34.481 23.055 1.00 0.00 0.274 HD ATOM 3523 HZ2 LYS 1 376 3.654 36.109 23.537 1.00 0.00 0.274 HD ATOM 3524 HZ3 LYS 1 376 4.875 35.559 22.492 1.00 0.00 0.274 HD ATOM 3525 C LYS 1 376 8.290 38.674 22.144 1.00 28.65 0.241 C ATOM 3526 O LYS 1 376 8.084 38.082 21.085 1.00 26.18 -0.271 OA ATOM 3527 N ASP 1 377 7.942 39.946 22.332 1.00 30.07 -0.346 N ATOM 3528 HN ASP 1 377 8.166 40.344 23.222 1.00 0.00 0.163 HD ATOM 3529 CA ASP 1 377 7.267 40.759 21.322 1.00 31.83 0.186 C ATOM 3530 CB ASP 1 377 7.097 42.207 21.800 1.00 34.83 0.147 C ATOM 3531 CG ASP 1 377 6.126 42.451 22.947 1.00 37.84 0.175 C ATOM 3532 OD1 ASP 1 377 5.426 41.512 23.397 1.00 37.95 -0.648 OA ATOM 3533 OD2 ASP 1 377 6.062 43.613 23.401 1.00 40.42 -0.648 OA ATOM 3534 C ASP 1 377 8.060 40.775 20.022 1.00 34.16 0.241 C ATOM 3535 O ASP 1 377 7.502 40.476 18.952 1.00 36.89 -0.271 OA ATOM 3536 N ALA 1 378 9.363 41.033 20.134 1.00 30.15 -0.346 N ATOM 3537 HN ALA 1 378 9.727 41.226 21.045 1.00 0.00 0.163 HD ATOM 3538 CA ALA 1 378 10.256 41.040 18.980 1.00 25.11 0.172 C ATOM 3539 CB ALA 1 378 11.671 41.276 19.481 1.00 16.94 0.042 C ATOM 3540 C ALA 1 378 10.174 39.734 18.178 1.00 26.62 0.240 C ATOM 3541 O ALA 1 378 10.159 39.739 16.942 1.00 28.97 -0.271 OA ATOM 3542 N PHE 1 379 10.067 38.609 18.868 1.00 28.26 -0.346 N ATOM 3543 HN PHE 1 379 10.007 38.641 19.866 1.00 0.00 0.163 HD ATOM 3544 CA PHE 1 379 10.037 37.336 18.188 1.00 29.24 0.180 C ATOM 3545 CB PHE 1 379 10.671 36.245 19.071 1.00 30.77 0.073 C ATOM 3546 CG PHE 1 379 12.193 36.233 19.056 1.00 29.87 -0.056 A ATOM 3547 CD1 PHE 1 379 12.873 36.026 17.829 1.00 28.59 0.007 A ATOM 3548 CD2 PHE 1 379 12.952 36.588 20.197 1.00 24.65 0.007 A ATOM 3549 CE1 PHE 1 379 14.259 36.183 17.752 1.00 26.61 0.001 A ATOM 3550 CE2 PHE 1 379 14.334 36.739 20.097 1.00 24.37 0.001 A ATOM 3551 CZ PHE 1 379 14.984 36.541 18.880 1.00 25.60 0.000 A ATOM 3552 C PHE 1 379 8.645 36.924 17.805 1.00 33.11 0.241 C ATOM 3553 O PHE 1 379 8.487 36.098 16.910 1.00 37.02 -0.271 OA ATOM 3554 N ASP 1 380 7.632 37.481 18.433 1.00 36.39 -0.345 N ATOM 3555 HN ASP 1 380 7.813 38.141 19.162 1.00 0.00 0.163 HD ATOM 3556 CA ASP 1 380 6.261 37.150 18.082 1.00 38.14 0.186 C ATOM 3557 CB ASP 1 380 5.299 37.662 19.156 1.00 40.98 0.147 C ATOM 3558 CG ASP 1 380 5.237 36.811 20.412 1.00 41.94 0.175 C ATOM 3559 OD1 ASP 1 380 5.717 35.651 20.425 1.00 43.96 -0.648 OA ATOM 3560 OD2 ASP 1 380 4.680 37.319 21.406 1.00 45.48 -0.648 OA ATOM 3561 C ASP 1 380 5.906 37.775 16.742 1.00 38.66 0.241 C ATOM 3562 O ASP 1 380 5.306 37.103 15.901 1.00 38.57 -0.271 OA ATOM 3563 N ARG 1 381 6.299 39.040 16.555 1.00 39.10 -0.346 N ATOM 3564 HN ARG 1 381 6.799 39.504 17.287 1.00 0.00 0.163 HD ATOM 3565 CA ARG 1 381 6.013 39.745 15.316 1.00 40.23 0.176 C ATOM 3566 CB ARG 1 381 6.105 41.265 15.536 1.00 39.49 0.036 C ATOM 3567 CG ARG 1 381 7.368 41.899 16.035 1.00 39.56 0.023 C ATOM 3568 CD ARG 1 381 7.046 43.364 16.242 1.00 43.84 0.138 C ATOM 3569 NE ARG 1 381 8.124 44.082 16.927 1.00 49.20 -0.227 N ATOM 3570 HE ARG 1 381 8.941 44.354 16.419 1.00 0.00 0.177 HD ATOM 3571 CZ ARG 1 381 8.142 44.433 18.218 1.00 49.87 0.665 C ATOM 3572 NH1 ARG 1 381 7.136 44.156 19.037 1.00 52.89 -0.235 N ATOM 3573 1HH1 ARG 1 381 7.182 44.433 19.997 1.00 0.00 0.174 HD ATOM 3574 2HH1 ARG 1 381 6.332 43.670 18.695 1.00 0.00 0.174 HD ATOM 3575 NH2 ARG 1 381 9.203 45.052 18.710 1.00 49.21 -0.235 N ATOM 3576 1HH2 ARG 1 381 9.225 45.318 19.674 1.00 0.00 0.174 HD ATOM 3577 2HH2 ARG 1 381 9.983 45.254 18.118 1.00 0.00 0.174 HD ATOM 3578 C ARG 1 381 6.932 39.307 14.177 1.00 40.75 0.241 C ATOM 3579 O ARG 1 381 6.577 39.505 13.003 1.00 41.49 -0.271 OA ATOM 3580 N ASN 1 382 8.105 38.753 14.471 1.00 39.82 -0.346 N ATOM 3581 HN ASN 1 382 8.433 38.752 15.416 1.00 0.00 0.163 HD ATOM 3582 CA ASN 1 382 8.911 38.150 13.427 1.00 42.05 0.185 C ATOM 3583 CB ASN 1 382 9.905 39.164 12.844 1.00 47.10 0.137 C ATOM 3584 CG ASN 1 382 10.780 38.599 11.726 1.00 50.92 0.217 C ATOM 3585 OD1 ASN 1 382 10.808 37.389 11.438 1.00 52.53 -0.274 OA ATOM 3586 ND2 ASN 1 382 11.527 39.485 11.073 1.00 53.79 -0.370 N ATOM 3587 1HD2 ASN 1 382 12.122 39.179 10.330 1.00 0.00 0.159 HD ATOM 3588 2HD2 ASN 1 382 11.488 40.451 11.330 1.00 0.00 0.159 HD ATOM 3589 C ASN 1 382 9.650 36.977 14.047 1.00 41.88 0.243 C ATOM 3590 O ASN 1 382 10.726 37.152 14.618 1.00 43.33 -0.271 OA ATOM 3591 N PRO 1 383 9.097 35.752 13.965 1.00 43.08 -0.337 N ATOM 3592 CD PRO 1 383 7.732 35.422 13.479 1.00 42.62 0.127 C ATOM 3593 CA PRO 1 383 9.737 34.522 14.481 1.00 39.53 0.179 C ATOM 3594 CB PRO 1 383 8.707 33.417 14.208 1.00 41.12 0.037 C ATOM 3595 CG PRO 1 383 7.433 34.185 14.294 1.00 44.06 0.022 C ATOM 3596 C PRO 1 383 11.101 34.211 13.873 1.00 35.08 0.241 C ATOM 3597 O PRO 1 383 11.939 33.562 14.507 1.00 35.05 -0.271 OA ATOM 3598 N GLY 1 384 11.314 34.651 12.642 1.00 32.22 -0.351 N ATOM 3599 HN GLY 1 384 10.627 35.189 12.153 1.00 0.00 0.163 HD ATOM 3600 CA GLY 1 384 12.569 34.340 12.003 1.00 32.88 0.225 C ATOM 3601 C GLY 1 384 13.562 35.462 12.173 1.00 33.36 0.236 C ATOM 3602 O GLY 1 384 14.486 35.541 11.360 1.00 39.13 -0.272 OA ATOM 3603 N LEU 1 385 13.384 36.343 13.166 1.00 30.55 -0.346 N ATOM 3604 HN LEU 1 385 12.604 36.219 13.779 1.00 0.00 0.163 HD ATOM 3605 CA LEU 1 385 14.276 37.474 13.394 1.00 29.50 0.177 C ATOM 3606 CB LEU 1 385 13.797 38.242 14.627 1.00 26.80 0.038 C ATOM 3607 CG LEU 1 385 14.523 39.508 15.095 1.00 21.20 -0.020 C ATOM 3608 CD1 LEU 1 385 14.309 40.655 14.134 1.00 18.92 0.009 C ATOM 3609 CD2 LEU 1 385 13.988 39.864 16.466 1.00 20.40 0.009 C ATOM 3610 C LEU 1 385 15.719 36.996 13.571 1.00 29.84 0.241 C ATOM 3611 O LEU 1 385 15.995 36.168 14.434 1.00 32.35 -0.271 OA ATOM 3612 N GLN 1 386 16.601 37.517 12.713 1.00 31.09 -0.346 N ATOM 3613 HN GLN 1 386 16.257 38.207 12.076 1.00 0.00 0.163 HD ATOM 3614 CA GLN 1 386 18.003 37.129 12.671 1.00 34.98 0.177 C ATOM 3615 CB GLN 1 386 18.610 37.593 11.359 1.00 40.35 0.044 C ATOM 3616 CG GLN 1 386 18.643 36.387 10.440 1.00 52.41 0.105 C ATOM 3617 CD GLN 1 386 19.314 36.644 9.102 1.00 57.27 0.215 C ATOM 3618 OE1 GLN 1 386 18.640 36.762 8.074 1.00 58.00 -0.274 OA ATOM 3619 NE2 GLN 1 386 20.642 36.737 9.087 1.00 58.07 -0.370 N ATOM 3620 1HE2 GLN 1 386 21.117 36.906 8.223 1.00 0.00 0.159 HD ATOM 3621 2HE2 GLN 1 386 21.155 36.637 9.939 1.00 0.00 0.159 HD ATOM 3622 C GLN 1 386 18.897 37.598 13.805 1.00 36.66 0.241 C ATOM 3623 O GLN 1 386 19.916 36.959 14.112 1.00 38.48 -0.271 OA ATOM 3624 N ASN 1 387 18.551 38.759 14.359 1.00 33.77 -0.346 N ATOM 3625 HN ASN 1 387 17.748 39.223 13.984 1.00 0.00 0.163 HD ATOM 3626 CA ASN 1 387 19.283 39.360 15.464 1.00 25.68 0.185 C ATOM 3627 CB ASN 1 387 20.542 40.045 14.969 1.00 19.59 0.137 C ATOM 3628 CG ASN 1 387 21.457 40.466 16.087 1.00 20.88 0.217 C ATOM 3629 OD1 ASN 1 387 21.089 41.246 16.963 1.00 22.05 -0.274 OA ATOM 3630 ND2 ASN 1 387 22.683 40.008 16.068 1.00 23.35 -0.370 N ATOM 3631 1HD2 ASN 1 387 23.320 40.266 16.795 1.00 0.00 0.159 HD ATOM 3632 2HD2 ASN 1 387 22.974 39.403 15.327 1.00 0.00 0.159 HD ATOM 3633 C ASN 1 387 18.347 40.393 16.055 1.00 26.72 0.241 C ATOM 3634 O ASN 1 387 17.682 41.112 15.309 1.00 27.58 -0.271 OA ATOM 3635 N LEU 1 388 18.353 40.460 17.372 1.00 25.79 -0.346 N ATOM 3636 HN LEU 1 388 18.977 39.844 17.849 1.00 0.00 0.163 HD ATOM 3637 CA LEU 1 388 17.544 41.339 18.198 1.00 25.93 0.177 C ATOM 3638 CB LEU 1 388 17.965 41.089 19.624 1.00 27.82 0.038 C ATOM 3639 CG LEU 1 388 16.952 41.335 20.704 1.00 32.39 -0.020 C ATOM 3640 CD1 LEU 1 388 15.820 40.312 20.535 1.00 34.35 0.009 C ATOM 3641 CD2 LEU 1 388 17.634 41.251 22.061 1.00 27.44 0.009 C ATOM 3642 C LEU 1 388 17.638 42.835 17.865 1.00 27.56 0.241 C ATOM 3643 O LEU 1 388 16.640 43.555 17.954 1.00 30.64 -0.271 OA ATOM 3644 N LEU 1 389 18.833 43.297 17.501 1.00 26.31 -0.346 N ATOM 3645 HN LEU 1 389 19.590 42.645 17.481 1.00 0.00 0.163 HD ATOM 3646 CA LEU 1 389 19.124 44.677 17.130 1.00 22.01 0.177 C ATOM 3647 CB LEU 1 389 20.639 44.818 16.993 1.00 21.49 0.038 C ATOM 3648 CG LEU 1 389 21.433 44.857 18.299 1.00 20.87 -0.020 C ATOM 3649 CD1 LEU 1 389 22.857 44.473 18.018 1.00 20.38 0.009 C ATOM 3650 CD2 LEU 1 389 21.399 46.249 18.898 1.00 19.59 0.009 C ATOM 3651 C LEU 1 389 18.428 45.097 15.839 1.00 24.18 0.241 C ATOM 3652 O LEU 1 389 18.249 46.282 15.600 1.00 26.00 -0.271 OA ATOM 3653 N LEU 1 390 18.039 44.152 14.993 1.00 26.61 -0.346 N ATOM 3654 HN LEU 1 390 18.247 43.199 15.211 1.00 0.00 0.163 HD ATOM 3655 CA LEU 1 390 17.322 44.449 13.761 1.00 30.79 0.177 C ATOM 3656 CB LEU 1 390 17.549 43.303 12.779 1.00 30.56 0.038 C ATOM 3657 CG LEU 1 390 18.671 43.443 11.739 1.00 29.58 -0.020 C ATOM 3658 CD1 LEU 1 390 19.962 43.944 12.376 1.00 31.48 0.009 C ATOM 3659 CD2 LEU 1 390 18.856 42.077 11.069 1.00 29.52 0.009 C ATOM 3660 C LEU 1 390 15.828 44.659 14.007 1.00 34.75 0.241 C ATOM 3661 O LEU 1 390 15.076 44.955 13.079 1.00 42.21 -0.271 OA ATOM 3662 N ASP 1 391 15.363 44.509 15.238 1.00 36.11 -0.346 N ATOM 3663 HN ASP 1 391 16.005 44.202 15.940 1.00 0.00 0.163 HD ATOM 3664 CA ASP 1 391 13.982 44.770 15.590 1.00 34.75 0.186 C ATOM 3665 CB ASP 1 391 13.611 43.873 16.777 1.00 33.94 0.147 C ATOM 3666 CG ASP 1 391 12.263 44.213 17.392 1.00 37.29 0.175 C ATOM 3667 OD1 ASP 1 391 11.239 43.683 16.913 1.00 34.53 -0.648 OA ATOM 3668 OD2 ASP 1 391 12.228 45.015 18.352 1.00 37.43 -0.648 OA ATOM 3669 C ASP 1 391 13.867 46.257 15.949 1.00 35.51 0.241 C ATOM 3670 O ASP 1 391 14.646 46.749 16.775 1.00 35.66 -0.271 OA ATOM 3671 N ASP 1 392 12.821 46.929 15.471 1.00 35.85 -0.345 N ATOM 3672 HN ASP 1 392 12.167 46.412 14.918 1.00 0.00 0.163 HD ATOM 3673 CA ASP 1 392 12.599 48.354 15.717 1.00 33.95 0.186 C ATOM 3674 CB ASP 1 392 11.258 48.813 15.154 1.00 39.13 0.147 C ATOM 3675 CG ASP 1 392 11.227 48.843 13.636 1.00 44.22 0.175 C ATOM 3676 OD1 ASP 1 392 12.284 48.635 12.987 1.00 44.89 -0.648 OA ATOM 3677 OD2 ASP 1 392 10.129 49.073 13.085 1.00 46.23 -0.648 OA ATOM 3678 C ASP 1 392 12.650 48.834 17.138 1.00 30.40 0.241 C ATOM 3679 O ASP 1 392 13.210 49.904 17.329 1.00 33.15 -0.271 OA ATOM 3680 N PHE 1 393 12.169 48.083 18.116 1.00 26.58 -0.346 N ATOM 3681 HN PHE 1 393 11.759 47.200 17.890 1.00 0.00 0.163 HD ATOM 3682 CA PHE 1 393 12.228 48.523 19.515 1.00 24.28 0.180 C ATOM 3683 CB PHE 1 393 11.516 47.508 20.433 1.00 23.71 0.073 C ATOM 3684 CG PHE 1 393 11.430 47.937 21.882 1.00 24.20 -0.056 A ATOM 3685 CD1 PHE 1 393 10.487 48.908 22.278 1.00 24.31 0.007 A ATOM 3686 CD2 PHE 1 393 12.382 47.491 22.824 1.00 22.74 0.007 A ATOM 3687 CE1 PHE 1 393 10.509 49.418 23.586 1.00 30.45 0.001 A ATOM 3688 CE2 PHE 1 393 12.406 47.998 24.121 1.00 21.69 0.001 A ATOM 3689 CZ PHE 1 393 11.470 48.964 24.503 1.00 28.75 0.000 A ATOM 3690 C PHE 1 393 13.675 48.695 19.998 1.00 25.68 0.241 C ATOM 3691 O PHE 1 393 14.038 49.711 20.590 1.00 25.24 -0.271 OA ATOM 3692 N PHE 1 394 14.489 47.699 19.687 1.00 23.97 -0.346 N ATOM 3693 HN PHE 1 394 14.131 46.951 19.128 1.00 0.00 0.163 HD ATOM 3694 CA PHE 1 394 15.866 47.669 20.132 1.00 26.16 0.180 C ATOM 3695 CB PHE 1 394 16.387 46.234 20.032 1.00 22.76 0.073 C ATOM 3696 CG PHE 1 394 15.566 45.363 20.949 1.00 22.40 -0.056 A ATOM 3697 CD1 PHE 1 394 15.708 45.469 22.343 1.00 21.66 0.007 A ATOM 3698 CD2 PHE 1 394 14.534 44.555 20.436 1.00 22.57 0.007 A ATOM 3699 CE1 PHE 1 394 14.835 44.789 23.200 1.00 22.60 0.001 A ATOM 3700 CE2 PHE 1 394 13.666 43.879 21.293 1.00 24.98 0.001 A ATOM 3701 CZ PHE 1 394 13.813 43.996 22.677 1.00 24.41 0.000 A ATOM 3702 C PHE 1 394 16.697 48.643 19.318 1.00 28.66 0.241 C ATOM 3703 O PHE 1 394 17.533 49.358 19.887 1.00 31.08 -0.271 OA ATOM 3704 N LYS 1 395 16.378 48.725 18.035 1.00 29.75 -0.346 N ATOM 3705 HN LYS 1 395 15.680 48.089 17.706 1.00 0.00 0.163 HD ATOM 3706 CA LYS 1 395 16.982 49.672 17.115 1.00 30.26 0.176 C ATOM 3707 CB LYS 1 395 16.248 49.512 15.761 1.00 35.55 0.035 C ATOM 3708 CG LYS 1 395 16.036 50.683 14.803 1.00 37.99 0.004 C ATOM 3709 CD LYS 1 395 17.292 50.996 14.024 1.00 44.04 0.027 C ATOM 3710 CE LYS 1 395 17.152 52.325 13.308 1.00 45.90 0.229 C ATOM 3711 NZ LYS 1 395 17.308 53.459 14.255 1.00 50.83 -0.079 N ATOM 3712 HZ1 LYS 1 395 17.208 54.357 13.740 1.00 0.00 0.274 HD ATOM 3713 HZ2 LYS 1 395 16.576 53.398 14.992 1.00 0.00 0.274 HD ATOM 3714 HZ3 LYS 1 395 18.249 53.415 14.696 1.00 0.00 0.274 HD ATOM 3715 C LYS 1 395 16.826 51.062 17.734 1.00 29.05 0.241 C ATOM 3716 O LYS 1 395 17.827 51.714 18.043 1.00 29.38 -0.271 OA ATOM 3717 N SER 1 396 15.595 51.454 18.036 1.00 27.13 -0.344 N ATOM 3718 HN SER 1 396 14.845 50.813 17.873 1.00 0.00 0.163 HD ATOM 3719 CA SER 1 396 15.314 52.770 18.588 1.00 30.30 0.200 C ATOM 3720 CB SER 1 396 13.802 52.990 18.593 1.00 30.72 0.199 C ATOM 3721 OG SER 1 396 13.298 52.891 17.272 1.00 35.63 -0.398 OA ATOM 3722 HG SER 1 396 12.362 53.034 17.326 1.00 0.00 0.209 HD ATOM 3723 C SER 1 396 15.870 53.020 19.979 1.00 26.22 0.243 C ATOM 3724 O SER 1 396 16.325 54.137 20.244 1.00 26.13 -0.271 OA ATOM 3725 N ALA 1 397 15.841 52.006 20.835 1.00 25.26 -0.346 N ATOM 3726 HN ALA 1 397 15.418 51.157 20.517 1.00 0.00 0.163 HD ATOM 3727 CA ALA 1 397 16.390 52.082 22.191 1.00 26.59 0.172 C ATOM 3728 CB ALA 1 397 16.098 50.770 22.901 1.00 26.76 0.042 C ATOM 3729 C ALA 1 397 17.895 52.357 22.170 1.00 27.73 0.240 C ATOM 3730 O ALA 1 397 18.351 53.332 22.771 1.00 29.96 -0.271 OA ATOM 3731 N VAL 1 398 18.659 51.576 21.407 1.00 30.53 -0.346 N ATOM 3732 HN VAL 1 398 18.222 50.841 20.889 1.00 0.00 0.163 HD ATOM 3733 CA VAL 1 398 20.106 51.747 21.294 1.00 27.46 0.180 C ATOM 3734 CB VAL 1 398 20.687 50.605 20.424 1.00 23.29 0.009 C ATOM 3735 CG1 VAL 1 398 22.146 50.807 20.130 1.00 21.62 0.012 C ATOM 3736 CG2 VAL 1 398 20.597 49.317 21.197 1.00 23.86 0.012 C ATOM 3737 C VAL 1 398 20.378 53.118 20.670 1.00 30.60 0.241 C ATOM 3738 O VAL 1 398 21.218 53.846 21.218 1.00 28.31 -0.271 OA ATOM 3739 N GLU 1 399 19.635 53.482 19.609 1.00 34.05 -0.346 N ATOM 3740 HN GLU 1 399 18.957 52.822 19.286 1.00 0.00 0.163 HD ATOM 3741 CA GLU 1 399 19.777 54.768 18.930 1.00 40.85 0.177 C ATOM 3742 CB GLU 1 399 18.774 54.862 17.765 1.00 46.93 0.045 C ATOM 3743 CG GLU 1 399 18.929 56.126 16.898 1.00 56.49 0.116 C ATOM 3744 CD GLU 1 399 17.849 56.333 15.841 1.00 61.90 0.172 C ATOM 3745 OE1 GLU 1 399 16.642 56.203 16.158 1.00 64.82 -0.648 OA ATOM 3746 OE2 GLU 1 399 18.208 56.626 14.680 1.00 63.32 -0.648 OA ATOM 3747 C GLU 1 399 19.563 55.952 19.884 1.00 38.79 0.241 C ATOM 3748 O GLU 1 399 20.281 56.958 19.808 1.00 41.10 -0.271 OA ATOM 3749 N ASN 1 400 18.631 55.813 20.808 1.00 35.88 -0.346 N ATOM 3750 HN ASN 1 400 18.107 54.961 20.808 1.00 0.00 0.163 HD ATOM 3751 CA ASN 1 400 18.348 56.836 21.804 1.00 39.26 0.185 C ATOM 3752 CB ASN 1 400 17.024 56.489 22.463 1.00 42.01 0.137 C ATOM 3753 CG ASN 1 400 16.081 57.668 22.403 1.00 47.95 0.217 C ATOM 3754 OD1 ASN 1 400 16.107 58.528 23.279 1.00 52.26 -0.274 OA ATOM 3755 ND2 ASN 1 400 15.191 57.763 21.421 1.00 46.73 -0.370 N ATOM 3756 1HD2 ASN 1 400 14.571 58.547 21.389 1.00 0.00 0.159 HD ATOM 3757 2HD2 ASN 1 400 15.148 57.050 20.721 1.00 0.00 0.159 HD ATOM 3758 C ASN 1 400 19.458 56.952 22.854 1.00 40.26 0.241 C ATOM 3759 O ASN 1 400 19.859 58.056 23.230 1.00 43.16 -0.271 OA ATOM 3760 N CYS 1 401 19.990 55.803 23.278 1.00 38.74 -0.345 N ATOM 3761 HN CYS 1 401 19.624 54.978 22.848 1.00 0.00 0.163 HD ATOM 3762 CA CYS 1 401 21.037 55.690 24.297 1.00 33.68 0.185 C ATOM 3763 CB CYS 1 401 21.070 54.287 24.833 1.00 33.51 0.105 C ATOM 3764 SG CYS 1 401 19.541 53.768 25.620 1.00 35.63 -0.180 SA ATOM 3765 HG CYS 1 401 19.671 52.514 26.061 1.00 0.00 0.101 HD ATOM 3766 C CYS 1 401 22.460 56.030 23.887 1.00 33.08 0.241 C ATOM 3767 O CYS 1 401 23.309 56.320 24.744 1.00 33.03 -0.271 OA ATOM 3768 N GLN 1 402 22.706 55.943 22.585 1.00 33.31 -0.346 N ATOM 3769 HN GLN 1 402 21.920 55.708 22.014 1.00 0.00 0.163 HD ATOM 3770 CA GLN 1 402 24.007 56.163 21.970 1.00 33.43 0.177 C ATOM 3771 CB GLN 1 402 23.859 56.439 20.490 1.00 34.19 0.044 C ATOM 3772 CG GLN 1 402 24.371 55.295 19.655 1.00 36.28 0.105 C ATOM 3773 CD GLN 1 402 24.799 55.807 18.306 1.00 35.90 0.215 C ATOM 3774 OE1 GLN 1 402 25.989 55.908 18.031 1.00 34.50 -0.274 OA ATOM 3775 NE2 GLN 1 402 23.859 56.160 17.452 1.00 39.44 -0.370 N ATOM 3776 1HE2 GLN 1 402 24.114 56.504 16.548 1.00 0.00 0.159 HD ATOM 3777 2HE2 GLN 1 402 22.897 56.082 17.714 1.00 0.00 0.159 HD ATOM 3778 C GLN 1 402 24.874 57.276 22.529 1.00 34.14 0.241 C ATOM 3779 O GLN 1 402 26.052 57.040 22.822 1.00 39.25 -0.271 OA ATOM 3780 N ASP 1 403 24.320 58.457 22.725 1.00 33.42 -0.346 N ATOM 3781 HN ASP 1 403 23.344 58.572 22.539 1.00 0.00 0.163 HD ATOM 3782 CA ASP 1 403 25.102 59.585 23.204 1.00 35.90 0.186 C ATOM 3783 CB ASP 1 403 24.222 60.821 23.129 1.00 42.44 0.147 C ATOM 3784 CG ASP 1 403 24.894 61.883 22.306 1.00 48.94 0.175 C ATOM 3785 OD1 ASP 1 403 25.798 62.561 22.850 1.00 52.67 -0.648 OA ATOM 3786 OD2 ASP 1 403 24.519 62.026 21.121 1.00 53.30 -0.648 OA ATOM 3787 C ASP 1 403 25.662 59.396 24.622 1.00 33.17 0.241 C ATOM 3788 O ASP 1 403 26.881 59.485 24.858 1.00 28.52 -0.271 OA ATOM 3789 N SER 1 404 24.729 59.068 25.500 1.00 29.86 -0.344 N ATOM 3790 HN SER 1 404 23.799 58.984 25.143 1.00 0.00 0.163 HD ATOM 3791 CA SER 1 404 24.985 58.833 26.907 1.00 32.67 0.200 C ATOM 3792 CB SER 1 404 23.672 58.487 27.590 1.00 31.48 0.199 C ATOM 3793 OG SER 1 404 22.851 59.644 27.568 1.00 28.45 -0.398 OA ATOM 3794 HG SER 1 404 22.039 59.410 27.997 1.00 0.00 0.209 HD ATOM 3795 C SER 1 404 26.003 57.721 27.085 1.00 31.77 0.243 C ATOM 3796 O SER 1 404 27.002 57.937 27.770 1.00 34.41 -0.271 OA ATOM 3797 N TRP 1 405 25.766 56.631 26.356 1.00 27.77 -0.346 N ATOM 3798 HN TRP 1 405 24.930 56.645 25.807 1.00 0.00 0.163 HD ATOM 3799 CA TRP 1 405 26.630 55.468 26.322 1.00 22.47 0.181 C ATOM 3800 CB TRP 1 405 26.008 54.462 25.355 1.00 21.62 0.075 C ATOM 3801 CG TRP 1 405 26.594 53.075 25.298 1.00 19.62 -0.028 A ATOM 3802 CD2 TRP 1 405 26.289 52.097 24.291 1.00 18.29 -0.002 A ATOM 3803 CE2 TRP 1 405 26.919 50.873 24.662 1.00 14.54 0.042 A ATOM 3804 CE3 TRP 1 405 25.518 52.153 23.104 1.00 18.21 0.014 C ATOM 3805 CD1 TRP 1 405 27.389 52.435 26.214 1.00 17.47 0.096 A ATOM 3806 NE1 TRP 1 405 27.578 51.127 25.837 1.00 16.32 -0.365 N ATOM 3807 HE1 TRP 1 405 28.115 50.496 26.361 1.00 0.00 0.165 HD ATOM 3808 CZ2 TRP 1 405 26.798 49.713 23.877 1.00 12.85 0.030 A ATOM 3809 CZ3 TRP 1 405 25.409 50.992 22.338 1.00 16.06 0.001 A ATOM 3810 CH2 TRP 1 405 26.042 49.794 22.731 1.00 9.81 0.002 A ATOM 3811 C TRP 1 405 28.039 55.891 25.897 1.00 21.42 0.241 C ATOM 3812 O TRP 1 405 28.955 55.673 26.688 1.00 22.87 -0.271 OA ATOM 3813 N ARG 1 406 28.261 56.565 24.766 1.00 22.00 -0.346 N ATOM 3814 HN ARG 1 406 27.482 56.772 24.175 1.00 0.00 0.163 HD ATOM 3815 CA ARG 1 406 29.602 57.000 24.380 1.00 20.84 0.176 C ATOM 3816 CB ARG 1 406 29.581 57.711 23.037 1.00 17.36 0.036 C ATOM 3817 CG ARG 1 406 29.254 56.678 21.980 1.00 19.53 0.023 C ATOM 3818 CD ARG 1 406 29.387 57.179 20.561 1.00 16.57 0.138 C ATOM 3819 NE ARG 1 406 28.730 56.281 19.607 1.00 18.25 -0.227 N ATOM 3820 HE ARG 1 406 27.829 56.516 19.242 1.00 0.00 0.177 HD ATOM 3821 CZ ARG 1 406 29.184 55.112 19.115 1.00 16.10 0.665 C ATOM 3822 NH1 ARG 1 406 30.347 54.580 19.441 1.00 13.86 -0.235 N ATOM 3823 1HH1 ARG 1 406 30.628 53.708 19.041 1.00 0.00 0.174 HD ATOM 3824 2HH1 ARG 1 406 30.948 55.049 20.089 1.00 0.00 0.174 HD ATOM 3825 NH2 ARG 1 406 28.439 54.452 18.257 1.00 11.92 -0.235 N ATOM 3826 1HH2 ARG 1 406 28.760 53.583 17.881 1.00 0.00 0.174 HD ATOM 3827 2HH2 ARG 1 406 27.551 54.819 17.980 1.00 0.00 0.174 HD ATOM 3828 C ARG 1 406 30.220 57.931 25.418 1.00 24.70 0.241 C ATOM 3829 O ARG 1 406 31.394 57.750 25.762 1.00 25.14 -0.271 OA ATOM 3830 N ARG 1 407 29.420 58.823 25.994 1.00 27.04 -0.346 N ATOM 3831 HN ARG 1 407 28.463 58.842 25.705 1.00 0.00 0.163 HD ATOM 3832 CA ARG 1 407 29.889 59.758 27.017 1.00 28.69 0.176 C ATOM 3833 CB ARG 1 407 28.770 60.774 27.253 1.00 29.56 0.036 C ATOM 3834 CG ARG 1 407 29.079 61.983 28.116 1.00 32.51 0.023 C ATOM 3835 CD ARG 1 407 27.795 62.778 28.337 1.00 34.19 0.138 C ATOM 3836 NE ARG 1 407 27.238 63.380 27.127 1.00 38.77 -0.227 N ATOM 3837 HE ARG 1 407 27.828 63.912 26.519 1.00 0.00 0.177 HD ATOM 3838 CZ ARG 1 407 25.968 63.294 26.725 1.00 44.72 0.665 C ATOM 3839 NH1 ARG 1 407 25.052 62.624 27.412 1.00 46.01 -0.235 N ATOM 3840 1HH1 ARG 1 407 24.110 62.581 27.080 1.00 0.00 0.174 HD ATOM 3841 2HH1 ARG 1 407 25.304 62.162 28.262 1.00 0.00 0.174 HD ATOM 3842 NH2 ARG 1 407 25.582 63.909 25.612 1.00 51.11 -0.235 N ATOM 3843 1HH2 ARG 1 407 24.631 63.845 25.310 1.00 0.00 0.174 HD ATOM 3844 2HH2 ARG 1 407 26.243 64.435 25.077 1.00 0.00 0.174 HD ATOM 3845 C ARG 1 407 30.294 59.055 28.328 1.00 27.57 0.241 C ATOM 3846 O ARG 1 407 31.265 59.454 28.994 1.00 32.52 -0.271 OA ATOM 3847 N ALA 1 408 29.591 58.008 28.734 1.00 21.24 -0.346 N ATOM 3848 HN ALA 1 408 28.814 57.720 28.175 1.00 0.00 0.163 HD ATOM 3849 CA ALA 1 408 29.915 57.281 29.950 1.00 21.41 0.172 C ATOM 3850 CB ALA 1 408 28.725 56.405 30.305 1.00 22.85 0.042 C ATOM 3851 C ALA 1 408 31.190 56.454 29.734 1.00 22.07 0.240 C ATOM 3852 O ALA 1 408 32.028 56.381 30.640 1.00 24.37 -0.271 OA ATOM 3853 N ILE 1 409 31.388 55.862 28.555 1.00 23.29 -0.346 N ATOM 3854 HN ILE 1 409 30.677 55.945 27.857 1.00 0.00 0.163 HD ATOM 3855 CA ILE 1 409 32.606 55.104 28.266 1.00 21.36 0.180 C ATOM 3856 CB ILE 1 409 32.637 54.448 26.866 1.00 23.17 0.013 C ATOM 3857 CG2 ILE 1 409 33.839 53.535 26.816 1.00 24.45 0.012 C ATOM 3858 CG1 ILE 1 409 31.377 53.642 26.568 1.00 24.96 0.002 C ATOM 3859 CD1 ILE 1 409 31.406 52.992 25.184 1.00 0.00 0.005 C ATOM 3860 C ILE 1 409 33.763 56.114 28.292 1.00 20.50 0.241 C ATOM 3861 O ILE 1 409 34.666 55.907 29.109 1.00 24.09 -0.271 OA ATOM 3862 N SER 1 410 33.751 57.201 27.519 1.00 18.82 -0.344 N ATOM 3863 HN SER 1 410 32.943 57.363 26.952 1.00 0.00 0.163 HD ATOM 3864 CA SER 1 410 34.862 58.139 27.480 1.00 22.72 0.200 C ATOM 3865 CB SER 1 410 34.544 59.250 26.484 1.00 22.86 0.199 C ATOM 3866 OG SER 1 410 33.267 59.759 26.828 1.00 36.83 -0.398 OA ATOM 3867 HG SER 1 410 33.072 60.449 26.207 1.00 0.00 0.209 HD ATOM 3868 C SER 1 410 35.166 58.730 28.860 1.00 21.62 0.243 C ATOM 3869 O SER 1 410 36.350 58.843 29.198 1.00 23.65 -0.271 OA ATOM 3870 N THR 1 411 34.171 59.071 29.669 1.00 18.63 -0.344 N ATOM 3871 HN THR 1 411 33.224 58.998 29.355 1.00 0.00 0.163 HD ATOM 3872 CA THR 1 411 34.452 59.550 31.010 1.00 20.22 0.205 C ATOM 3873 CB THR 1 411 33.127 60.114 31.579 1.00 22.43 0.146 C ATOM 3874 OG1 THR 1 411 32.681 61.202 30.752 1.00 29.58 -0.393 OA ATOM 3875 HG1 THR 1 411 31.872 61.518 31.131 1.00 0.00 0.210 HD ATOM 3876 CG2 THR 1 411 33.318 60.742 32.937 1.00 24.56 0.042 C ATOM 3877 C THR 1 411 35.068 58.429 31.880 1.00 19.64 0.243 C ATOM 3878 O THR 1 411 36.038 58.694 32.614 1.00 17.29 -0.271 OA ATOM 3879 N GLY 1 412 34.622 57.175 31.766 1.00 17.93 -0.350 N ATOM 3880 HN GLY 1 412 33.886 57.003 31.111 1.00 0.00 0.163 HD ATOM 3881 CA GLY 1 412 35.167 56.067 32.556 1.00 16.19 0.225 C ATOM 3882 C GLY 1 412 36.634 55.830 32.203 1.00 18.58 0.236 C ATOM 3883 O GLY 1 412 37.511 55.710 33.078 1.00 19.27 -0.272 OA ATOM 3884 N VAL 1 413 36.886 55.850 30.895 1.00 16.95 -0.346 N ATOM 3885 HN VAL 1 413 36.105 55.933 30.278 1.00 0.00 0.163 HD ATOM 3886 CA VAL 1 413 38.220 55.760 30.290 1.00 21.41 0.180 C ATOM 3887 CB VAL 1 413 38.134 55.872 28.737 1.00 20.71 0.009 C ATOM 3888 CG1 VAL 1 413 39.448 56.191 28.040 1.00 17.64 0.012 C ATOM 3889 CG2 VAL 1 413 37.673 54.502 28.269 1.00 22.59 0.012 C ATOM 3890 C VAL 1 413 39.115 56.878 30.814 1.00 25.19 0.241 C ATOM 3891 O VAL 1 413 40.247 56.588 31.182 1.00 25.65 -0.271 OA ATOM 3892 N GLN 1 414 38.630 58.114 30.866 1.00 27.69 -0.346 N ATOM 3893 HN GLN 1 414 37.698 58.253 30.531 1.00 0.00 0.163 HD ATOM 3894 CA GLN 1 414 39.393 59.249 31.384 1.00 33.38 0.177 C ATOM 3895 CB GLN 1 414 38.553 60.516 31.285 1.00 37.41 0.044 C ATOM 3896 CG GLN 1 414 39.344 61.720 30.850 1.00 44.62 0.105 C ATOM 3897 CD GLN 1 414 39.603 61.677 29.358 1.00 48.66 0.215 C ATOM 3898 OE1 GLN 1 414 38.777 62.185 28.593 1.00 51.48 -0.274 OA ATOM 3899 NE2 GLN 1 414 40.725 61.109 28.928 1.00 46.89 -0.370 N ATOM 3900 1HE2 GLN 1 414 40.916 61.070 27.947 1.00 0.00 0.159 HD ATOM 3901 2HE2 GLN 1 414 41.370 60.725 29.588 1.00 0.00 0.159 HD ATOM 3902 C GLN 1 414 39.827 59.072 32.844 1.00 32.25 0.241 C ATOM 3903 O GLN 1 414 40.982 59.319 33.193 1.00 34.36 -0.271 OA ATOM 3904 N ALA 1 415 38.868 58.672 33.670 1.00 29.48 -0.346 N ATOM 3905 HN ALA 1 415 37.976 58.490 33.257 1.00 0.00 0.163 HD ATOM 3906 CA ALA 1 415 39.051 58.493 35.100 1.00 26.95 0.172 C ATOM 3907 CB ALA 1 415 37.687 58.641 35.750 1.00 28.21 0.042 C ATOM 3908 C ALA 1 415 39.686 57.161 35.469 1.00 26.03 0.240 C ATOM 3909 O ALA 1 415 39.978 56.971 36.647 1.00 28.42 -0.271 OA ATOM 3910 N GLY 1 416 39.847 56.222 34.533 1.00 23.45 -0.351 N ATOM 3911 HN GLY 1 416 39.494 56.429 33.621 1.00 0.00 0.163 HD ATOM 3912 CA GLY 1 416 40.500 54.942 34.784 1.00 18.54 0.225 C ATOM 3913 C GLY 1 416 39.639 53.879 35.456 1.00 18.39 0.236 C ATOM 3914 O GLY 1 416 40.138 52.985 36.157 1.00 16.13 -0.272 OA ATOM 3915 N ILE 1 417 38.330 53.963 35.282 1.00 19.09 -0.346 N ATOM 3916 HN ILE 1 417 37.961 54.720 34.742 1.00 0.00 0.163 HD ATOM 3917 CA ILE 1 417 37.430 52.982 35.858 1.00 17.67 0.180 C ATOM 3918 CB ILE 1 417 36.039 53.631 36.214 1.00 19.72 0.013 C ATOM 3919 CG2 ILE 1 417 35.005 52.537 36.437 1.00 19.78 0.012 C ATOM 3920 CG1 ILE 1 417 36.096 54.381 37.557 1.00 21.71 0.002 C ATOM 3921 CD1 ILE 1 417 34.760 55.023 37.931 1.00 0.00 0.005 C ATOM 3922 C ILE 1 417 37.296 51.882 34.789 1.00 19.55 0.243 C ATOM 3923 O ILE 1 417 36.984 52.157 33.616 1.00 21.96 -0.271 OA ATOM 3924 N PRO 1 418 37.612 50.635 35.191 1.00 15.81 -0.337 N ATOM 3925 CD PRO 1 418 38.047 50.200 36.542 1.00 16.48 0.127 C ATOM 3926 CA PRO 1 418 37.569 49.487 34.301 1.00 17.35 0.179 C ATOM 3927 CB PRO 1 418 38.274 48.421 35.136 1.00 16.14 0.037 C ATOM 3928 CG PRO 1 418 37.780 48.731 36.523 1.00 10.62 0.022 C ATOM 3929 C PRO 1 418 36.131 49.169 33.872 1.00 18.70 0.241 C ATOM 3930 O PRO 1 418 35.244 48.975 34.726 1.00 19.40 -0.271 OA ATOM 3931 N MET 1 419 35.847 49.146 32.578 1.00 14.68 -0.346 N ATOM 3932 HN MET 1 419 36.564 49.358 31.914 1.00 0.00 0.163 HD ATOM 3933 CA MET 1 419 34.506 48.816 32.115 1.00 16.20 0.177 C ATOM 3934 CB MET 1 419 33.869 50.061 31.494 1.00 14.80 0.045 C ATOM 3935 CG MET 1 419 33.683 51.147 32.538 1.00 17.33 0.076 C ATOM 3936 SD MET 1 419 33.493 52.760 31.792 1.00 21.71 -0.173 SA ATOM 3937 CE MET 1 419 35.025 52.785 30.870 1.00 8.55 0.089 C ATOM 3938 C MET 1 419 34.542 47.665 31.117 1.00 21.62 0.243 C ATOM 3939 O MET 1 419 34.019 47.840 30.019 1.00 22.19 -0.271 OA ATOM 3940 N PRO 1 420 35.060 46.441 31.423 1.00 24.45 -0.337 N ATOM 3941 CD PRO 1 420 35.557 45.962 32.732 1.00 19.17 0.127 C ATOM 3942 CA PRO 1 420 35.202 45.355 30.418 1.00 20.98 0.179 C ATOM 3943 CB PRO 1 420 35.734 44.150 31.235 1.00 20.42 0.037 C ATOM 3944 CG PRO 1 420 35.307 44.481 32.618 1.00 18.92 0.022 C ATOM 3945 C PRO 1 420 33.940 45.040 29.616 1.00 19.67 0.241 C ATOM 3946 O PRO 1 420 33.985 44.835 28.406 1.00 20.80 -0.271 OA ATOM 3947 N CYS 1 421 32.784 45.085 30.253 1.00 19.34 -0.345 N ATOM 3948 HN CYS 1 421 32.764 45.319 31.225 1.00 0.00 0.163 HD ATOM 3949 CA CYS 1 421 31.540 44.797 29.552 1.00 21.16 0.185 C ATOM 3950 CB CYS 1 421 30.563 44.157 30.538 1.00 20.54 0.105 C ATOM 3951 SG CYS 1 421 31.107 42.460 30.831 1.00 22.41 -0.180 SA ATOM 3952 HG CYS 1 421 30.274 41.868 31.690 1.00 0.00 0.101 HD ATOM 3953 C CYS 1 421 30.890 45.970 28.850 1.00 19.82 0.241 C ATOM 3954 O CYS 1 421 30.337 45.752 27.770 1.00 21.50 -0.271 OA ATOM 3955 N PHE 1 422 31.000 47.185 29.389 1.00 16.79 -0.346 N ATOM 3956 HN PHE 1 422 31.478 47.273 30.263 1.00 0.00 0.163 HD ATOM 3957 CA PHE 1 422 30.447 48.371 28.742 1.00 15.59 0.180 C ATOM 3958 CB PHE 1 422 30.534 49.633 29.610 1.00 16.06 0.073 C ATOM 3959 CG PHE 1 422 29.420 49.936 30.607 1.00 20.76 -0.056 A ATOM 3960 CD1 PHE 1 422 28.364 49.045 30.877 1.00 19.50 0.007 A ATOM 3961 CD2 PHE 1 422 29.457 51.147 31.340 1.00 23.30 0.007 A ATOM 3962 CE1 PHE 1 422 27.389 49.340 31.832 1.00 15.92 0.001 A ATOM 3963 CE2 PHE 1 422 28.473 51.436 32.298 1.00 21.99 0.001 A ATOM 3964 CZ PHE 1 422 27.440 50.529 32.542 1.00 18.31 0.000 A ATOM 3965 C PHE 1 422 31.246 48.655 27.475 1.00 16.85 0.241 C ATOM 3966 O PHE 1 422 30.651 48.967 26.430 1.00 21.01 -0.271 OA ATOM 3967 N THR 1 423 32.566 48.493 27.514 1.00 12.49 -0.344 N ATOM 3968 HN THR 1 423 32.986 48.166 28.361 1.00 0.00 0.163 HD ATOM 3969 CA THR 1 423 33.398 48.780 26.361 1.00 15.57 0.205 C ATOM 3970 CB THR 1 423 34.883 48.839 26.748 1.00 14.97 0.146 C ATOM 3971 OG1 THR 1 423 35.261 47.679 27.508 1.00 20.73 -0.393 OA ATOM 3972 HG1 THR 1 423 36.181 47.776 27.714 1.00 0.00 0.210 HD ATOM 3973 CG2 THR 1 423 35.126 50.093 27.565 1.00 17.60 0.042 C ATOM 3974 C THR 1 423 33.203 47.723 25.280 1.00 17.94 0.243 C ATOM 3975 O THR 1 423 32.998 48.106 24.110 1.00 19.20 -0.271 OA ATOM 3976 N THR 1 424 33.177 46.432 25.667 1.00 14.34 -0.344 N ATOM 3977 HN THR 1 424 33.261 46.178 26.631 1.00 0.00 0.163 HD ATOM 3978 CA THR 1 424 33.023 45.392 24.653 1.00 14.63 0.205 C ATOM 3979 CB THR 1 424 33.271 43.942 25.273 1.00 14.76 0.146 C ATOM 3980 OG1 THR 1 424 33.481 43.048 24.166 1.00 12.94 -0.393 OA ATOM 3981 HG1 THR 1 424 33.628 42.187 24.535 1.00 0.00 0.210 HD ATOM 3982 CG2 THR 1 424 32.138 43.409 26.145 1.00 7.32 0.042 C ATOM 3983 C THR 1 424 31.648 45.491 23.993 1.00 13.85 0.243 C ATOM 3984 O THR 1 424 31.560 45.208 22.797 1.00 15.76 -0.271 OA ATOM 3985 N ALA 1 425 30.610 45.966 24.678 1.00 8.82 -0.346 N ATOM 3986 HN ALA 1 425 30.729 46.229 25.635 1.00 0.00 0.163 HD ATOM 3987 CA ALA 1 425 29.301 46.106 24.044 1.00 11.76 0.172 C ATOM 3988 CB ALA 1 425 28.266 46.457 25.094 1.00 11.55 0.042 C ATOM 3989 C ALA 1 425 29.350 47.188 22.971 1.00 11.46 0.240 C ATOM 3990 O ALA 1 425 28.805 46.985 21.889 1.00 7.45 -0.271 OA ATOM 3991 N LEU 1 426 30.038 48.307 23.227 1.00 17.99 -0.346 N ATOM 3992 HN LEU 1 426 30.501 48.412 24.107 1.00 0.00 0.163 HD ATOM 3993 CA LEU 1 426 30.119 49.372 22.239 1.00 19.75 0.177 C ATOM 3994 CB LEU 1 426 30.748 50.661 22.817 1.00 19.97 0.038 C ATOM 3995 CG LEU 1 426 30.602 51.941 21.955 1.00 19.52 -0.020 C ATOM 3996 CD1 LEU 1 426 29.141 52.190 21.612 1.00 16.64 0.009 C ATOM 3997 CD2 LEU 1 426 31.142 53.126 22.720 1.00 16.92 0.009 C ATOM 3998 C LEU 1 426 30.970 48.866 21.093 1.00 18.83 0.241 C ATOM 3999 O LEU 1 426 30.518 49.045 19.959 1.00 23.25 -0.271 OA ATOM 4000 N SER 1 427 32.106 48.214 21.328 1.00 17.77 -0.344 N ATOM 4001 HN SER 1 427 32.386 48.134 22.285 1.00 0.00 0.163 HD ATOM 4002 CA SER 1 427 32.938 47.626 20.274 1.00 18.54 0.200 C ATOM 4003 CB SER 1 427 34.080 46.881 20.938 1.00 22.23 0.199 C ATOM 4004 OG SER 1 427 34.801 47.721 21.833 1.00 24.29 -0.398 OA ATOM 4005 HG SER 1 427 35.493 47.191 22.207 1.00 0.00 0.209 HD ATOM 4006 C SER 1 427 32.172 46.682 19.342 1.00 18.28 0.243 C ATOM 4007 O SER 1 427 32.292 46.793 18.113 1.00 20.59 -0.271 OA ATOM 4008 N PHE 1 428 31.354 45.812 19.919 1.00 19.34 -0.346 N ATOM 4009 HN PHE 1 428 31.331 45.807 20.919 1.00 0.00 0.163 HD ATOM 4010 CA PHE 1 428 30.511 44.890 19.171 1.00 20.19 0.180 C ATOM 4011 CB PHE 1 428 29.790 43.912 20.111 1.00 17.68 0.073 C ATOM 4012 CG PHE 1 428 28.960 42.908 19.366 1.00 16.51 -0.056 A ATOM 4013 CD1 PHE 1 428 29.579 41.834 18.704 1.00 19.18 0.007 A ATOM 4014 CD2 PHE 1 428 27.577 43.102 19.213 1.00 18.70 0.007 A ATOM 4015 CE1 PHE 1 428 28.825 40.981 17.904 1.00 15.31 0.001 A ATOM 4016 CE2 PHE 1 428 26.830 42.246 18.413 1.00 17.14 0.001 A ATOM 4017 CZ PHE 1 428 27.457 41.186 17.756 1.00 19.19 0.000 A ATOM 4018 C PHE 1 428 29.483 45.717 18.407 1.00 20.30 0.241 C ATOM 4019 O PHE 1 428 29.336 45.483 17.216 1.00 21.54 -0.271 OA ATOM 4020 N TYR 1 429 28.793 46.668 19.021 1.00 20.63 -0.346 N ATOM 4021 HN TYR 1 429 28.974 46.797 19.996 1.00 0.00 0.163 HD ATOM 4022 CA TYR 1 429 27.808 47.510 18.349 1.00 20.33 0.180 C ATOM 4023 CB TYR 1 429 27.267 48.583 19.300 1.00 17.11 0.073 C ATOM 4024 CG TYR 1 429 26.131 49.351 18.646 1.00 21.30 -0.056 A ATOM 4025 CD1 TYR 1 429 25.006 48.648 18.162 1.00 21.39 0.010 A ATOM 4026 CE1 TYR 1 429 24.036 49.294 17.389 1.00 24.81 0.037 A ATOM 4027 CD2 TYR 1 429 26.271 50.718 18.332 1.00 21.09 0.010 A ATOM 4028 CE2 TYR 1 429 25.310 51.367 17.560 1.00 24.70 0.037 A ATOM 4029 CZ TYR 1 429 24.196 50.651 17.076 1.00 25.20 0.065 A ATOM 4030 OH TYR 1 429 23.267 51.280 16.256 1.00 23.89 -0.361 OA ATOM 4031 HH TYR 1 429 23.512 52.188 16.139 1.00 0.00 0.217 HD ATOM 4032 C TYR 1 429 28.386 48.208 17.110 1.00 20.33 0.241 C ATOM 4033 O TYR 1 429 27.815 48.106 16.016 1.00 21.53 -0.271 OA ATOM 4034 N ASP 1 430 29.518 48.873 17.256 1.00 14.57 -0.346 N ATOM 4035 HN ASP 1 430 29.928 48.925 18.166 1.00 0.00 0.163 HD ATOM 4036 CA ASP 1 430 30.169 49.522 16.134 1.00 19.73 0.186 C ATOM 4037 CB ASP 1 430 31.267 50.456 16.669 1.00 19.30 0.147 C ATOM 4038 CG ASP 1 430 30.762 51.672 17.434 1.00 21.96 0.175 C ATOM 4039 OD1 ASP 1 430 29.613 52.118 17.210 1.00 22.17 -0.648 OA ATOM 4040 OD2 ASP 1 430 31.525 52.190 18.273 1.00 21.59 -0.648 OA ATOM 4041 C ASP 1 430 30.752 48.526 15.123 1.00 19.94 0.241 C ATOM 4042 O ASP 1 430 30.853 48.846 13.928 1.00 21.01 -0.271 OA ATOM 4043 N GLY 1 431 31.118 47.331 15.581 1.00 18.82 -0.351 N ATOM 4044 HN GLY 1 431 31.031 47.167 16.564 1.00 0.00 0.163 HD ATOM 4045 CA GLY 1 431 31.628 46.282 14.717 1.00 16.68 0.225 C ATOM 4046 C GLY 1 431 30.536 45.683 13.857 1.00 12.64 0.236 C ATOM 4047 O GLY 1 431 30.712 45.556 12.651 1.00 11.76 -0.272 OA ATOM 4048 N TYR 1 432 29.383 45.431 14.457 1.00 12.08 -0.346 N ATOM 4049 HN TYR 1 432 29.317 45.693 15.420 1.00 0.00 0.163 HD ATOM 4050 CA TYR 1 432 28.244 44.809 13.796 1.00 16.87 0.180 C ATOM 4051 CB TYR 1 432 27.193 44.412 14.862 1.00 19.21 0.073 C ATOM 4052 CG TYR 1 432 26.050 43.518 14.384 1.00 20.85 -0.056 A ATOM 4053 CD1 TYR 1 432 26.312 42.177 14.017 1.00 22.33 0.010 A ATOM 4054 CE1 TYR 1 432 25.289 41.339 13.567 1.00 17.54 0.037 A ATOM 4055 CD2 TYR 1 432 24.716 43.982 14.309 1.00 19.76 0.010 A ATOM 4056 CE2 TYR 1 432 23.685 43.142 13.864 1.00 18.89 0.037 A ATOM 4057 CZ TYR 1 432 23.979 41.815 13.504 1.00 18.94 0.065 A ATOM 4058 OH TYR 1 432 22.992 40.948 13.051 1.00 21.34 -0.361 OA ATOM 4059 HH TYR 1 432 22.154 41.392 13.057 1.00 0.00 0.217 HD ATOM 4060 C TYR 1 432 27.625 45.739 12.764 1.00 18.04 0.241 C ATOM 4061 O TYR 1 432 27.137 45.272 11.746 1.00 22.52 -0.271 OA ATOM 4062 N ARG 1 433 27.602 47.022 13.112 1.00 19.74 -0.346 N ATOM 4063 HN ARG 1 433 27.928 47.199 14.041 1.00 0.00 0.163 HD ATOM 4064 CA ARG 1 433 27.156 48.135 12.273 1.00 17.95 0.176 C ATOM 4065 CB ARG 1 433 27.388 49.523 12.895 1.00 14.97 0.036 C ATOM 4066 CG ARG 1 433 26.571 50.190 13.974 1.00 18.90 0.023 C ATOM 4067 CD ARG 1 433 27.362 51.387 14.516 1.00 14.16 0.138 C ATOM 4068 NE ARG 1 433 27.712 52.307 13.446 1.00 15.45 -0.227 N ATOM 4069 HE ARG 1 433 27.158 52.336 12.614 1.00 0.00 0.177 HD ATOM 4070 CZ ARG 1 433 28.737 53.162 13.439 1.00 20.89 0.665 C ATOM 4071 NH1 ARG 1 433 29.589 53.294 14.449 1.00 18.50 -0.235 N ATOM 4072 1HH1 ARG 1 433 30.339 53.952 14.387 1.00 0.00 0.174 HD ATOM 4073 2HH1 ARG 1 433 29.480 52.735 15.271 1.00 0.00 0.174 HD ATOM 4074 NH2 ARG 1 433 28.923 53.914 12.369 1.00 26.05 -0.235 N ATOM 4075 1HH2 ARG 1 433 29.684 54.562 12.340 1.00 0.00 0.174 HD ATOM 4076 2HH2 ARG 1 433 28.303 53.835 11.588 1.00 0.00 0.174 HD ATOM 4077 C ARG 1 433 27.948 48.231 10.976 1.00 20.36 0.241 C ATOM 4078 O ARG 1 433 27.412 48.654 9.961 1.00 26.49 -0.271 OA ATOM 4079 N HSD 1 434 29.249 47.992 10.990 1.00 22.68 -0.346 N ATOM 4080 HN HSD 1 434 29.668 47.588 11.803 1.00 0.00 0.163 HD ATOM 4081 CA HSD 1 434 30.076 48.312 9.832 1.00 20.50 0.182 C ATOM 4082 CB HSD 1 434 31.530 48.523 10.291 1.00 21.27 0.093 C ATOM 4083 CG HSD 1 434 31.865 49.886 10.779 1.00 19.20 0.030 A ATOM 4084 CD2 HSD 1 434 32.673 50.815 10.232 1.00 21.13 0.143 A ATOM 4085 ND1 HSD 1 434 31.437 50.441 11.954 1.00 19.66 -0.353 N ATOM 4086 HD1 HSD 1 434 30.830 50.039 12.610 1.00 0.00 0.166 HD ATOM 4087 CE1 HSD 1 434 31.947 51.643 12.137 1.00 23.58 0.207 A ATOM 4088 NE2 HSD 1 434 32.701 51.885 11.092 1.00 21.93 -0.254 NA ATOM 4089 C HSD 1 434 30.027 47.221 8.775 1.00 20.43 0.241 C ATOM 4090 O HSD 1 434 30.348 46.065 9.066 1.00 21.05 -0.271 OA ATOM 4091 N ALA 1 435 29.629 47.635 7.572 1.00 19.87 -0.346 N ATOM 4092 HN ALA 1 435 29.377 48.599 7.493 1.00 0.00 0.163 HD ATOM 4093 CA ALA 1 435 29.548 46.760 6.394 1.00 21.12 0.172 C ATOM 4094 CB ALA 1 435 28.855 47.523 5.261 1.00 14.88 0.042 C ATOM 4095 C ALA 1 435 30.955 46.306 5.955 1.00 23.26 0.240 C ATOM 4096 O ALA 1 435 31.142 45.172 5.505 1.00 25.66 -0.271 OA ATOM 4097 N MET 1 436 31.926 47.208 6.077 1.00 22.33 -0.346 N ATOM 4098 HN MET 1 436 31.659 48.108 6.421 1.00 0.00 0.163 HD ATOM 4099 CA MET 1 436 33.308 46.947 5.743 1.00 21.60 0.177 C ATOM 4100 CB MET 1 436 33.811 47.972 4.746 1.00 24.84 0.045 C ATOM 4101 CG MET 1 436 35.197 47.646 4.213 1.00 27.48 0.076 C ATOM 4102 SD MET 1 436 35.150 46.082 3.324 1.00 26.41 -0.173 SA ATOM 4103 CE MET 1 436 36.883 45.784 2.975 1.00 26.92 0.089 C ATOM 4104 C MET 1 436 34.041 47.113 7.069 1.00 23.62 0.241 C ATOM 4105 O MET 1 436 33.877 48.144 7.739 1.00 25.31 -0.271 OA ATOM 4106 N LEU 1 437 34.834 46.120 7.441 1.00 24.29 -0.346 N ATOM 4107 HN LEU 1 437 34.914 45.351 6.809 1.00 0.00 0.163 HD ATOM 4108 CA LEU 1 437 35.609 46.033 8.690 1.00 22.34 0.177 C ATOM 4109 CB LEU 1 437 35.104 44.899 9.604 1.00 16.40 0.038 C ATOM 4110 CG LEU 1 437 33.925 45.114 10.556 1.00 17.78 -0.020 C ATOM 4111 CD1 LEU 1 437 33.603 43.782 11.213 1.00 14.07 0.009 C ATOM 4112 CD2 LEU 1 437 34.270 46.183 11.605 1.00 12.60 0.009 C ATOM 4113 C LEU 1 437 37.047 45.717 8.311 1.00 22.56 0.243 C ATOM 4114 O LEU 1 437 37.255 45.071 7.283 1.00 25.24 -0.271 OA ATOM 4115 N PRO 1 438 38.075 46.069 9.099 1.00 25.09 -0.337 N ATOM 4116 CD PRO 1 438 38.015 46.645 10.468 1.00 25.80 0.127 C ATOM 4117 CA PRO 1 438 39.473 45.924 8.676 1.00 23.28 0.179 C ATOM 4118 CB PRO 1 438 40.171 46.946 9.578 1.00 24.34 0.037 C ATOM 4119 CG PRO 1 438 39.457 46.677 10.865 1.00 25.66 0.022 C ATOM 4120 C PRO 1 438 39.991 44.483 8.766 1.00 22.70 0.241 C ATOM 4121 O PRO 1 438 41.196 44.247 8.828 1.00 22.95 -0.271 OA ATOM 4122 N ALA 1 439 39.110 43.476 8.708 1.00 20.13 -0.346 N ATOM 4123 HN ALA 1 439 38.141 43.702 8.610 1.00 0.00 0.163 HD ATOM 4124 CA ALA 1 439 39.523 42.083 8.783 1.00 18.06 0.172 C ATOM 4125 CB ALA 1 439 38.325 41.270 9.122 1.00 18.23 0.042 C ATOM 4126 C ALA 1 439 40.122 41.635 7.443 1.00 20.17 0.240 C ATOM 4127 O ALA 1 439 40.737 40.573 7.320 1.00 22.18 -0.271 OA ATOM 4128 N ASN 1 440 39.993 42.446 6.409 1.00 20.20 -0.346 N ATOM 4129 HN ASN 1 440 39.445 43.275 6.519 1.00 0.00 0.163 HD ATOM 4130 CA ASN 1 440 40.624 42.161 5.130 1.00 21.47 0.185 C ATOM 4131 CB ASN 1 440 40.108 43.120 4.032 1.00 22.61 0.137 C ATOM 4132 CG ASN 1 440 40.223 44.605 4.256 1.00 25.02 0.217 C ATOM 4133 OD1 ASN 1 440 40.269 45.084 5.386 1.00 25.87 -0.274 OA ATOM 4134 ND2 ASN 1 440 40.205 45.355 3.183 1.00 30.37 -0.370 N ATOM 4135 1HD2 ASN 1 440 40.278 46.348 3.272 1.00 0.00 0.159 HD ATOM 4136 2HD2 ASN 1 440 40.118 44.929 2.282 1.00 0.00 0.159 HD ATOM 4137 C ASN 1 440 42.131 42.315 5.323 1.00 21.40 0.241 C ATOM 4138 O ASN 1 440 42.890 41.528 4.737 1.00 23.62 -0.271 OA ATOM 4139 N LEU 1 441 42.583 43.213 6.201 1.00 17.97 -0.346 N ATOM 4140 HN LEU 1 441 41.943 43.826 6.663 1.00 0.00 0.163 HD ATOM 4141 CA LEU 1 441 44.006 43.297 6.483 1.00 19.11 0.177 C ATOM 4142 CB LEU 1 441 44.292 44.483 7.412 1.00 17.91 0.038 C ATOM 4143 CG LEU 1 441 45.741 44.828 7.760 1.00 17.95 -0.020 C ATOM 4144 CD1 LEU 1 441 46.554 45.106 6.509 1.00 18.77 0.009 C ATOM 4145 CD2 LEU 1 441 45.738 46.048 8.648 1.00 15.35 0.009 C ATOM 4146 C LEU 1 441 44.442 41.978 7.117 1.00 19.40 0.241 C ATOM 4147 O LEU 1 441 45.454 41.465 6.648 1.00 25.30 -0.271 OA ATOM 4148 N ILE 1 442 43.701 41.380 8.056 1.00 19.88 -0.346 N ATOM 4149 HN ILE 1 442 42.880 41.867 8.354 1.00 0.00 0.163 HD ATOM 4150 CA ILE 1 442 44.034 40.077 8.650 1.00 19.57 0.180 C ATOM 4151 CB ILE 1 442 42.966 39.679 9.737 1.00 20.26 0.013 C ATOM 4152 CG2 ILE 1 442 42.940 38.171 10.073 1.00 13.20 0.012 C ATOM 4153 CG1 ILE 1 442 43.317 40.561 10.957 1.00 19.77 0.002 C ATOM 4154 CD1 ILE 1 442 42.383 40.325 12.144 1.00 0.00 0.005 C ATOM 4155 C ILE 1 442 44.127 38.988 7.586 1.00 21.02 0.241 C ATOM 4156 O ILE 1 442 45.064 38.176 7.625 1.00 21.24 -0.271 OA ATOM 4157 N GLN 1 443 43.191 38.990 6.638 1.00 18.90 -0.346 N ATOM 4158 HN GLN 1 443 42.445 39.655 6.683 1.00 0.00 0.163 HD ATOM 4159 CA GLN 1 443 43.244 38.033 5.537 1.00 20.38 0.177 C ATOM 4160 CB GLN 1 443 41.964 38.125 4.724 1.00 19.51 0.044 C ATOM 4161 CG GLN 1 443 40.810 37.383 5.385 1.00 24.74 0.105 C ATOM 4162 CD GLN 1 443 40.941 35.859 5.378 1.00 27.99 0.215 C ATOM 4163 OE1 GLN 1 443 41.311 35.226 6.371 1.00 28.00 -0.274 OA ATOM 4164 NE2 GLN 1 443 40.615 35.232 4.257 1.00 27.05 -0.370 N ATOM 4165 1HE2 GLN 1 443 40.686 34.236 4.208 1.00 0.00 0.159 HD ATOM 4166 2HE2 GLN 1 443 40.301 35.759 3.468 1.00 0.00 0.159 HD ATOM 4167 C GLN 1 443 44.471 38.264 4.637 1.00 22.17 0.241 C ATOM 4168 O GLN 1 443 45.073 37.263 4.214 1.00 22.07 -0.271 OA ATOM 4169 N ALA 1 444 44.886 39.520 4.399 1.00 19.54 -0.346 N ATOM 4170 HN ALA 1 444 44.354 40.255 4.819 1.00 0.00 0.163 HD ATOM 4171 CA ALA 1 444 46.050 39.845 3.575 1.00 19.32 0.172 C ATOM 4172 CB ALA 1 444 46.110 41.344 3.329 1.00 13.25 0.042 C ATOM 4173 C ALA 1 444 47.315 39.368 4.305 1.00 23.39 0.240 C ATOM 4174 O ALA 1 444 48.179 38.721 3.688 1.00 27.66 -0.271 OA ATOM 4175 N GLN 1 445 47.373 39.584 5.620 1.00 21.20 -0.346 N ATOM 4176 HN GLN 1 445 46.598 40.076 6.016 1.00 0.00 0.163 HD ATOM 4177 CA GLN 1 445 48.473 39.152 6.477 1.00 19.74 0.177 C ATOM 4178 CB GLN 1 445 48.204 39.644 7.887 1.00 19.94 0.044 C ATOM 4179 CG GLN 1 445 48.413 41.155 8.037 1.00 17.55 0.105 C ATOM 4180 CD GLN 1 445 47.990 41.721 9.383 1.00 18.43 0.215 C ATOM 4181 OE1 GLN 1 445 47.125 41.150 10.051 1.00 16.56 -0.274 OA ATOM 4182 NE2 GLN 1 445 48.561 42.850 9.792 1.00 14.73 -0.370 N ATOM 4183 1HE2 GLN 1 445 48.302 43.245 10.673 1.00 0.00 0.159 HD ATOM 4184 2HE2 GLN 1 445 49.246 43.296 9.215 1.00 0.00 0.159 HD ATOM 4185 C GLN 1 445 48.617 37.633 6.452 1.00 23.84 0.241 C ATOM 4186 O GLN 1 445 49.694 37.133 6.129 1.00 28.33 -0.271 OA ATOM 4187 N ARG 1 446 47.550 36.877 6.708 1.00 23.31 -0.346 N ATOM 4188 HN ARG 1 446 46.703 37.361 6.928 1.00 0.00 0.163 HD ATOM 4189 CA ARG 1 446 47.565 35.417 6.681 1.00 26.86 0.176 C ATOM 4190 CB ARG 1 446 46.158 34.933 7.003 1.00 27.67 0.036 C ATOM 4191 CG ARG 1 446 45.948 34.599 8.465 1.00 28.93 0.023 C ATOM 4192 CD ARG 1 446 44.490 34.624 8.875 1.00 29.90 0.138 C ATOM 4193 NE ARG 1 446 43.571 33.915 7.980 1.00 33.12 -0.227 N ATOM 4194 HE ARG 1 446 42.950 34.434 7.393 1.00 0.00 0.177 HD ATOM 4195 CZ ARG 1 446 43.432 32.593 7.823 1.00 35.92 0.665 C ATOM 4196 NH1 ARG 1 446 44.153 31.722 8.503 1.00 37.27 -0.235 N ATOM 4197 1HH1 ARG 1 446 44.020 30.742 8.358 1.00 0.00 0.174 HD ATOM 4198 2HH1 ARG 1 446 44.832 32.042 9.163 1.00 0.00 0.174 HD ATOM 4199 NH2 ARG 1 446 42.558 32.121 6.942 1.00 39.95 -0.235 N ATOM 4200 1HH2 ARG 1 446 42.452 31.134 6.823 1.00 0.00 0.174 HD ATOM 4201 2HH2 ARG 1 446 42.006 32.753 6.398 1.00 0.00 0.174 HD ATOM 4202 C ARG 1 446 48.034 34.803 5.353 1.00 29.56 0.241 C ATOM 4203 O ARG 1 446 48.499 33.644 5.306 1.00 25.71 -0.271 OA ATOM 4204 N ASP 1 447 47.819 35.560 4.267 1.00 29.39 -0.346 N ATOM 4205 HN ASP 1 447 47.393 36.456 4.393 1.00 0.00 0.163 HD ATOM 4206 CA ASP 1 447 48.183 35.118 2.940 1.00 29.07 0.186 C ATOM 4207 CB ASP 1 447 47.312 35.802 1.903 1.00 30.00 0.147 C ATOM 4208 CG ASP 1 447 47.403 35.124 0.547 1.00 32.77 0.175 C ATOM 4209 OD1 ASP 1 447 47.252 33.885 0.483 1.00 28.93 -0.648 OA ATOM 4210 OD2 ASP 1 447 47.650 35.828 -0.457 1.00 31.57 -0.648 OA ATOM 4211 C ASP 1 447 49.648 35.422 2.673 1.00 33.06 0.241 C ATOM 4212 O ASP 1 447 50.281 34.599 1.998 1.00 35.21 -0.271 OA ATOM 4213 N TYR 1 448 50.166 36.519 3.227 1.00 33.71 -0.346 N ATOM 4214 HN TYR 1 448 49.530 37.106 3.728 1.00 0.00 0.163 HD ATOM 4215 CA TYR 1 448 51.572 36.887 3.137 1.00 30.98 0.180 C ATOM 4216 CB TYR 1 448 51.829 38.297 3.720 1.00 32.43 0.073 C ATOM 4217 CG TYR 1 448 53.145 39.017 3.410 1.00 35.84 -0.056 A ATOM 4218 CD1 TYR 1 448 54.428 38.424 3.582 1.00 35.20 0.010 A ATOM 4219 CE1 TYR 1 448 55.609 39.130 3.308 1.00 33.89 0.037 A ATOM 4220 CD2 TYR 1 448 53.093 40.347 2.955 1.00 36.24 0.010 A ATOM 4221 CE2 TYR 1 448 54.265 41.061 2.677 1.00 40.09 0.037 A ATOM 4222 CZ TYR 1 448 55.528 40.455 2.852 1.00 38.63 0.065 A ATOM 4223 OH TYR 1 448 56.688 41.162 2.541 1.00 42.84 -0.361 OA ATOM 4224 HH TYR 1 448 56.458 42.035 2.251 1.00 0.00 0.217 HD ATOM 4225 C TYR 1 448 52.353 35.866 3.944 1.00 30.25 0.241 C ATOM 4226 O TYR 1 448 53.318 35.324 3.402 1.00 33.16 -0.271 OA ATOM 4227 N PHE 1 449 51.951 35.492 5.156 1.00 31.77 -0.346 N ATOM 4228 HN PHE 1 449 51.064 35.713 5.562 1.00 0.00 0.163 HD ATOM 4229 CA PHE 1 449 52.919 34.697 5.913 1.00 29.84 0.180 C ATOM 4230 CB PHE 1 449 53.069 35.263 7.364 1.00 25.24 0.073 C ATOM 4231 CG PHE 1 449 51.892 35.267 8.314 1.00 20.18 -0.056 A ATOM 4232 CD1 PHE 1 449 51.320 34.084 8.820 1.00 21.12 0.007 A ATOM 4233 CD2 PHE 1 449 51.389 36.487 8.757 1.00 18.70 0.007 A ATOM 4234 CE1 PHE 1 449 50.272 34.112 9.742 1.00 19.63 0.001 A ATOM 4235 CE2 PHE 1 449 50.347 36.535 9.678 1.00 17.17 0.001 A ATOM 4236 CZ PHE 1 449 49.795 35.350 10.165 1.00 17.34 0.000 A ATOM 4237 C PHE 1 449 52.594 33.195 5.988 1.00 32.48 0.241 C ATOM 4238 O PHE 1 449 53.444 32.388 6.397 1.00 37.76 -0.271 OA ATOM 4239 N GLY 1 450 51.370 32.802 5.643 1.00 31.07 -0.351 N ATOM 4240 HN GLY 1 450 50.682 33.456 5.329 1.00 0.00 0.163 HD ATOM 4241 CA GLY 1 450 51.038 31.392 5.728 1.00 29.20 0.225 C ATOM 4242 C GLY 1 450 50.219 30.894 4.568 1.00 28.44 0.236 C ATOM 4243 O GLY 1 450 49.529 29.878 4.738 1.00 30.03 -0.272 OA ATOM 4244 N ALA 1 451 50.252 31.685 3.486 1.00 23.78 -0.347 N ATOM 4245 HN ALA 1 451 50.788 32.521 3.608 1.00 0.00 0.163 HD ATOM 4246 CA ALA 1 451 49.596 31.425 2.212 1.00 22.73 0.172 C ATOM 4247 CB ALA 1 451 50.473 30.439 1.433 1.00 25.97 0.042 C ATOM 4248 C ALA 1 451 48.167 30.909 2.320 1.00 23.80 0.240 C ATOM 4249 O ALA 1 451 47.726 30.132 1.480 1.00 28.07 -0.271 OA ATOM 4250 N HSD 1 452 47.399 31.426 3.278 1.00 22.08 -0.346 N ATOM 4251 HN HSD 1 452 47.761 32.173 3.835 1.00 0.00 0.163 HD ATOM 4252 CA HSD 1 452 46.049 30.923 3.525 1.00 22.40 0.182 C ATOM 4253 CB HSD 1 452 45.609 31.412 4.898 1.00 22.75 0.093 C ATOM 4254 CG HSD 1 452 46.406 30.747 5.962 1.00 23.98 0.030 A ATOM 4255 CD2 HSD 1 452 47.304 31.186 6.874 1.00 25.13 0.143 A ATOM 4256 ND1 HSD 1 452 46.410 29.383 6.038 1.00 25.06 -0.353 N ATOM 4257 HD1 HSD 1 452 45.867 28.761 5.510 1.00 0.00 0.166 HD ATOM 4258 CE1 HSD 1 452 47.258 28.975 6.935 1.00 25.15 0.207 A ATOM 4259 NE2 HSD 1 452 47.817 30.056 7.462 1.00 28.45 -0.254 NA ATOM 4260 C HSD 1 452 44.921 31.184 2.523 1.00 24.01 0.241 C ATOM 4261 O HSD 1 452 43.891 30.519 2.644 1.00 26.56 -0.271 OA ATOM 4262 N THR 1 453 45.186 32.051 1.551 1.00 21.90 -0.344 N ATOM 4263 HN THR 1 453 46.138 32.348 1.625 1.00 0.00 0.163 HD ATOM 4264 CA THR 1 453 44.337 32.583 0.476 1.00 21.34 0.205 C ATOM 4265 CB THR 1 453 43.687 31.459 -0.435 1.00 17.76 0.146 C ATOM 4266 OG1 THR 1 453 42.842 30.512 0.230 1.00 23.91 -0.393 OA ATOM 4267 HG1 THR 1 453 42.531 29.911 -0.434 1.00 0.00 0.210 HD ATOM 4268 CG2 THR 1 453 44.838 30.742 -1.083 1.00 12.51 0.042 C ATOM 4269 C THR 1 453 43.216 33.532 0.882 1.00 25.61 0.243 C ATOM 4270 O THR 1 453 42.785 33.586 2.042 1.00 31.20 -0.271 OA ATOM 4271 N TYR 1 454 42.753 34.334 -0.073 1.00 26.68 -0.346 N ATOM 4272 HN TYR 1 454 43.126 34.257 -0.998 1.00 0.00 0.163 HD ATOM 4273 CA TYR 1 454 41.715 35.317 0.210 1.00 25.66 0.180 C ATOM 4274 CB TYR 1 454 42.405 36.671 0.508 1.00 24.72 0.073 C ATOM 4275 CG TYR 1 454 43.090 37.345 -0.666 1.00 24.18 -0.056 A ATOM 4276 CD1 TYR 1 454 42.350 38.190 -1.526 1.00 28.14 0.010 A ATOM 4277 CE1 TYR 1 454 42.904 38.724 -2.685 1.00 26.96 0.037 A ATOM 4278 CD2 TYR 1 454 44.416 37.065 -1.008 1.00 25.96 0.010 A ATOM 4279 CE2 TYR 1 454 44.988 37.593 -2.169 1.00 25.98 0.037 A ATOM 4280 CZ TYR 1 454 44.224 38.415 -2.994 1.00 27.68 0.065 A ATOM 4281 OH TYR 1 454 44.760 38.919 -4.153 1.00 35.24 -0.361 OA ATOM 4282 HH TYR 1 454 45.659 38.631 -4.237 1.00 0.00 0.217 HD ATOM 4283 C TYR 1 454 40.721 35.427 -0.951 1.00 25.96 0.241 C ATOM 4284 O TYR 1 454 41.010 34.985 -2.061 1.00 22.71 -0.271 OA ATOM 4285 N GLU 1 455 39.569 35.989 -0.647 1.00 28.53 -0.346 N ATOM 4286 HN GLU 1 455 39.472 36.255 0.312 1.00 0.00 0.163 HD ATOM 4287 CA GLU 1 455 38.481 36.235 -1.577 1.00 30.71 0.177 C ATOM 4288 CB GLU 1 455 37.122 35.982 -0.982 1.00 31.17 0.045 C ATOM 4289 CG GLU 1 455 36.767 34.591 -0.585 1.00 36.32 0.116 C ATOM 4290 CD GLU 1 455 35.543 34.607 0.307 1.00 40.82 0.172 C ATOM 4291 OE1 GLU 1 455 35.644 35.075 1.468 1.00 44.99 -0.648 OA ATOM 4292 OE2 GLU 1 455 34.478 34.156 -0.152 1.00 39.88 -0.648 OA ATOM 4293 C GLU 1 455 38.485 37.709 -1.928 1.00 32.58 0.241 C ATOM 4294 O GLU 1 455 38.836 38.562 -1.097 1.00 34.17 -0.271 OA ATOM 4295 N LEU 1 456 38.025 37.958 -3.143 1.00 32.97 -0.346 N ATOM 4296 HN LEU 1 456 37.804 37.182 -3.733 1.00 0.00 0.163 HD ATOM 4297 CA LEU 1 456 37.826 39.296 -3.661 1.00 29.88 0.177 C ATOM 4298 CB LEU 1 456 37.915 39.217 -5.191 1.00 33.02 0.038 C ATOM 4299 CG LEU 1 456 39.126 39.800 -5.991 1.00 32.95 -0.020 C ATOM 4300 CD1 LEU 1 456 40.382 39.828 -5.146 1.00 27.75 0.009 C ATOM 4301 CD2 LEU 1 456 39.256 39.010 -7.288 1.00 36.31 0.009 C ATOM 4302 C LEU 1 456 36.441 39.659 -3.162 1.00 25.82 0.241 C ATOM 4303 O LEU 1 456 35.556 38.822 -2.995 1.00 24.36 -0.271 OA ATOM 4304 N LEU 1 457 36.234 40.917 -2.894 1.00 30.33 -0.346 N ATOM 4305 HN LEU 1 457 36.971 41.575 -3.050 1.00 0.00 0.163 HD ATOM 4306 CA LEU 1 457 34.954 41.391 -2.371 1.00 33.02 0.177 C ATOM 4307 CB LEU 1 457 35.176 42.840 -2.014 1.00 32.65 0.038 C ATOM 4308 CG LEU 1 457 34.463 43.541 -0.874 1.00 33.24 -0.020 C ATOM 4309 CD1 LEU 1 457 34.045 42.614 0.248 1.00 33.99 0.009 C ATOM 4310 CD2 LEU 1 457 35.442 44.591 -0.390 1.00 30.48 0.009 C ATOM 4311 C LEU 1 457 33.838 41.179 -3.399 1.00 38.33 0.241 C ATOM 4312 O LEU 1 457 32.695 40.956 -2.987 1.00 40.33 -0.271 OA ATOM 4313 N ALA 1 458 34.136 41.260 -4.705 1.00 40.92 -0.346 N ATOM 4314 HN ALA 1 458 35.064 41.554 -4.935 1.00 0.00 0.163 HD ATOM 4315 CA ALA 1 458 33.183 40.944 -5.777 1.00 41.34 0.172 C ATOM 4316 CB ALA 1 458 33.337 41.939 -6.929 1.00 41.13 0.042 C ATOM 4317 C ALA 1 458 33.600 39.532 -6.204 1.00 44.16 0.240 C ATOM 4318 O ALA 1 458 34.696 39.300 -6.717 1.00 46.29 -0.271 OA ATOM 4319 N LYS 1 459 32.653 38.633 -6.029 1.00 47.84 -0.346 N ATOM 4320 HN LYS 1 459 31.781 39.048 -5.769 1.00 0.00 0.163 HD ATOM 4321 CA LYS 1 459 32.754 37.174 -6.172 1.00 50.05 0.176 C ATOM 4322 CB LYS 1 459 33.346 36.679 -7.537 1.00 54.40 0.035 C ATOM 4323 CG LYS 1 459 33.274 35.138 -7.720 1.00 55.80 0.004 C ATOM 4324 CD LYS 1 459 32.536 34.650 -8.973 1.00 58.76 0.027 C ATOM 4325 CE LYS 1 459 33.422 33.889 -9.965 1.00 57.95 0.229 C ATOM 4326 NZ LYS 1 459 34.511 34.742 -10.531 1.00 59.17 -0.079 N ATOM 4327 HZ1 LYS 1 459 35.081 34.181 -11.195 1.00 0.00 0.274 HD ATOM 4328 HZ2 LYS 1 459 34.092 35.552 -11.032 1.00 0.00 0.274 HD ATOM 4329 HZ3 LYS 1 459 35.117 35.087 -9.760 1.00 0.00 0.274 HD ATOM 4330 C LYS 1 459 33.639 36.625 -5.068 1.00 48.05 0.243 C ATOM 4331 O LYS 1 459 34.788 36.224 -5.260 1.00 48.97 -0.271 OA ATOM 4332 N PRO 1 460 33.057 36.572 -3.861 1.00 48.54 -0.337 N ATOM 4333 CD PRO 1 460 32.190 37.569 -3.201 1.00 50.30 0.127 C ATOM 4334 CA PRO 1 460 33.300 35.482 -2.923 1.00 48.29 0.179 C ATOM 4335 CB PRO 1 460 32.291 35.757 -1.811 1.00 48.25 0.037 C ATOM 4336 CG PRO 1 460 31.283 36.640 -2.461 1.00 49.83 0.022 C ATOM 4337 C PRO 1 460 33.167 34.113 -3.597 1.00 48.00 0.241 C ATOM 4338 O PRO 1 460 32.352 33.934 -4.518 1.00 52.33 -0.271 OA ATOM 4339 N GLY 1 461 33.999 33.186 -3.147 1.00 42.53 -0.351 N ATOM 4340 HN GLY 1 461 34.628 33.422 -2.406 1.00 0.00 0.163 HD ATOM 4341 CA GLY 1 461 34.012 31.853 -3.703 1.00 41.92 0.225 C ATOM 4342 C GLY 1 461 35.354 31.590 -4.343 1.00 40.56 0.236 C ATOM 4343 O GLY 1 461 35.938 30.542 -4.076 1.00 40.53 -0.272 OA ATOM 4344 N GLN 1 462 35.865 32.514 -5.155 1.00 41.66 -0.346 N ATOM 4345 HN GLN 1 462 35.315 33.322 -5.367 1.00 0.00 0.163 HD ATOM 4346 CA GLN 1 462 37.199 32.370 -5.735 1.00 42.60 0.177 C ATOM 4347 CB GLN 1 462 37.439 33.341 -6.881 1.00 45.40 0.044 C ATOM 4348 CG GLN 1 462 36.732 33.047 -8.183 1.00 52.75 0.105 C ATOM 4349 CD GLN 1 462 37.460 33.697 -9.354 1.00 56.55 0.215 C ATOM 4350 OE1 GLN 1 462 37.657 34.912 -9.392 1.00 61.77 -0.274 OA ATOM 4351 NE2 GLN 1 462 37.933 32.926 -10.325 1.00 55.05 -0.370 N ATOM 4352 1HE2 GLN 1 462 38.412 33.341 -11.098 1.00 0.00 0.159 HD ATOM 4353 2HE2 GLN 1 462 37.807 31.935 -10.277 1.00 0.00 0.159 HD ATOM 4354 C GLN 1 462 38.232 32.679 -4.655 1.00 43.84 0.241 C ATOM 4355 O GLN 1 462 38.024 33.621 -3.886 1.00 45.70 -0.271 OA ATOM 4356 N PHE 1 463 39.346 31.963 -4.608 1.00 43.48 -0.346 N ATOM 4357 HN PHE 1 463 39.465 31.243 -5.292 1.00 0.00 0.163 HD ATOM 4358 CA PHE 1 463 40.384 32.191 -3.606 1.00 39.66 0.180 C ATOM 4359 CB PHE 1 463 40.446 31.030 -2.604 1.00 36.56 0.073 C ATOM 4360 CG PHE 1 463 39.347 31.107 -1.560 1.00 37.83 -0.056 A ATOM 4361 CD1 PHE 1 463 38.061 30.565 -1.798 1.00 35.92 0.007 A ATOM 4362 CD2 PHE 1 463 39.600 31.710 -0.311 1.00 36.47 0.007 A ATOM 4363 CE1 PHE 1 463 37.062 30.620 -0.824 1.00 32.82 0.001 A ATOM 4364 CE2 PHE 1 463 38.587 31.760 0.658 1.00 37.18 0.001 A ATOM 4365 CZ PHE 1 463 37.324 31.217 0.404 1.00 32.05 0.000 A ATOM 4366 C PHE 1 463 41.695 32.333 -4.343 1.00 40.27 0.241 C ATOM 4367 O PHE 1 463 42.070 31.526 -5.201 1.00 44.75 -0.271 OA ATOM 4368 N ILE 1 464 42.322 33.440 -4.021 1.00 41.09 -0.346 N ATOM 4369 HN ILE 1 464 41.899 33.964 -3.282 1.00 0.00 0.163 HD ATOM 4370 CA ILE 1 464 43.543 33.929 -4.649 1.00 38.06 0.180 C ATOM 4371 CB ILE 1 464 43.423 35.459 -5.043 1.00 36.73 0.013 C ATOM 4372 CG2 ILE 1 464 44.460 35.771 -6.116 1.00 38.94 0.012 C ATOM 4373 CG1 ILE 1 464 42.011 35.816 -5.554 1.00 36.21 0.002 C ATOM 4374 CD1 ILE 1 464 41.878 37.290 -5.939 1.00 0.00 0.005 C ATOM 4375 C ILE 1 464 44.671 33.790 -3.615 1.00 36.18 0.241 C ATOM 4376 O ILE 1 464 44.432 33.723 -2.405 1.00 34.78 -0.271 OA ATOM 4377 N HSD 1 465 45.897 33.690 -4.085 1.00 31.98 -0.346 N ATOM 4378 HN HSD 1 465 46.004 33.505 -5.062 1.00 0.00 0.163 HD ATOM 4379 CA HSD 1 465 47.074 33.838 -3.244 1.00 30.71 0.182 C ATOM 4380 CB HSD 1 465 47.799 32.505 -3.006 1.00 28.82 0.093 C ATOM 4381 CG HSD 1 465 49.199 32.616 -2.479 1.00 28.13 0.030 A ATOM 4382 CD2 HSD 1 465 50.338 32.100 -2.971 1.00 30.06 0.143 A ATOM 4383 ND1 HSD 1 465 49.617 33.344 -1.385 1.00 30.20 -0.353 N ATOM 4384 HD1 HSD 1 465 49.055 33.860 -0.770 1.00 0.00 0.166 HD ATOM 4385 CE1 HSD 1 465 50.925 33.292 -1.213 1.00 29.77 0.207 A ATOM 4386 NE2 HSD 1 465 51.373 32.529 -2.178 1.00 34.80 -0.254 NA ATOM 4387 C HSD 1 465 47.935 34.769 -4.095 1.00 32.66 0.241 C ATOM 4388 O HSD 1 465 48.144 34.523 -5.283 1.00 38.62 -0.271 OA ATOM 4389 N THR 1 466 48.380 35.862 -3.519 1.00 32.19 -0.344 N ATOM 4390 HN THR 1 466 48.094 36.009 -2.572 1.00 0.00 0.163 HD ATOM 4391 CA THR 1 466 49.243 36.838 -4.176 1.00 31.50 0.205 C ATOM 4392 CB THR 1 466 48.712 38.224 -3.775 1.00 30.07 0.146 C ATOM 4393 OG1 THR 1 466 47.411 38.307 -4.363 1.00 28.95 -0.393 OA ATOM 4394 HG1 THR 1 466 47.060 39.156 -4.130 1.00 0.00 0.210 HD ATOM 4395 CG2 THR 1 466 49.552 39.381 -4.232 1.00 27.62 0.042 C ATOM 4396 C THR 1 466 50.671 36.595 -3.716 1.00 33.79 0.243 C ATOM 4397 O THR 1 466 50.869 36.154 -2.578 1.00 30.36 -0.271 OA ATOM 4398 N ASN 1 467 51.650 36.789 -4.596 1.00 38.98 -0.345 N ATOM 4399 HN ASN 1 467 51.436 36.984 -5.553 1.00 0.00 0.163 HD ATOM 4400 CA ASN 1 467 53.039 36.717 -4.166 1.00 44.23 0.185 C ATOM 4401 CB ASN 1 467 53.994 36.360 -5.314 1.00 50.08 0.137 C ATOM 4402 CG ASN 1 467 55.447 36.359 -4.847 1.00 55.97 0.217 C ATOM 4403 OD1 ASN 1 467 55.744 35.987 -3.705 1.00 60.16 -0.274 OA ATOM 4404 ND2 ASN 1 467 56.391 36.841 -5.639 1.00 60.17 -0.370 N ATOM 4405 1HD2 ASN 1 467 57.343 36.840 -5.333 1.00 0.00 0.159 HD ATOM 4406 2HD2 ASN 1 467 56.146 37.203 -6.538 1.00 0.00 0.159 HD ATOM 4407 C ASN 1 467 53.272 38.146 -3.719 1.00 42.28 0.241 C ATOM 4408 O ASN 1 467 53.428 39.071 -4.506 1.00 44.87 -0.271 OA ATOM 4409 N TRP 1 468 53.099 38.310 -2.429 1.00 41.76 -0.346 N ATOM 4410 HN TRP 1 468 52.875 37.518 -1.862 1.00 0.00 0.163 HD ATOM 4411 CA TRP 1 468 53.227 39.610 -1.824 1.00 44.57 0.181 C ATOM 4412 CB TRP 1 468 52.653 39.597 -0.410 1.00 40.65 0.075 C ATOM 4413 CG TRP 1 468 51.178 39.425 -0.266 1.00 33.66 -0.028 A ATOM 4414 CD2 TRP 1 468 50.199 40.472 -0.279 1.00 29.89 -0.002 A ATOM 4415 CE2 TRP 1 468 48.937 39.847 -0.103 1.00 28.34 0.042 A ATOM 4416 CE3 TRP 1 468 50.251 41.876 -0.428 1.00 28.84 0.014 C ATOM 4417 CD1 TRP 1 468 50.507 38.252 -0.087 1.00 34.05 0.096 A ATOM 4418 NE1 TRP 1 468 49.162 38.506 0.014 1.00 31.95 -0.365 N ATOM 4419 HE1 TRP 1 468 48.491 37.805 0.150 1.00 0.00 0.165 HD ATOM 4420 CZ2 TRP 1 468 47.735 40.581 -0.068 1.00 30.46 0.030 A ATOM 4421 CZ3 TRP 1 468 49.055 42.603 -0.395 1.00 31.21 0.001 A ATOM 4422 CH2 TRP 1 468 47.810 41.955 -0.217 1.00 32.18 0.002 A ATOM 4423 C TRP 1 468 54.681 40.043 -1.750 1.00 51.09 0.241 C ATOM 4424 O TRP 1 468 54.959 41.232 -1.918 1.00 49.93 -0.271 OA ATOM 4425 N THR 1 469 55.567 39.058 -1.521 1.00 58.46 -0.344 N ATOM 4426 HN THR 1 469 55.216 38.123 -1.583 1.00 0.00 0.163 HD ATOM 4427 CA THR 1 469 56.979 39.287 -1.195 1.00 64.75 0.205 C ATOM 4428 CB THR 1 469 57.667 37.847 -1.148 1.00 65.69 0.146 C ATOM 4429 OG1 THR 1 469 58.488 37.845 0.038 1.00 66.78 -0.393 OA ATOM 4430 HG1 THR 1 469 58.904 36.994 0.080 1.00 0.00 0.210 HD ATOM 4431 CG2 THR 1 469 58.491 37.473 -2.390 1.00 65.59 0.042 C ATOM 4432 C THR 1 469 57.708 40.297 -2.111 1.00 69.20 0.243 C ATOM 4433 O THR 1 469 58.413 41.200 -1.610 1.00 70.16 -0.271 OA ATOM 4434 N GLY 1 470 57.422 40.225 -3.413 1.00 70.40 -0.350 N ATOM 4435 HN GLY 1 470 56.768 39.538 -3.729 1.00 0.00 0.163 HD ATOM 4436 CA GLY 1 470 58.039 41.119 -4.364 1.00 72.38 0.225 C ATOM 4437 C GLY 1 470 57.241 41.098 -5.638 1.00 73.11 0.236 C ATOM 4438 O GLY 1 470 56.964 40.026 -6.182 1.00 73.60 -0.272 OA ATOM 4439 N HSD 1 471 56.871 42.292 -6.073 1.00 72.49 -0.346 N ATOM 4440 HN HSD 1 471 57.143 43.093 -5.539 1.00 0.00 0.163 HD ATOM 4441 CA HSD 1 471 56.091 42.465 -7.290 1.00 73.14 0.182 C ATOM 4442 CB HSD 1 471 54.945 43.419 -6.951 1.00 73.27 0.093 C ATOM 4443 CG HSD 1 471 53.858 43.505 -7.983 1.00 76.43 0.030 A ATOM 4444 CD2 HSD 1 471 53.239 42.557 -8.735 1.00 76.88 0.143 A ATOM 4445 ND1 HSD 1 471 53.192 44.680 -8.260 1.00 77.44 -0.353 N ATOM 4446 HD1 HSD 1 471 53.382 45.567 -7.889 1.00 0.00 0.166 HD ATOM 4447 CE1 HSD 1 471 52.214 44.472 -9.128 1.00 77.69 0.207 A ATOM 4448 NE2 HSD 1 471 52.227 43.183 -9.425 1.00 78.70 -0.254 NA ATOM 4449 C HSD 1 471 57.032 43.017 -8.370 1.00 74.32 0.241 C ATOM 4450 O HSD 1 471 56.724 43.977 -9.087 1.00 73.68 -0.271 OA ATOM 4451 N GLY 1 472 58.209 42.398 -8.428 1.00 74.13 -0.351 N ATOM 4452 HN GLY 1 472 58.331 41.622 -7.809 1.00 0.00 0.163 HD ATOM 4453 CA GLY 1 472 59.290 42.786 -9.322 1.00 75.78 0.225 C ATOM 4454 C GLY 1 472 60.603 42.503 -8.605 1.00 76.96 0.235 C ATOM 4455 O GLY 1 472 60.650 42.681 -7.376 1.00 76.72 -0.272 OA ATOM 4456 N GLY 1 473 61.621 42.136 -9.387 1.00 77.86 -0.350 N ATOM 4457 HN GLY 1 473 61.472 42.165 -10.375 1.00 0.00 0.163 HD ATOM 4458 CA GLY 1 473 62.909 41.706 -8.862 1.00 77.60 0.235 C ATOM 4459 C GLY 1 473 62.945 40.188 -8.723 1.00 77.87 0.191 C ATOM 4460 O1 GLY 1 473 61.948 39.545 -9.049 1.00 0.00 -0.619 OA ATOM 4461 OXT GLY 1 473 63.969 39.662 -8.290 1.00 0.00 -0.619 OA ATOM 4462 N ALA A 1 71.121 1.923 7.746 1.00 51.62 -0.058 N ATOM 4463 HN1 ALA A 1 70.532 1.353 8.353 1.00 0.00 0.276 HD ATOM 4464 HN2 ALA A 1 71.884 1.405 7.310 1.00 0.00 0.276 HD ATOM 4465 HN3 ALA A 1 70.663 2.211 6.881 1.00 0.00 0.276 HD ATOM 4466 CA ALA A 1 71.574 3.059 8.590 1.00 51.96 0.255 C ATOM 4467 C ALA A 1 72.458 3.914 7.680 1.00 54.69 0.259 C ATOM 4468 O ALA A 1 73.492 3.430 7.222 1.00 56.79 -0.271 OA ATOM 4469 CB ALA A 1 72.365 2.514 9.772 1.00 48.65 0.042 C ATOM 4470 N GLN A 2 72.022 5.146 7.389 1.00 54.45 -0.338 N ATOM 4471 HN GLN A 2 71.164 5.450 7.848 1.00 0.00 0.164 HD ATOM 4472 CA GLN A 2 72.657 6.103 6.474 1.00 47.43 0.160 C ATOM 4473 C GLN A 2 72.084 7.474 6.828 1.00 43.03 0.251 C ATOM 4474 O GLN A 2 72.826 8.437 6.998 1.00 41.73 -0.271 OA ATOM 4475 CB GLN A 2 72.294 5.774 5.026 1.00 49.82 0.042 C ATOM 4476 CG GLN A 2 73.125 6.453 3.962 1.00 54.95 0.090 C ATOM 4477 CD GLN A 2 74.247 5.547 3.503 1.00 58.80 0.227 C ATOM 4478 OE1 GLN A 2 74.288 5.186 2.330 1.00 62.09 -0.273 OA ATOM 4479 NE2 GLN A 2 75.162 5.110 4.358 1.00 61.09 -0.369 N ATOM 4480 1HE2 GLN A 2 75.918 4.499 4.049 1.00 0.00 0.159 HD ATOM 4481 2HE2 GLN A 2 75.128 5.410 5.332 1.00 0.00 0.159 HD ATOM 4482 N ALA A 3 70.755 7.538 6.922 1.00 40.62 -0.338 N ATOM 4483 HN ALA A 3 70.213 6.693 6.744 1.00 0.00 0.164 HD ATOM 4484 CA ALA A 3 70.041 8.766 7.269 1.00 38.33 0.159 C ATOM 4485 C ALA A 3 70.025 9.031 8.777 1.00 37.80 0.251 C ATOM 4486 O ALA A 3 69.900 8.116 9.607 1.00 41.41 -0.271 OA ATOM 4487 CB ALA A 3 68.627 8.661 6.734 1.00 33.54 0.034 C ATOM 4488 N ASP A 4 70.244 10.290 9.097 1.00 37.53 -0.337 N ATOM 4489 HN ASP A 4 70.462 10.951 8.352 1.00 0.00 0.164 HD ATOM 4490 CA ASP A 4 70.188 10.779 10.467 1.00 37.41 0.170 C ATOM 4491 C ASP A 4 68.741 10.924 10.936 1.00 37.03 0.251 C ATOM 4492 O ASP A 4 68.473 10.783 12.128 1.00 36.64 -0.271 OA ATOM 4493 CB ASP A 4 70.861 12.146 10.595 1.00 36.22 0.129 C ATOM 4494 CG ASP A 4 72.335 12.091 10.296 1.00 38.99 0.188 C ATOM 4495 OD1 ASP A 4 73.106 11.626 11.162 1.00 41.04 -0.647 OA ATOM 4496 OD2 ASP A 4 72.727 12.511 9.194 1.00 39.65 -0.647 OA ATOM 4497 N ILE A 5 67.810 11.257 10.036 1.00 34.33 -0.338 N ATOM 4498 HN ILE A 5 68.073 11.356 9.055 1.00 0.00 0.164 HD ATOM 4499 CA ILE A 5 66.433 11.480 10.431 1.00 31.96 0.159 C ATOM 4500 C ILE A 5 65.534 11.219 9.223 1.00 29.96 0.251 C ATOM 4501 O ILE A 5 66.018 11.226 8.085 1.00 32.95 -0.271 OA ATOM 4502 CB ILE A 5 66.379 12.952 10.995 1.00 30.81 0.029 C ATOM 4503 CG1 ILE A 5 64.991 13.234 11.545 1.00 31.18 0.002 C ATOM 4504 CG2 ILE A 5 66.751 13.964 9.923 1.00 32.51 0.002 C ATOM 4505 CD1 ILE A 5 65.032 14.310 12.607 1.00 34.29 0.000 C ATOM 4506 N ALA A 6 64.273 10.916 9.459 1.00 27.59 -0.338 N ATOM 4507 HN ALA A 6 63.971 10.805 10.427 1.00 0.00 0.164 HD ATOM 4508 CA ALA A 6 63.293 10.733 8.401 1.00 24.49 0.159 C ATOM 4509 C ALA A 6 62.185 11.748 8.629 1.00 25.35 0.251 C ATOM 4510 O ALA A 6 61.940 12.098 9.792 1.00 29.87 -0.271 OA ATOM 4511 CB ALA A 6 62.737 9.329 8.473 1.00 23.13 0.034 C ATOM 4512 N LEU A 7 61.508 12.219 7.596 1.00 25.57 -0.338 N ATOM 4513 HN LEU A 7 61.744 11.860 6.671 1.00 0.00 0.164 HD ATOM 4514 CA LEU A 7 60.442 13.221 7.688 1.00 22.55 0.159 C ATOM 4515 C LEU A 7 59.375 12.557 6.845 1.00 22.06 0.251 C ATOM 4516 O LEU A 7 59.666 12.144 5.721 1.00 23.68 -0.271 OA ATOM 4517 CB LEU A 7 60.913 14.545 7.055 1.00 22.06 0.032 C ATOM 4518 CG LEU A 7 60.181 15.906 6.929 1.00 23.93 0.002 C ATOM 4519 CD1 LEU A 7 58.738 15.735 6.521 1.00 23.04 0.000 C ATOM 4520 CD2 LEU A 7 60.301 16.630 8.240 1.00 25.59 0.000 C ATOM 4521 N ILE A 8 58.186 12.390 7.387 1.00 27.29 -0.338 N ATOM 4522 HN ILE A 8 58.051 12.636 8.368 1.00 0.00 0.164 HD ATOM 4523 CA ILE A 8 57.062 11.866 6.632 1.00 26.29 0.159 C ATOM 4524 C ILE A 8 56.149 13.073 6.480 1.00 25.95 0.251 C ATOM 4525 O ILE A 8 55.879 13.738 7.490 1.00 25.31 -0.271 OA ATOM 4526 CB ILE A 8 56.280 10.744 7.375 1.00 26.20 0.029 C ATOM 4527 CG1 ILE A 8 57.193 9.580 7.773 1.00 28.49 0.002 C ATOM 4528 CG2 ILE A 8 55.189 10.240 6.428 1.00 24.26 0.002 C ATOM 4529 CD1 ILE A 8 56.460 8.396 8.374 1.00 30.51 0.000 C ATOM 4530 N GLY A 9 55.754 13.334 5.231 1.00 28.64 -0.336 N ATOM 4531 HN GLY A 9 56.109 12.751 4.473 1.00 0.00 0.164 HD ATOM 4532 CA GLY A 9 54.834 14.421 4.907 1.00 30.49 0.189 C ATOM 4533 C GLY A 9 55.459 15.467 4.000 1.00 32.80 0.253 C ATOM 4534 O GLY A 9 55.969 16.504 4.439 1.00 32.34 -0.270 OA ATOM 4535 N LEU A 10 55.343 15.242 2.696 1.00 34.42 -0.337 N ATOM 4536 HN LEU A 10 54.794 14.448 2.368 1.00 0.00 0.164 HD ATOM 4537 CA LEU A 10 55.993 16.119 1.729 1.00 33.74 0.159 C ATOM 4538 C LEU A 10 55.162 17.273 1.156 1.00 33.78 0.251 C ATOM 4539 O LEU A 10 55.039 17.473 -0.051 1.00 37.75 -0.271 OA ATOM 4540 CB LEU A 10 56.563 15.242 0.600 1.00 28.59 0.032 C ATOM 4541 CG LEU A 10 57.629 14.208 0.971 1.00 27.09 0.002 C ATOM 4542 CD1 LEU A 10 58.215 13.680 -0.318 1.00 26.38 0.000 C ATOM 4543 CD2 LEU A 10 58.727 14.816 1.825 1.00 23.20 0.000 C ATOM 4544 N ALA A 11 54.534 18.043 2.029 1.00 34.05 -0.338 N ATOM 4545 HN ALA A 11 54.465 17.750 3.004 1.00 0.00 0.164 HD ATOM 4546 CA ALA A 11 53.936 19.314 1.608 1.00 32.90 0.159 C ATOM 4547 C ALA A 11 55.135 20.287 1.562 1.00 34.30 0.251 C ATOM 4548 O ALA A 11 56.265 19.908 1.915 1.00 35.13 -0.271 OA ATOM 4549 CB ALA A 11 52.896 19.753 2.634 1.00 31.49 0.034 C ATOM 4550 N VAL A 12 54.920 21.553 1.220 1.00 35.77 -0.338 N ATOM 4551 HN VAL A 12 53.966 21.863 1.036 1.00 0.00 0.164 HD ATOM 4552 CA VAL A 12 56.025 22.521 1.099 1.00 34.11 0.159 C ATOM 4553 C VAL A 12 56.750 22.723 2.443 1.00 32.87 0.251 C ATOM 4554 O VAL A 12 57.977 22.842 2.451 1.00 33.72 -0.271 OA ATOM 4555 CB VAL A 12 55.530 23.908 0.602 1.00 31.88 0.029 C ATOM 4556 CG1 VAL A 12 56.731 24.669 0.079 1.00 26.09 0.002 C ATOM 4557 CG2 VAL A 12 54.449 23.762 -0.464 1.00 33.52 0.002 C ATOM 4558 N MET A 13 56.025 22.727 3.563 1.00 31.96 -0.337 N ATOM 4559 HN MET A 13 55.009 22.670 3.487 1.00 0.00 0.164 HD ATOM 4560 CA MET A 13 56.627 22.810 4.902 1.00 33.32 0.160 C ATOM 4561 C MET A 13 57.640 21.692 5.135 1.00 29.97 0.251 C ATOM 4562 O MET A 13 58.754 21.979 5.558 1.00 33.05 -0.271 OA ATOM 4563 CB MET A 13 55.562 22.708 5.999 1.00 37.58 0.043 C ATOM 4564 CG MET A 13 54.967 23.997 6.528 1.00 42.24 0.060 C ATOM 4565 SD MET A 13 56.090 24.886 7.625 1.00 47.21 -0.139 SA ATOM 4566 CE MET A 13 55.644 24.186 9.212 1.00 46.01 0.069 C ATOM 4567 N GLY A 14 57.269 20.461 4.785 1.00 26.94 -0.336 N ATOM 4568 HN GLY A 14 56.344 20.342 4.371 1.00 0.00 0.164 HD ATOM 4569 CA GLY A 14 58.093 19.279 4.953 1.00 24.08 0.189 C ATOM 4570 C GLY A 14 59.332 19.347 4.100 1.00 25.46 0.253 C ATOM 4571 O GLY A 14 60.450 19.203 4.599 1.00 24.48 -0.270 OA ATOM 4572 N GLN A 15 59.121 19.641 2.821 1.00 23.75 -0.337 N ATOM 4573 HN GLN A 15 58.164 19.801 2.508 1.00 0.00 0.164 HD ATOM 4574 CA GLN A 15 60.200 19.744 1.849 1.00 24.41 0.160 C ATOM 4575 C GLN A 15 61.224 20.780 2.269 1.00 25.25 0.251 C ATOM 4576 O GLN A 15 62.426 20.484 2.234 1.00 25.33 -0.271 OA ATOM 4577 CB GLN A 15 59.703 20.156 0.475 1.00 26.87 0.042 C ATOM 4578 CG GLN A 15 58.729 19.241 -0.223 1.00 33.19 0.090 C ATOM 4579 CD GLN A 15 58.474 19.784 -1.598 1.00 35.86 0.227 C ATOM 4580 OE1 GLN A 15 58.189 20.964 -1.765 1.00 42.11 -0.273 OA ATOM 4581 NE2 GLN A 15 58.614 18.972 -2.622 1.00 39.76 -0.369 N ATOM 4582 1HE2 GLN A 15 58.851 17.990 -2.483 1.00 0.00 0.159 HD ATOM 4583 2HE2 GLN A 15 58.441 19.341 -3.557 1.00 0.00 0.159 HD ATOM 4584 N ASN A 16 60.763 21.950 2.704 1.00 25.38 -0.337 N ATOM 4585 HN ASN A 16 59.756 22.107 2.751 1.00 0.00 0.164 HD ATOM 4586 CA ASN A 16 61.675 23.010 3.115 1.00 28.05 0.169 C ATOM 4587 C ASN A 16 62.495 22.628 4.343 1.00 29.14 0.251 C ATOM 4588 O ASN A 16 63.702 22.888 4.389 1.00 28.92 -0.271 OA ATOM 4589 CB ASN A 16 60.902 24.301 3.399 1.00 30.00 0.119 C ATOM 4590 CG ASN A 16 60.566 25.039 2.111 1.00 32.34 0.230 C ATOM 4591 OD1 ASN A 16 61.300 25.018 1.116 1.00 30.21 -0.273 OA ATOM 4592 ND2 ASN A 16 59.436 25.721 2.104 1.00 35.22 -0.369 N ATOM 4593 1HD2 ASN A 16 59.211 26.216 1.241 1.00 0.00 0.159 HD ATOM 4594 2HD2 ASN A 16 58.831 25.738 2.925 1.00 0.00 0.159 HD ATOM 4595 N LEU A 17 61.888 21.945 5.305 1.00 28.80 -0.338 N ATOM 4596 HN LEU A 17 60.899 21.723 5.193 1.00 0.00 0.164 HD ATOM 4597 CA LEU A 17 62.566 21.498 6.512 1.00 28.36 0.159 C ATOM 4598 C LEU A 17 63.606 20.437 6.146 1.00 28.54 0.251 C ATOM 4599 O LEU A 17 64.720 20.480 6.676 1.00 28.78 -0.271 OA ATOM 4600 CB LEU A 17 61.497 20.964 7.471 1.00 29.91 0.032 C ATOM 4601 CG LEU A 17 61.557 21.324 8.957 1.00 29.00 0.002 C ATOM 4602 CD1 LEU A 17 61.809 22.807 9.178 1.00 28.67 0.000 C ATOM 4603 CD2 LEU A 17 60.215 20.936 9.564 1.00 29.98 0.000 C ATOM 4604 N ILE A 18 63.308 19.524 5.225 1.00 28.12 -0.338 N ATOM 4605 HN ILE A 18 62.372 19.531 4.820 1.00 0.00 0.164 HD ATOM 4606 CA ILE A 18 64.255 18.514 4.767 1.00 28.69 0.159 C ATOM 4607 C ILE A 18 65.457 19.219 4.134 1.00 29.48 0.251 C ATOM 4608 O ILE A 18 66.592 18.940 4.516 1.00 34.44 -0.271 OA ATOM 4609 CB ILE A 18 63.601 17.553 3.724 1.00 26.73 0.029 C ATOM 4610 CG1 ILE A 18 62.544 16.705 4.420 1.00 24.55 0.002 C ATOM 4611 CG2 ILE A 18 64.647 16.636 3.107 1.00 28.49 0.002 C ATOM 4612 CD1 ILE A 18 61.751 15.813 3.500 1.00 26.05 0.000 C ATOM 4613 N LEU A 19 65.217 20.136 3.206 1.00 27.93 -0.338 N ATOM 4614 HN LEU A 19 64.246 20.304 2.942 1.00 0.00 0.164 HD ATOM 4615 CA LEU A 19 66.251 20.920 2.538 1.00 25.85 0.159 C ATOM 4616 C LEU A 19 67.098 21.701 3.570 1.00 23.79 0.251 C ATOM 4617 O LEU A 19 68.332 21.618 3.537 1.00 23.03 -0.271 OA ATOM 4618 CB LEU A 19 65.524 21.838 1.515 1.00 26.07 0.032 C ATOM 4619 CG LEU A 19 65.399 21.515 -0.015 1.00 24.49 0.002 C ATOM 4620 CD1 LEU A 19 65.465 20.038 -0.291 1.00 26.27 0.000 C ATOM 4621 CD2 LEU A 19 64.068 22.022 -0.528 1.00 21.03 0.000 C ATOM 4622 N ASN A 20 66.483 22.361 4.539 1.00 25.06 -0.337 N ATOM 4623 HN ASN A 20 65.463 22.374 4.534 1.00 0.00 0.164 HD ATOM 4624 CA ASN A 20 67.173 23.075 5.621 1.00 27.12 0.169 C ATOM 4625 C ASN A 20 68.087 22.119 6.401 1.00 27.02 0.251 C ATOM 4626 O ASN A 20 69.269 22.427 6.634 1.00 32.19 -0.271 OA ATOM 4627 CB ASN A 20 66.146 23.710 6.588 1.00 29.28 0.119 C ATOM 4628 CG ASN A 20 66.710 24.686 7.639 1.00 33.50 0.230 C ATOM 4629 OD1 ASN A 20 67.896 24.663 8.004 1.00 33.10 -0.273 OA ATOM 4630 ND2 ASN A 20 65.888 25.547 8.215 1.00 30.52 -0.369 N ATOM 4631 1HD2 ASN A 20 66.261 26.193 8.911 1.00 0.00 0.159 HD ATOM 4632 2HD2 ASN A 20 64.913 25.566 7.915 1.00 0.00 0.159 HD ATOM 4633 N MET A 21 67.595 20.931 6.745 1.00 28.46 -0.337 N ATOM 4634 HN MET A 21 66.628 20.711 6.505 1.00 0.00 0.164 HD ATOM 4635 CA MET A 21 68.389 19.930 7.454 1.00 30.81 0.160 C ATOM 4636 C MET A 21 69.593 19.490 6.617 1.00 32.19 0.251 C ATOM 4637 O MET A 21 70.744 19.454 7.086 1.00 36.10 -0.271 OA ATOM 4638 CB MET A 21 67.523 18.708 7.804 1.00 29.64 0.043 C ATOM 4639 CG MET A 21 66.451 18.951 8.870 1.00 32.25 0.060 C ATOM 4640 SD MET A 21 65.626 17.476 9.510 1.00 30.29 -0.139 SA ATOM 4641 CE MET A 21 64.199 17.302 8.448 1.00 29.66 0.069 C ATOM 4642 N ASN A 22 69.334 19.234 5.348 1.00 30.53 -0.337 N ATOM 4643 HN ASN A 22 68.374 19.329 5.016 1.00 0.00 0.164 HD ATOM 4644 CA ASN A 22 70.368 18.819 4.399 1.00 35.10 0.169 C ATOM 4645 C ASN A 22 71.444 19.921 4.275 1.00 36.50 0.251 C ATOM 4646 O ASN A 22 72.636 19.596 4.369 1.00 39.23 -0.271 OA ATOM 4647 CB ASN A 22 69.658 18.510 3.055 1.00 34.41 0.119 C ATOM 4648 CG ASN A 22 70.569 18.382 1.867 1.00 34.62 0.230 C ATOM 4649 OD1 ASN A 22 71.185 17.349 1.628 1.00 36.58 -0.273 OA ATOM 4650 ND2 ASN A 22 70.657 19.425 1.063 1.00 37.78 -0.369 N ATOM 4651 1HD2 ASN A 22 70.145 20.284 1.262 1.00 0.00 0.159 HD ATOM 4652 2HD2 ASN A 22 71.275 19.338 0.257 1.00 0.00 0.159 HD ATOM 4653 N ASP A 23 71.060 21.220 4.192 1.00 33.52 -0.337 N ATOM 4654 HN ASP A 23 70.061 21.418 4.143 1.00 0.00 0.164 HD ATOM 4655 CA ASP A 23 71.984 22.360 4.168 1.00 27.44 0.170 C ATOM 4656 C ASP A 23 72.844 22.482 5.410 1.00 25.52 0.252 C ATOM 4657 O ASP A 23 73.704 23.351 5.440 1.00 27.13 -0.271 OA ATOM 4658 CB ASP A 23 71.250 23.677 4.064 1.00 29.11 0.129 C ATOM 4659 CG ASP A 23 70.535 23.919 2.764 1.00 29.53 0.188 C ATOM 4660 OD1 ASP A 23 70.496 23.018 1.898 1.00 31.51 -0.647 OA ATOM 4661 OD2 ASP A 23 70.010 25.034 2.610 1.00 33.07 -0.647 OA ATOM 4662 N HIS A 24 72.552 21.711 6.446 1.00 26.79 -0.337 N ATOM 4663 HN HIS A 24 71.759 21.075 6.363 1.00 0.00 0.164 HD ATOM 4664 CA HIS A 24 73.292 21.718 7.689 1.00 30.56 0.165 C ATOM 4665 C HIS A 24 73.995 20.390 7.907 1.00 34.05 0.251 C ATOM 4666 O HIS A 24 74.482 20.136 9.012 1.00 38.69 -0.271 OA ATOM 4667 CB HIS A 24 72.332 22.028 8.845 1.00 28.92 0.077 C ATOM 4668 CG HIS A 24 71.993 23.487 8.947 1.00 25.49 0.054 A ATOM 4669 ND1 HIS A 24 70.936 24.114 8.310 1.00 21.98 -0.340 N ATOM 4670 HD1 HIS A 24 70.253 23.650 7.712 1.00 0.00 0.167 HD ATOM 4671 CD2 HIS A 24 72.644 24.458 9.628 1.00 24.53 0.086 A ATOM 4672 CE1 HIS A 24 70.946 25.404 8.594 1.00 25.64 0.151 A ATOM 4673 NE2 HIS A 24 71.977 25.625 9.392 1.00 24.93 -0.336 N ATOM 4674 HE2 HIS A 24 72.236 26.534 9.775 1.00 0.00 0.168 HD ATOM 4675 N GLY A 25 74.080 19.575 6.855 1.00 35.74 -0.336 N ATOM 4676 HN GLY A 25 73.590 19.824 5.995 1.00 0.00 0.164 HD ATOM 4677 CA GLY A 25 74.851 18.341 6.897 1.00 33.32 0.189 C ATOM 4678 C GLY A 25 74.222 17.144 7.572 1.00 31.50 0.253 C ATOM 4679 O GLY A 25 74.946 16.287 8.078 1.00 34.88 -0.270 OA ATOM 4680 N PHE A 26 72.904 17.059 7.525 1.00 32.01 -0.337 N ATOM 4681 HN PHE A 26 72.390 17.821 7.084 1.00 0.00 0.164 HD ATOM 4682 CA PHE A 26 72.142 15.941 8.066 1.00 31.55 0.164 C ATOM 4683 C PHE A 26 71.536 15.198 6.869 1.00 34.03 0.251 C ATOM 4684 O PHE A 26 70.931 15.844 6.001 1.00 34.41 -0.271 OA ATOM 4685 CB PHE A 26 71.025 16.472 9.012 1.00 25.83 0.058 C ATOM 4686 CG PHE A 26 71.555 17.140 10.261 1.00 22.08 -0.020 A ATOM 4687 CD1 PHE A 26 72.369 16.433 11.180 1.00 21.54 -0.004 A ATOM 4688 CD2 PHE A 26 71.329 18.516 10.484 1.00 23.66 -0.004 A ATOM 4689 CE1 PHE A 26 72.934 17.092 12.283 1.00 22.02 0.000 A ATOM 4690 CE2 PHE A 26 71.897 19.171 11.587 1.00 19.10 0.000 A ATOM 4691 CZ PHE A 26 72.699 18.462 12.484 1.00 20.20 0.000 A ATOM 4692 N VAL A 27 71.778 13.887 6.791 1.00 29.57 -0.338 N ATOM 4693 HN VAL A 27 72.383 13.460 7.492 1.00 0.00 0.164 HD ATOM 4694 CA VAL A 27 71.213 13.038 5.745 1.00 27.37 0.159 C ATOM 4695 C VAL A 27 69.779 12.686 6.169 1.00 29.86 0.251 C ATOM 4696 O VAL A 27 69.574 12.068 7.218 1.00 30.94 -0.271 OA ATOM 4697 CB VAL A 27 72.074 11.744 5.571 1.00 27.24 0.029 C ATOM 4698 CG1 VAL A 27 71.451 10.806 4.544 1.00 20.33 0.002 C ATOM 4699 CG2 VAL A 27 73.458 12.128 5.054 1.00 26.06 0.002 C ATOM 4700 N VAL A 28 68.802 13.081 5.363 1.00 28.84 -0.338 N ATOM 4701 HN VAL A 28 69.060 13.514 4.476 1.00 0.00 0.164 HD ATOM 4702 CA VAL A 28 67.384 12.935 5.664 1.00 29.45 0.159 C ATOM 4703 C VAL A 28 66.864 11.894 4.703 1.00 31.63 0.251 C ATOM 4704 O VAL A 28 67.345 11.832 3.575 1.00 31.68 -0.271 OA ATOM 4705 CB VAL A 28 66.554 14.242 5.414 1.00 29.71 0.029 C ATOM 4706 CG1 VAL A 28 65.105 14.058 5.834 1.00 27.63 0.002 C ATOM 4707 CG2 VAL A 28 67.097 15.381 6.262 1.00 32.62 0.002 C ATOM 4708 N CYS A 29 65.925 11.080 5.164 1.00 33.56 -0.337 N ATOM 4709 HN CYS A 29 65.682 11.136 6.153 1.00 0.00 0.164 HD ATOM 4710 CA CYS A 29 65.223 10.112 4.339 1.00 32.18 0.171 C ATOM 4711 C CYS A 29 63.791 10.667 4.315 1.00 33.22 0.252 C ATOM 4712 O CYS A 29 63.195 10.942 5.366 1.00 34.02 -0.271 OA ATOM 4713 CB CYS A 29 65.278 8.739 4.994 1.00 32.25 0.100 C ATOM 4714 SG CYS A 29 64.490 7.439 4.018 1.00 30.43 -0.080 SA ATOM 4715 N ALA A 30 63.315 10.941 3.115 1.00 30.73 -0.337 N ATOM 4716 HN ALA A 30 63.903 10.740 2.306 1.00 0.00 0.164 HD ATOM 4717 CA ALA A 30 62.003 11.512 2.883 1.00 29.80 0.159 C ATOM 4718 C ALA A 30 60.994 10.416 2.636 1.00 28.22 0.251 C ATOM 4719 O ALA A 30 61.332 9.455 1.943 1.00 35.33 -0.271 OA ATOM 4720 CB ALA A 30 62.068 12.433 1.670 1.00 32.90 0.034 C ATOM 4721 N PHE A 31 59.771 10.636 3.092 1.00 31.71 -0.337 N ATOM 4722 HN PHE A 31 59.606 11.468 3.658 1.00 0.00 0.164 HD ATOM 4723 CA PHE A 31 58.653 9.749 2.824 1.00 31.65 0.164 C ATOM 4724 C PHE A 31 57.357 10.555 2.804 1.00 33.20 0.251 C ATOM 4725 O PHE A 31 57.282 11.630 3.407 1.00 33.90 -0.271 OA ATOM 4726 CB PHE A 31 58.554 8.691 3.900 1.00 32.48 0.058 C ATOM 4727 CG PHE A 31 57.674 7.558 3.484 1.00 34.26 -0.020 A ATOM 4728 CD1 PHE A 31 58.140 6.672 2.507 1.00 34.57 -0.004 A ATOM 4729 CD2 PHE A 31 56.381 7.387 4.015 1.00 35.28 -0.004 A ATOM 4730 CE1 PHE A 31 57.327 5.631 2.062 1.00 33.40 0.000 A ATOM 4731 CE2 PHE A 31 55.575 6.336 3.560 1.00 33.33 0.000 A ATOM 4732 CZ PHE A 31 56.040 5.456 2.585 1.00 30.69 0.000 A ATOM 4733 N ASN A 32 56.334 10.035 2.132 1.00 35.67 -0.337 N ATOM 4734 HN ASN A 32 56.486 9.147 1.654 1.00 0.00 0.164 HD ATOM 4735 CA ASN A 32 55.008 10.642 2.028 1.00 34.83 0.169 C ATOM 4736 C ASN A 32 53.980 9.513 1.873 1.00 38.47 0.251 C ATOM 4737 O ASN A 32 54.350 8.437 1.391 1.00 35.52 -0.271 OA ATOM 4738 CB ASN A 32 54.958 11.568 0.802 1.00 32.38 0.119 C ATOM 4739 CG ASN A 32 53.711 12.405 0.807 1.00 30.41 0.230 C ATOM 4740 OD1 ASN A 32 53.472 13.128 1.775 1.00 32.42 -0.273 OA ATOM 4741 ND2 ASN A 32 52.913 12.339 -0.238 1.00 30.97 -0.369 N ATOM 4742 1HD2 ASN A 32 53.111 11.740 -1.040 1.00 0.00 0.159 HD ATOM 4743 2HD2 ASN A 32 52.066 12.907 -0.235 1.00 0.00 0.159 HD ATOM 4744 N ARG A 33 52.721 9.749 2.258 1.00 42.59 -0.338 N ATOM 4745 HN ARG A 33 52.521 10.658 2.674 1.00 0.00 0.164 HD ATOM 4746 CA ARG A 33 51.602 8.804 2.130 1.00 44.38 0.159 C ATOM 4747 C ARG A 33 51.463 8.461 0.646 1.00 43.97 0.251 C ATOM 4748 O ARG A 33 51.485 7.297 0.266 1.00 47.56 -0.271 OA ATOM 4749 CB ARG A 33 50.323 9.468 2.657 1.00 48.50 0.034 C ATOM 4750 CG ARG A 33 49.002 8.714 2.694 1.00 54.42 0.027 C ATOM 4751 CD ARG A 33 48.651 8.396 4.145 1.00 61.08 0.116 C ATOM 4752 NE ARG A 33 47.229 8.580 4.464 1.00 66.87 -0.212 N ATOM 4753 HE ARG A 33 46.572 7.900 4.082 1.00 0.00 0.178 HD ATOM 4754 CZ ARG A 33 46.724 9.569 5.217 1.00 68.88 0.666 C ATOM 4755 NH1 ARG A 33 47.501 10.502 5.759 1.00 70.92 -0.235 N ATOM 4756 1HH1 ARG A 33 48.507 10.449 5.599 1.00 0.00 0.174 HD ATOM 4757 2HH1 ARG A 33 47.117 11.254 6.331 1.00 0.00 0.174 HD ATOM 4758 NH2 ARG A 33 45.413 9.638 5.426 1.00 68.84 -0.235 N ATOM 4759 1HH2 ARG A 33 44.817 8.922 5.010 1.00 0.00 0.174 HD ATOM 4760 2HH2 ARG A 33 45.029 10.390 5.998 1.00 0.00 0.174 HD ATOM 4761 N THR A 34 51.321 9.435 -0.236 1.00 40.92 -0.336 N ATOM 4762 HN THR A 34 51.254 10.401 0.086 1.00 0.00 0.164 HD ATOM 4763 CA THR A 34 51.260 9.148 -1.652 1.00 37.08 0.186 C ATOM 4764 C THR A 34 52.745 9.106 -2.024 1.00 39.17 0.253 C ATOM 4765 O THR A 34 53.413 10.142 -2.117 1.00 43.36 -0.270 OA ATOM 4766 CB THR A 34 50.476 10.285 -2.280 1.00 37.78 0.140 C ATOM 4767 OG1 THR A 34 49.282 10.526 -1.502 1.00 38.29 -0.382 OA ATOM 4768 HG1 THR A 34 48.791 11.238 -1.895 1.00 0.00 0.210 HD ATOM 4769 CG2 THR A 34 50.116 9.934 -3.704 1.00 41.22 0.034 C ATOM 4770 N VAL A 35 53.278 7.909 -2.221 1.00 39.42 -0.337 N ATOM 4771 HN VAL A 35 52.656 7.101 -2.202 1.00 0.00 0.164 HD ATOM 4772 CA VAL A 35 54.700 7.673 -2.464 1.00 36.11 0.159 C ATOM 4773 C VAL A 35 55.280 8.281 -3.750 1.00 34.94 0.251 C ATOM 4774 O VAL A 35 56.500 8.418 -3.904 1.00 32.65 -0.271 OA ATOM 4775 CB VAL A 35 54.864 6.119 -2.374 1.00 35.89 0.029 C ATOM 4776 CG1 VAL A 35 55.015 5.435 -3.723 1.00 37.74 0.002 C ATOM 4777 CG2 VAL A 35 56.055 5.875 -1.491 1.00 34.77 0.002 C ATOM 4778 N SER A 36 54.436 8.715 -4.677 1.00 36.05 -0.336 N ATOM 4779 HN SER A 36 53.434 8.686 -4.490 1.00 0.00 0.164 HD ATOM 4780 CA SER A 36 54.907 9.235 -5.963 1.00 42.05 0.189 C ATOM 4781 C SER A 36 55.664 10.561 -5.753 1.00 45.59 0.253 C ATOM 4782 O SER A 36 56.725 10.808 -6.364 1.00 44.79 -0.270 OA ATOM 4783 CB SER A 36 53.690 9.420 -6.914 1.00 44.72 0.169 C ATOM 4784 OG SER A 36 52.448 9.635 -6.239 1.00 49.18 -0.380 OA ATOM 4785 HG SER A 36 51.705 9.748 -6.820 1.00 0.00 0.211 HD ATOM 4786 N LYS A 37 55.126 11.325 -4.780 1.00 45.61 -0.337 N ATOM 4787 HN LYS A 37 54.317 10.965 -4.273 1.00 0.00 0.164 HD ATOM 4788 CA LYS A 37 55.641 12.640 -4.415 1.00 42.19 0.159 C ATOM 4789 C LYS A 37 57.085 12.567 -3.932 1.00 38.76 0.251 C ATOM 4790 O LYS A 37 57.811 13.554 -4.093 1.00 37.17 -0.271 OA ATOM 4791 CB LYS A 37 54.785 13.290 -3.320 1.00 43.19 0.032 C ATOM 4792 CG LYS A 37 53.373 13.742 -3.713 1.00 47.26 0.004 C ATOM 4793 CD LYS A 37 52.955 14.957 -2.856 1.00 52.70 0.032 C ATOM 4794 CE LYS A 37 51.503 15.465 -2.949 1.00 56.86 0.206 C ATOM 4795 NZ LYS A 37 50.521 14.642 -2.175 1.00 56.75 -0.064 N ATOM 4796 HZ1 LYS A 37 49.560 14.978 -2.237 1.00 0.00 0.275 HD ATOM 4797 HZ2 LYS A 37 50.811 14.561 -1.200 1.00 0.00 0.275 HD ATOM 4798 HZ3 LYS A 37 50.577 13.662 -2.453 1.00 0.00 0.275 HD ATOM 4799 N VAL A 38 57.502 11.398 -3.429 1.00 32.55 -0.338 N ATOM 4800 HN VAL A 38 56.843 10.622 -3.363 1.00 0.00 0.164 HD ATOM 4801 CA VAL A 38 58.870 11.206 -2.974 1.00 32.57 0.159 C ATOM 4802 C VAL A 38 59.786 11.268 -4.200 1.00 36.53 0.251 C ATOM 4803 O VAL A 38 60.765 12.016 -4.173 1.00 40.03 -0.271 OA ATOM 4804 CB VAL A 38 59.037 9.834 -2.231 1.00 26.59 0.029 C ATOM 4805 CG1 VAL A 38 60.492 9.611 -1.795 1.00 23.12 0.002 C ATOM 4806 CG2 VAL A 38 58.168 9.846 -0.979 1.00 22.85 0.002 C ATOM 4807 N ASP A 39 59.472 10.582 -5.303 1.00 41.53 -0.337 N ATOM 4808 HN ASP A 39 58.619 10.023 -5.319 1.00 0.00 0.164 HD ATOM 4809 CA ASP A 39 60.333 10.618 -6.494 1.00 44.04 0.170 C ATOM 4810 C ASP A 39 60.388 11.994 -7.137 1.00 42.87 0.252 C ATOM 4811 O ASP A 39 61.445 12.453 -7.579 1.00 46.15 -0.271 OA ATOM 4812 CB ASP A 39 59.854 9.620 -7.562 1.00 44.83 0.129 C ATOM 4813 CG ASP A 39 60.097 8.185 -7.144 1.00 44.18 0.188 C ATOM 4814 OD1 ASP A 39 61.213 7.868 -6.674 1.00 40.34 -0.647 OA ATOM 4815 OD2 ASP A 39 59.155 7.378 -7.290 1.00 48.58 -0.647 OA ATOM 4816 N ASP A 40 59.215 12.605 -7.145 1.00 40.39 -0.337 N ATOM 4817 HN ASP A 40 58.415 12.104 -6.760 1.00 0.00 0.164 HD ATOM 4818 CA ASP A 40 58.991 13.940 -7.665 1.00 40.71 0.170 C ATOM 4819 C ASP A 40 59.943 14.917 -6.946 1.00 39.78 0.252 C ATOM 4820 O ASP A 40 60.739 15.648 -7.558 1.00 43.17 -0.271 OA ATOM 4821 CB ASP A 40 57.515 14.190 -7.405 1.00 46.81 0.129 C ATOM 4822 CG ASP A 40 56.933 15.354 -8.147 1.00 51.24 0.188 C ATOM 4823 OD1 ASP A 40 57.227 16.503 -7.757 1.00 57.84 -0.647 OA ATOM 4824 OD2 ASP A 40 56.176 15.108 -9.107 1.00 54.05 -0.647 OA ATOM 4825 N PHE A 41 59.981 14.857 -5.635 1.00 34.73 -0.337 N ATOM 4826 HN PHE A 41 59.361 14.197 -5.166 1.00 0.00 0.164 HD ATOM 4827 CA PHE A 41 60.855 15.676 -4.814 1.00 30.35 0.164 C ATOM 4828 C PHE A 41 62.330 15.422 -5.125 1.00 29.74 0.251 C ATOM 4829 O PHE A 41 63.081 16.381 -5.355 1.00 30.73 -0.271 OA ATOM 4830 CB PHE A 41 60.542 15.368 -3.361 1.00 29.54 0.058 C ATOM 4831 CG PHE A 41 61.344 16.112 -2.344 1.00 28.63 -0.020 A ATOM 4832 CD1 PHE A 41 61.473 17.508 -2.389 1.00 29.27 -0.004 A ATOM 4833 CD2 PHE A 41 61.946 15.402 -1.306 1.00 28.28 -0.004 A ATOM 4834 CE1 PHE A 41 62.190 18.188 -1.410 1.00 23.11 0.000 A ATOM 4835 CE2 PHE A 41 62.665 16.080 -0.320 1.00 30.33 0.000 A ATOM 4836 CZ PHE A 41 62.786 17.475 -0.372 1.00 22.58 0.000 A ATOM 4837 N LEU A 42 62.726 14.159 -5.154 1.00 28.76 -0.338 N ATOM 4838 HN LEU A 42 62.030 13.438 -4.965 1.00 0.00 0.164 HD ATOM 4839 CA LEU A 42 64.096 13.727 -5.439 1.00 32.77 0.159 C ATOM 4840 C LEU A 42 64.638 14.104 -6.824 1.00 32.75 0.251 C ATOM 4841 O LEU A 42 65.849 14.261 -6.993 1.00 33.81 -0.271 OA ATOM 4842 CB LEU A 42 64.210 12.208 -5.307 1.00 33.34 0.032 C ATOM 4843 CG LEU A 42 64.074 11.537 -3.949 1.00 31.63 0.002 C ATOM 4844 CD1 LEU A 42 64.121 10.051 -4.201 1.00 33.41 0.000 C ATOM 4845 CD2 LEU A 42 65.163 11.978 -2.988 1.00 27.02 0.000 C ATOM 4846 N ALA A 43 63.757 14.209 -7.800 1.00 33.14 -0.338 N ATOM 4847 HN ALA A 43 62.781 13.985 -7.607 1.00 0.00 0.164 HD ATOM 4848 CA ALA A 43 64.125 14.631 -9.135 1.00 33.96 0.159 C ATOM 4849 C ALA A 43 64.231 16.142 -9.240 1.00 35.89 0.251 C ATOM 4850 O ALA A 43 65.026 16.621 -10.059 1.00 35.43 -0.271 OA ATOM 4851 CB ALA A 43 63.093 14.150 -10.129 1.00 35.50 0.034 C ATOM 4852 N ASN A 44 63.383 16.834 -8.474 1.00 33.57 -0.337 N ATOM 4853 HN ASN A 44 62.779 16.336 -7.820 1.00 0.00 0.164 HD ATOM 4854 CA ASN A 44 63.305 18.285 -8.556 1.00 32.60 0.169 C ATOM 4855 C ASN A 44 63.999 18.981 -7.395 1.00 35.30 0.251 C ATOM 4856 O ASN A 44 65.228 18.965 -7.387 1.00 37.43 -0.271 OA ATOM 4857 CB ASN A 44 61.835 18.679 -8.642 1.00 31.87 0.119 C ATOM 4858 CG ASN A 44 61.190 18.200 -9.924 1.00 32.57 0.230 C ATOM 4859 OD1 ASN A 44 61.422 18.740 -10.999 1.00 38.93 -0.273 OA ATOM 4860 ND2 ASN A 44 60.367 17.175 -9.896 1.00 33.07 -0.369 N ATOM 4861 1HD2 ASN A 44 60.174 16.725 -9.001 1.00 0.00 0.159 HD ATOM 4862 2HD2 ASN A 44 59.932 16.852 -10.760 1.00 0.00 0.159 HD ATOM 4863 N GLU A 45 63.328 19.515 -6.355 1.00 37.43 -0.337 N ATOM 4864 HN GLU A 45 62.317 19.387 -6.319 1.00 0.00 0.164 HD ATOM 4865 CA GLU A 45 63.973 20.276 -5.263 1.00 36.11 0.160 C ATOM 4866 C GLU A 45 65.166 19.604 -4.602 1.00 35.24 0.251 C ATOM 4867 O GLU A 45 66.080 20.302 -4.187 1.00 38.74 -0.271 OA ATOM 4868 CB GLU A 45 63.036 20.598 -4.106 1.00 36.27 0.043 C ATOM 4869 CG GLU A 45 61.855 21.492 -4.387 1.00 39.70 0.100 C ATOM 4870 CD GLU A 45 60.667 20.826 -5.047 1.00 42.39 0.185 C ATOM 4871 OE1 GLU A 45 60.633 19.582 -5.219 1.00 46.09 -0.647 OA ATOM 4872 OE2 GLU A 45 59.731 21.573 -5.379 1.00 44.78 -0.647 OA ATOM 4873 N ALA A 46 65.141 18.283 -4.522 1.00 34.03 -0.338 N ATOM 4874 HN ALA A 46 64.357 17.783 -4.941 1.00 0.00 0.164 HD ATOM 4875 CA ALA A 46 66.183 17.515 -3.863 1.00 36.40 0.159 C ATOM 4876 C ALA A 46 67.228 16.924 -4.812 1.00 39.80 0.251 C ATOM 4877 O ALA A 46 67.937 15.971 -4.433 1.00 43.99 -0.271 OA ATOM 4878 CB ALA A 46 65.486 16.431 -3.078 1.00 32.33 0.034 C ATOM 4879 N LYS A 47 67.378 17.426 -6.036 1.00 41.63 -0.338 N ATOM 4880 HN LYS A 47 66.811 18.218 -6.339 1.00 0.00 0.164 HD ATOM 4881 CA LYS A 47 68.358 16.837 -6.941 1.00 42.51 0.159 C ATOM 4882 C LYS A 47 69.693 17.450 -6.537 1.00 41.88 0.251 C ATOM 4883 O LYS A 47 69.810 18.652 -6.272 1.00 43.41 -0.271 OA ATOM 4884 CB LYS A 47 67.987 17.177 -8.386 1.00 45.27 0.032 C ATOM 4885 CG LYS A 47 68.136 16.136 -9.506 1.00 47.16 0.004 C ATOM 4886 CD LYS A 47 69.542 15.945 -10.058 1.00 48.85 0.032 C ATOM 4887 CE LYS A 47 69.564 15.532 -11.530 1.00 50.70 0.206 C ATOM 4888 NZ LYS A 47 68.911 14.220 -11.796 1.00 49.97 -0.064 N ATOM 4889 HZ1 LYS A 47 68.926 13.944 -12.778 1.00 0.00 0.275 HD ATOM 4890 HZ2 LYS A 47 67.957 14.214 -11.435 1.00 0.00 0.275 HD ATOM 4891 HZ3 LYS A 47 69.320 13.490 -11.212 1.00 0.00 0.275 HD ATOM 4892 N GLY A 48 70.678 16.578 -6.412 1.00 40.34 -0.336 N ATOM 4893 HN GLY A 48 70.481 15.586 -6.544 1.00 0.00 0.164 HD ATOM 4894 CA GLY A 48 72.035 16.993 -6.091 1.00 42.41 0.189 C ATOM 4895 C GLY A 48 72.272 17.275 -4.624 1.00 44.12 0.253 C ATOM 4896 O GLY A 48 73.196 18.027 -4.280 1.00 47.90 -0.270 OA ATOM 4897 N THR A 49 71.427 16.676 -3.776 1.00 45.85 -0.336 N ATOM 4898 HN THR A 49 70.681 16.102 -4.170 1.00 0.00 0.164 HD ATOM 4899 CA THR A 49 71.506 16.793 -2.316 1.00 41.59 0.186 C ATOM 4900 C THR A 49 71.736 15.432 -1.658 1.00 42.70 0.253 C ATOM 4901 O THR A 49 71.596 14.401 -2.326 1.00 42.52 -0.270 OA ATOM 4902 CB THR A 49 70.216 17.418 -1.748 1.00 39.65 0.140 C ATOM 4903 OG1 THR A 49 69.067 16.762 -2.269 1.00 40.63 -0.382 OA ATOM 4904 HG1 THR A 49 69.124 15.846 -2.025 1.00 0.00 0.210 HD ATOM 4905 CG2 THR A 49 70.124 18.891 -2.141 1.00 39.52 0.034 C ATOM 4906 N LYS A 50 72.042 15.438 -0.365 1.00 41.85 -0.337 N ATOM 4907 HN LYS A 50 72.054 16.329 0.131 1.00 0.00 0.164 HD ATOM 4908 CA LYS A 50 72.361 14.222 0.372 1.00 42.70 0.159 C ATOM 4909 C LYS A 50 71.175 13.355 0.811 1.00 41.63 0.251 C ATOM 4910 O LYS A 50 71.409 12.268 1.354 1.00 42.82 -0.271 OA ATOM 4911 CB LYS A 50 73.197 14.614 1.595 1.00 44.96 0.032 C ATOM 4912 CG LYS A 50 74.600 15.099 1.272 1.00 49.39 0.004 C ATOM 4913 CD LYS A 50 75.404 15.666 2.449 1.00 51.08 0.032 C ATOM 4914 CE LYS A 50 76.883 15.786 2.063 1.00 53.35 0.206 C ATOM 4915 NZ LYS A 50 77.467 17.141 2.290 1.00 58.27 -0.064 N ATOM 4916 HZ1 LYS A 50 78.451 17.221 2.033 1.00 0.00 0.275 HD ATOM 4917 HZ2 LYS A 50 77.326 17.433 3.257 1.00 0.00 0.275 HD ATOM 4918 HZ3 LYS A 50 76.914 17.852 1.811 1.00 0.00 0.275 HD ATOM 4919 N VAL A 51 69.951 13.832 0.549 1.00 39.03 -0.338 N ATOM 4920 HN VAL A 51 69.882 14.703 0.023 1.00 0.00 0.164 HD ATOM 4921 CA VAL A 51 68.707 13.187 0.967 1.00 39.15 0.159 C ATOM 4922 C VAL A 51 68.437 11.879 0.230 1.00 41.33 0.251 C ATOM 4923 O VAL A 51 68.739 11.741 -0.962 1.00 43.84 -0.271 OA ATOM 4924 CB VAL A 51 67.505 14.218 0.788 1.00 40.53 0.029 C ATOM 4925 CG1 VAL A 51 67.512 14.753 -0.616 1.00 40.23 0.002 C ATOM 4926 CG2 VAL A 51 66.127 13.581 0.963 1.00 40.44 0.002 C ATOM 4927 N LEU A 52 67.935 10.921 1.014 1.00 41.08 -0.338 N ATOM 4928 HN LEU A 52 67.831 11.123 2.008 1.00 0.00 0.164 HD ATOM 4929 CA LEU A 52 67.526 9.606 0.539 1.00 38.41 0.159 C ATOM 4930 C LEU A 52 65.997 9.605 0.426 1.00 36.13 0.251 C ATOM 4931 O LEU A 52 65.312 10.397 1.084 1.00 39.38 -0.271 OA ATOM 4932 CB LEU A 52 67.947 8.514 1.518 1.00 39.44 0.032 C ATOM 4933 CG LEU A 52 69.336 8.528 2.162 1.00 40.90 0.002 C ATOM 4934 CD1 LEU A 52 69.423 7.304 3.057 1.00 38.71 0.000 C ATOM 4935 CD2 LEU A 52 70.441 8.502 1.126 1.00 40.85 0.000 C ATOM 4936 N GLY A 53 65.462 8.709 -0.390 1.00 31.66 -0.336 N ATOM 4937 HN GLY A 53 66.084 8.080 -0.898 1.00 0.00 0.164 HD ATOM 4938 CA GLY A 53 64.032 8.581 -0.594 1.00 27.05 0.189 C ATOM 4939 C GLY A 53 63.621 7.218 -0.095 1.00 29.78 0.253 C ATOM 4940 O GLY A 53 64.480 6.339 0.031 1.00 32.52 -0.270 OA ATOM 4941 N ALA A 54 62.370 7.020 0.259 1.00 29.20 -0.337 N ATOM 4942 HN ALA A 54 61.711 7.796 0.203 1.00 0.00 0.164 HD ATOM 4943 CA ALA A 54 61.900 5.729 0.727 1.00 28.41 0.159 C ATOM 4944 C ALA A 54 60.580 5.515 0.022 1.00 28.70 0.251 C ATOM 4945 O ALA A 54 59.892 6.455 -0.402 1.00 24.57 -0.271 OA ATOM 4946 CB ALA A 54 61.729 5.755 2.236 1.00 26.35 0.034 C ATOM 4947 N HIS A 55 60.320 4.243 -0.211 1.00 29.90 -0.337 N ATOM 4948 HN HIS A 55 60.987 3.528 0.081 1.00 0.00 0.164 HD ATOM 4949 CA HIS A 55 59.091 3.852 -0.880 1.00 31.89 0.165 C ATOM 4950 C HIS A 55 58.199 2.942 -0.067 1.00 31.89 0.251 C ATOM 4951 O HIS A 55 57.175 2.462 -0.560 1.00 33.94 -0.271 OA ATOM 4952 CB HIS A 55 59.421 3.197 -2.213 1.00 32.45 0.077 C ATOM 4953 CG HIS A 55 59.567 4.225 -3.284 1.00 36.48 0.054 A ATOM 4954 ND1 HIS A 55 60.767 4.555 -3.874 1.00 36.17 -0.340 N ATOM 4955 HD1 HIS A 55 61.665 4.126 -3.650 1.00 0.00 0.167 HD ATOM 4956 CD2 HIS A 55 58.638 5.025 -3.867 1.00 38.31 0.086 A ATOM 4957 CE1 HIS A 55 60.590 5.502 -4.767 1.00 38.67 0.151 A ATOM 4958 NE2 HIS A 55 59.303 5.800 -4.774 1.00 38.86 -0.336 N ATOM 4959 HE2 HIS A 55 58.869 6.506 -5.370 1.00 0.00 0.168 HD ATOM 4960 N SER A 56 58.587 2.743 1.184 1.00 31.03 -0.336 N ATOM 4961 HN SER A 56 59.493 3.104 1.484 1.00 0.00 0.164 HD ATOM 4962 CA SER A 56 57.767 2.031 2.137 1.00 30.24 0.189 C ATOM 4963 C SER A 56 58.288 2.471 3.495 1.00 33.44 0.253 C ATOM 4964 O SER A 56 59.466 2.840 3.632 1.00 29.26 -0.270 OA ATOM 4965 CB SER A 56 57.922 0.515 1.974 1.00 27.90 0.169 C ATOM 4966 OG SER A 56 59.245 0.043 2.166 1.00 29.85 -0.380 OA ATOM 4967 HG SER A 56 59.341 -0.897 2.065 1.00 0.00 0.211 HD ATOM 4968 N LEU A 57 57.410 2.284 4.466 1.00 35.58 -0.337 N ATOM 4969 HN LEU A 57 56.502 1.899 4.207 1.00 0.00 0.164 HD ATOM 4970 CA LEU A 57 57.629 2.580 5.866 1.00 36.72 0.159 C ATOM 4971 C LEU A 57 58.729 1.660 6.361 1.00 38.25 0.251 C ATOM 4972 O LEU A 57 59.707 2.148 6.925 1.00 41.24 -0.271 OA ATOM 4973 CB LEU A 57 56.314 2.342 6.587 1.00 37.33 0.032 C ATOM 4974 CG LEU A 57 55.755 3.365 7.566 1.00 35.62 0.002 C ATOM 4975 CD1 LEU A 57 56.136 4.781 7.199 1.00 31.27 0.000 C ATOM 4976 CD2 LEU A 57 54.242 3.163 7.564 1.00 35.10 0.000 C ATOM 4977 N GLU A 58 58.637 0.371 6.030 1.00 38.49 -0.338 N ATOM 4978 HN GLU A 58 57.850 0.062 5.460 1.00 0.00 0.164 HD ATOM 4979 CA GLU A 58 59.631 -0.615 6.460 1.00 38.08 0.160 C ATOM 4980 C GLU A 58 61.030 -0.321 5.890 1.00 38.21 0.251 C ATOM 4981 O GLU A 58 62.053 -0.571 6.551 1.00 35.59 -0.271 OA ATOM 4982 CB GLU A 58 59.207 -2.016 6.038 1.00 39.64 0.043 C ATOM 4983 CG GLU A 58 57.818 -2.528 6.413 1.00 42.49 0.100 C ATOM 4984 CD GLU A 58 56.685 -2.081 5.501 1.00 46.76 0.185 C ATOM 4985 OE1 GLU A 58 56.919 -1.862 4.294 1.00 52.21 -0.647 OA ATOM 4986 OE2 GLU A 58 55.535 -1.969 5.980 1.00 48.93 -0.647 OA ATOM 4987 N GLU A 59 61.055 0.255 4.675 1.00 36.83 -0.338 N ATOM 4988 HN GLU A 59 60.174 0.431 4.192 1.00 0.00 0.164 HD ATOM 4989 CA GLU A 59 62.314 0.637 4.025 1.00 33.38 0.160 C ATOM 4990 C GLU A 59 62.834 1.891 4.710 1.00 33.44 0.251 C ATOM 4991 O GLU A 59 64.027 1.938 5.006 1.00 34.06 -0.271 OA ATOM 4992 CB GLU A 59 62.104 0.957 2.559 1.00 34.54 0.043 C ATOM 4993 CG GLU A 59 63.307 1.357 1.715 1.00 30.15 0.100 C ATOM 4994 CD GLU A 59 62.929 1.849 0.332 1.00 33.28 0.185 C ATOM 4995 OE1 GLU A 59 61.773 1.663 -0.117 1.00 34.02 -0.647 OA ATOM 4996 OE2 GLU A 59 63.807 2.437 -0.329 1.00 36.29 -0.647 OA ATOM 4997 N MET A 60 61.947 2.851 5.019 1.00 36.27 -0.337 N ATOM 4998 HN MET A 60 60.961 2.687 4.815 1.00 0.00 0.164 HD ATOM 4999 CA MET A 60 62.330 4.120 5.634 1.00 34.01 0.160 C ATOM 5000 C MET A 60 62.912 3.843 7.015 1.00 37.31 0.251 C ATOM 5001 O MET A 60 63.933 4.454 7.359 1.00 39.12 -0.271 OA ATOM 5002 CB MET A 60 61.123 5.041 5.762 1.00 32.30 0.043 C ATOM 5003 CG MET A 60 61.452 6.376 6.386 1.00 35.35 0.060 C ATOM 5004 SD MET A 60 60.016 7.112 7.193 1.00 43.03 -0.139 SA ATOM 5005 CE MET A 60 59.651 5.957 8.515 1.00 39.55 0.069 C ATOM 5006 N VAL A 61 62.355 2.882 7.773 1.00 38.83 -0.338 N ATOM 5007 HN VAL A 61 61.548 2.366 7.422 1.00 0.00 0.164 HD ATOM 5008 CA VAL A 61 62.897 2.569 9.098 1.00 41.17 0.159 C ATOM 5009 C VAL A 61 64.297 1.927 8.966 1.00 39.38 0.251 C ATOM 5010 O VAL A 61 65.181 2.252 9.764 1.00 42.34 -0.271 OA ATOM 5011 CB VAL A 61 61.855 1.662 9.897 1.00 41.65 0.029 C ATOM 5012 CG1 VAL A 61 61.766 0.238 9.424 1.00 45.56 0.002 C ATOM 5013 CG2 VAL A 61 62.294 1.629 11.341 1.00 43.55 0.002 C ATOM 5014 N SER A 62 64.587 1.131 7.931 1.00 39.84 -0.336 N ATOM 5015 HN SER A 62 63.875 0.944 7.225 1.00 0.00 0.164 HD ATOM 5016 CA SER A 62 65.921 0.521 7.797 1.00 41.97 0.189 C ATOM 5017 C SER A 62 67.000 1.482 7.324 1.00 39.34 0.253 C ATOM 5018 O SER A 62 68.197 1.209 7.495 1.00 40.66 -0.270 OA ATOM 5019 CB SER A 62 65.903 -0.691 6.837 1.00 45.27 0.169 C ATOM 5020 OG SER A 62 64.838 -0.771 5.883 1.00 51.41 -0.380 OA ATOM 5021 HG SER A 62 64.827 -1.516 5.293 1.00 0.00 0.211 HD ATOM 5022 N LYS A 63 66.607 2.586 6.697 1.00 38.13 -0.337 N ATOM 5023 HN LYS A 63 65.615 2.719 6.500 1.00 0.00 0.164 HD ATOM 5024 CA LYS A 63 67.560 3.617 6.281 1.00 37.40 0.159 C ATOM 5025 C LYS A 63 68.137 4.369 7.476 1.00 38.04 0.251 C ATOM 5026 O LYS A 63 69.256 4.894 7.354 1.00 36.66 -0.271 OA ATOM 5027 CB LYS A 63 66.916 4.652 5.353 1.00 35.43 0.032 C ATOM 5028 CG LYS A 63 66.436 4.157 3.993 1.00 39.86 0.004 C ATOM 5029 CD LYS A 63 67.564 3.637 3.104 1.00 43.06 0.032 C ATOM 5030 CE LYS A 63 67.389 4.067 1.640 1.00 44.92 0.206 C ATOM 5031 NZ LYS A 63 66.126 3.570 1.023 1.00 45.76 -0.064 N ATOM 5032 HZ1 LYS A 63 66.010 3.856 0.051 1.00 0.00 0.275 HD ATOM 5033 HZ2 LYS A 63 65.318 3.847 1.580 1.00 0.00 0.275 HD ATOM 5034 HZ3 LYS A 63 66.054 2.557 1.113 1.00 0.00 0.275 HD ATOM 5035 N LEU A 64 67.454 4.353 8.622 1.00 39.38 -0.338 N ATOM 5036 HN LEU A 64 66.632 3.752 8.686 1.00 0.00 0.164 HD ATOM 5037 CA LEU A 64 67.819 5.150 9.791 1.00 38.85 0.159 C ATOM 5038 C LEU A 64 68.877 4.641 10.737 1.00 38.37 0.251 C ATOM 5039 O LEU A 64 69.009 3.436 10.955 1.00 39.97 -0.271 OA ATOM 5040 CB LEU A 64 66.570 5.438 10.613 1.00 38.42 0.032 C ATOM 5041 CG LEU A 64 65.550 6.332 9.913 1.00 38.79 0.002 C ATOM 5042 CD1 LEU A 64 64.412 6.585 10.859 1.00 35.65 0.000 C ATOM 5043 CD2 LEU A 64 66.173 7.657 9.504 1.00 36.87 0.000 C ATOM 5044 N LYS A 65 69.665 5.604 11.200 1.00 40.05 -0.338 N ATOM 5045 HN LYS A 65 69.556 6.549 10.831 1.00 0.00 0.164 HD ATOM 5046 CA LYS A 65 70.680 5.358 12.217 1.00 43.85 0.159 C ATOM 5047 C LYS A 65 69.887 5.168 13.509 1.00 45.61 0.251 C ATOM 5048 O LYS A 65 68.763 5.684 13.672 1.00 48.26 -0.271 OA ATOM 5049 CB LYS A 65 71.636 6.548 12.430 1.00 39.97 0.032 C ATOM 5050 CG LYS A 65 72.645 6.818 11.335 1.00 40.50 0.004 C ATOM 5051 CD LYS A 65 73.596 7.921 11.766 1.00 43.33 0.032 C ATOM 5052 CE LYS A 65 74.649 8.253 10.717 1.00 46.02 0.206 C ATOM 5053 NZ LYS A 65 74.095 8.921 9.504 1.00 48.84 -0.064 N ATOM 5054 HZ1 LYS A 65 74.800 9.143 8.801 1.00 0.00 0.275 HD ATOM 5055 HZ2 LYS A 65 73.567 9.755 9.761 1.00 0.00 0.275 HD ATOM 5056 HZ3 LYS A 65 73.344 8.363 9.097 1.00 0.00 0.275 HD ATOM 5057 N LYS A 66 70.428 4.351 14.391 1.00 44.01 -0.338 N ATOM 5058 HN LYS A 66 71.289 3.850 14.172 1.00 0.00 0.164 HD ATOM 5059 CA LYS A 66 69.785 4.176 15.671 1.00 43.87 0.160 C ATOM 5060 C LYS A 66 70.393 5.188 16.644 1.00 42.21 0.254 C ATOM 5061 O LYS A 66 71.616 5.379 16.580 1.00 42.12 -0.270 OA ATOM 5062 CB LYS A 66 69.969 2.724 16.097 1.00 44.62 0.032 C ATOM 5063 CG LYS A 66 68.939 1.909 15.305 1.00 44.50 0.004 C ATOM 5064 CD LYS A 66 68.873 0.436 15.675 1.00 47.05 0.032 C ATOM 5065 CE LYS A 66 70.125 -0.333 15.274 1.00 49.66 0.206 C ATOM 5066 NZ LYS A 66 70.009 -1.777 15.622 1.00 53.36 -0.064 N ATOM 5067 HZ1 LYS A 66 70.847 -2.292 15.353 1.00 0.00 0.275 HD ATOM 5068 HZ2 LYS A 66 69.169 -2.193 15.219 1.00 0.00 0.275 HD ATOM 5069 HZ3 LYS A 66 69.790 -1.907 16.610 1.00 0.00 0.275 HD ATOM 5070 N PRO A 67 69.596 5.889 17.498 1.00 38.79 -0.312 N ATOM 5071 CA PRO A 67 68.128 5.778 17.643 1.00 35.73 0.163 C ATOM 5072 C PRO A 67 67.364 6.326 16.451 1.00 35.49 0.251 C ATOM 5073 O PRO A 67 67.590 7.478 16.086 1.00 39.81 -0.271 OA ATOM 5074 CB PRO A 67 67.757 6.557 18.882 1.00 35.07 0.034 C ATOM 5075 CG PRO A 67 69.085 6.821 19.500 1.00 37.74 0.027 C ATOM 5076 CD PRO A 67 70.005 7.029 18.336 1.00 37.66 0.105 C ATOM 5077 N ARG A 68 66.510 5.529 15.831 1.00 37.34 -0.338 N ATOM 5078 HN ARG A 68 66.440 4.556 16.129 1.00 0.00 0.164 HD ATOM 5079 CA ARG A 68 65.660 5.995 14.730 1.00 38.75 0.159 C ATOM 5080 C ARG A 68 64.893 7.270 15.123 1.00 39.48 0.251 C ATOM 5081 O ARG A 68 64.075 7.237 16.054 1.00 39.28 -0.271 OA ATOM 5082 CB ARG A 68 64.596 4.954 14.325 1.00 36.67 0.034 C ATOM 5083 CG ARG A 68 64.830 3.837 13.326 1.00 36.67 0.027 C ATOM 5084 CD ARG A 68 65.785 2.818 13.844 1.00 39.25 0.116 C ATOM 5085 NE ARG A 68 65.746 1.592 13.059 1.00 38.79 -0.212 N ATOM 5086 HE ARG A 68 66.043 1.635 12.084 1.00 0.00 0.178 HD ATOM 5087 CZ ARG A 68 65.347 0.424 13.539 1.00 40.97 0.666 C ATOM 5088 NH1 ARG A 68 64.946 0.307 14.802 1.00 40.61 -0.235 N ATOM 5089 1HH1 ARG A 68 64.639 -0.593 15.172 1.00 0.00 0.174 HD ATOM 5090 2HH1 ARG A 68 64.932 1.127 15.408 1.00 0.00 0.174 HD ATOM 5091 NH2 ARG A 68 65.365 -0.643 12.750 1.00 40.51 -0.235 N ATOM 5092 1HH2 ARG A 68 65.058 -1.543 13.120 1.00 0.00 0.174 HD ATOM 5093 2HH2 ARG A 68 65.672 -0.553 11.782 1.00 0.00 0.174 HD ATOM 5094 N ARG A 69 65.238 8.395 14.507 1.00 38.03 -0.338 N ATOM 5095 HN ARG A 69 66.050 8.394 13.890 1.00 0.00 0.164 HD ATOM 5096 CA ARG A 69 64.486 9.631 14.689 1.00 33.64 0.159 C ATOM 5097 C ARG A 69 63.584 9.826 13.478 1.00 32.66 0.251 C ATOM 5098 O ARG A 69 64.054 9.702 12.342 1.00 31.16 -0.271 OA ATOM 5099 CB ARG A 69 65.448 10.801 14.811 1.00 33.94 0.034 C ATOM 5100 CG ARG A 69 66.245 10.796 16.089 1.00 33.64 0.027 C ATOM 5101 CD ARG A 69 67.525 11.568 15.904 1.00 36.75 0.116 C ATOM 5102 NE ARG A 69 68.626 10.662 16.189 1.00 40.89 -0.212 N ATOM 5103 HE ARG A 69 68.490 9.990 16.945 1.00 0.00 0.178 HD ATOM 5104 CZ ARG A 69 69.789 10.630 15.556 1.00 40.96 0.666 C ATOM 5105 NH1 ARG A 69 70.063 11.462 14.562 1.00 42.58 -0.235 N ATOM 5106 1HH1 ARG A 69 69.365 12.146 14.269 1.00 0.00 0.174 HD ATOM 5107 2HH1 ARG A 69 70.959 11.437 14.075 1.00 0.00 0.174 HD ATOM 5108 NH2 ARG A 69 70.696 9.741 15.937 1.00 46.26 -0.235 N ATOM 5109 1HH2 ARG A 69 70.485 9.100 16.702 1.00 0.00 0.174 HD ATOM 5110 2HH2 ARG A 69 71.592 9.716 15.450 1.00 0.00 0.174 HD ATOM 5111 N ILE A 70 62.298 10.081 13.667 1.00 34.39 -0.338 N ATOM 5112 HN ILE A 70 61.940 10.097 14.622 1.00 0.00 0.164 HD ATOM 5113 CA ILE A 70 61.372 10.340 12.572 1.00 32.15 0.159 C ATOM 5114 C ILE A 70 60.351 11.389 13.011 1.00 32.18 0.251 C ATOM 5115 O ILE A 70 59.821 11.384 14.124 1.00 32.38 -0.271 OA ATOM 5116 CB ILE A 70 60.746 8.931 12.096 1.00 31.90 0.029 C ATOM 5117 CG1 ILE A 70 59.610 9.190 11.095 1.00 29.29 0.002 C ATOM 5118 CG2 ILE A 70 60.321 8.073 13.277 1.00 35.89 0.002 C ATOM 5119 CD1 ILE A 70 58.181 9.273 11.584 1.00 30.91 0.000 C ATOM 5120 N ILE A 71 60.241 12.346 12.102 1.00 29.50 -0.338 N ATOM 5121 HN ILE A 71 60.808 12.250 11.260 1.00 0.00 0.164 HD ATOM 5122 CA ILE A 71 59.391 13.518 12.190 1.00 29.10 0.159 C ATOM 5123 C ILE A 71 58.136 13.232 11.360 1.00 32.86 0.251 C ATOM 5124 O ILE A 71 58.209 12.633 10.279 1.00 39.79 -0.271 OA ATOM 5125 CB ILE A 71 60.098 14.781 11.610 1.00 28.66 0.029 C ATOM 5126 CG1 ILE A 71 61.389 15.064 12.385 1.00 30.71 0.002 C ATOM 5127 CG2 ILE A 71 59.178 15.998 11.724 1.00 29.40 0.002 C ATOM 5128 CD1 ILE A 71 62.174 16.268 11.878 1.00 32.54 0.000 C ATOM 5129 N LEU A 72 56.989 13.657 11.855 1.00 33.74 -0.338 N ATOM 5130 HN LEU A 72 57.002 14.114 12.767 1.00 0.00 0.164 HD ATOM 5131 CA LEU A 72 55.708 13.515 11.184 1.00 33.81 0.159 C ATOM 5132 C LEU A 72 55.250 14.964 10.974 1.00 34.97 0.251 C ATOM 5133 O LEU A 72 55.270 15.785 11.916 1.00 33.12 -0.271 OA ATOM 5134 CB LEU A 72 54.653 12.825 12.056 1.00 35.16 0.032 C ATOM 5135 CG LEU A 72 54.824 11.480 12.754 1.00 37.15 0.002 C ATOM 5136 CD1 LEU A 72 53.570 11.193 13.536 1.00 35.34 0.000 C ATOM 5137 CD2 LEU A 72 54.954 10.354 11.771 1.00 36.68 0.000 C ATOM 5138 N LEU A 73 54.865 15.270 9.744 1.00 32.04 -0.338 N ATOM 5139 HN LEU A 73 54.934 14.563 9.012 1.00 0.00 0.164 HD ATOM 5140 CA LEU A 73 54.351 16.574 9.411 1.00 30.65 0.159 C ATOM 5141 C LEU A 73 53.168 16.311 8.494 1.00 32.05 0.251 C ATOM 5142 O LEU A 73 53.143 16.653 7.314 1.00 32.75 -0.271 OA ATOM 5143 CB LEU A 73 55.450 17.388 8.727 1.00 30.77 0.032 C ATOM 5144 CG LEU A 73 55.441 18.908 8.961 1.00 31.71 0.002 C ATOM 5145 CD1 LEU A 73 55.821 19.217 10.394 1.00 30.29 0.000 C ATOM 5146 CD2 LEU A 73 56.500 19.580 8.118 1.00 32.39 0.000 C ATOM 5147 N VAL A 74 52.160 15.673 9.078 1.00 37.07 -0.338 N ATOM 5148 HN VAL A 74 52.285 15.388 10.049 1.00 0.00 0.164 HD ATOM 5149 CA VAL A 74 50.877 15.345 8.436 1.00 38.50 0.159 C ATOM 5150 C VAL A 74 49.769 16.175 9.122 1.00 42.06 0.251 C ATOM 5151 O VAL A 74 50.067 16.866 10.124 1.00 41.48 -0.271 OA ATOM 5152 CB VAL A 74 50.544 13.810 8.547 1.00 32.09 0.029 C ATOM 5153 CG1 VAL A 74 51.513 13.072 7.664 1.00 28.87 0.002 C ATOM 5154 CG2 VAL A 74 50.711 13.256 9.938 1.00 30.65 0.002 C ATOM 5155 N LYS A 75 48.542 16.159 8.558 1.00 43.25 -0.338 N ATOM 5156 HN LYS A 75 48.397 15.606 7.713 1.00 0.00 0.164 HD ATOM 5157 CA LYS A 75 47.411 16.906 9.114 1.00 44.29 0.159 C ATOM 5158 C LYS A 75 47.061 16.308 10.476 1.00 41.97 0.251 C ATOM 5159 O LYS A 75 46.971 15.082 10.647 1.00 44.71 -0.271 OA ATOM 5160 CB LYS A 75 46.186 16.846 8.163 1.00 46.11 0.032 C ATOM 5161 CG LYS A 75 46.132 17.921 7.040 1.00 53.01 0.004 C ATOM 5162 CD LYS A 75 45.622 19.366 7.378 1.00 54.26 0.032 C ATOM 5163 CE LYS A 75 46.588 20.316 8.122 1.00 54.79 0.206 C ATOM 5164 NZ LYS A 75 46.020 20.969 9.348 1.00 52.00 -0.064 N ATOM 5165 HZ1 LYS A 75 46.657 21.596 9.839 1.00 0.00 0.275 HD ATOM 5166 HZ2 LYS A 75 45.660 20.261 9.988 1.00 0.00 0.275 HD ATOM 5167 HZ3 LYS A 75 45.155 21.457 9.117 1.00 0.00 0.275 HD ATOM 5168 N ALA A 76 46.947 17.207 11.435 1.00 38.65 -0.338 N ATOM 5169 HN ALA A 76 47.035 18.195 11.197 1.00 0.00 0.164 HD ATOM 5170 CA ALA A 76 46.701 16.839 12.819 1.00 36.17 0.159 C ATOM 5171 C ALA A 76 45.373 16.131 13.018 1.00 35.82 0.251 C ATOM 5172 O ALA A 76 44.388 16.476 12.370 1.00 35.07 -0.271 OA ATOM 5173 CB ALA A 76 46.758 18.087 13.660 1.00 34.78 0.034 C ATOM 5174 N GLY A 77 45.360 15.169 13.920 1.00 37.72 -0.336 N ATOM 5175 HN GLY A 77 46.233 14.943 14.397 1.00 0.00 0.164 HD ATOM 5176 CA GLY A 77 44.179 14.419 14.269 1.00 37.26 0.189 C ATOM 5177 C GLY A 77 44.452 12.946 14.103 1.00 40.05 0.253 C ATOM 5178 O GLY A 77 45.421 12.378 14.614 1.00 36.95 -0.270 OA ATOM 5179 N GLN A 78 43.608 12.333 13.298 1.00 42.66 -0.337 N ATOM 5180 HN GLN A 78 42.898 12.873 12.803 1.00 0.00 0.164 HD ATOM 5181 CA GLN A 78 43.679 10.895 13.109 1.00 47.45 0.160 C ATOM 5182 C GLN A 78 44.950 10.458 12.367 1.00 44.61 0.251 C ATOM 5183 O GLN A 78 45.543 9.452 12.785 1.00 44.05 -0.271 OA ATOM 5184 CB GLN A 78 42.422 10.440 12.346 1.00 55.97 0.042 C ATOM 5185 CG GLN A 78 42.159 8.936 12.271 1.00 62.26 0.090 C ATOM 5186 CD GLN A 78 41.588 8.299 13.534 1.00 67.50 0.227 C ATOM 5187 OE1 GLN A 78 40.452 7.835 13.491 1.00 71.35 -0.273 OA ATOM 5188 NE2 GLN A 78 42.241 8.188 14.683 1.00 66.21 -0.369 N ATOM 5189 1HE2 GLN A 78 43.185 8.573 14.719 1.00 0.00 0.159 HD ATOM 5190 2HE2 GLN A 78 41.859 7.762 15.528 1.00 0.00 0.159 HD ATOM 5191 N ALA A 79 45.402 11.217 11.363 1.00 39.45 -0.338 N ATOM 5192 HN ALA A 79 44.938 12.104 11.167 1.00 0.00 0.164 HD ATOM 5193 CA ALA A 79 46.537 10.816 10.540 1.00 35.19 0.159 C ATOM 5194 C ALA A 79 47.785 10.528 11.369 1.00 35.54 0.251 C ATOM 5195 O ALA A 79 48.386 9.467 11.172 1.00 37.89 -0.271 OA ATOM 5196 CB ALA A 79 46.789 11.902 9.521 1.00 29.18 0.034 C ATOM 5197 N VAL A 80 48.079 11.399 12.343 1.00 34.57 -0.338 N ATOM 5198 HN VAL A 80 47.484 12.223 12.430 1.00 0.00 0.164 HD ATOM 5199 CA VAL A 80 49.196 11.262 13.302 1.00 30.28 0.159 C ATOM 5200 C VAL A 80 49.112 9.911 14.023 1.00 31.71 0.251 C ATOM 5201 O VAL A 80 50.110 9.183 14.081 1.00 28.34 -0.271 OA ATOM 5202 CB VAL A 80 49.172 12.394 14.384 1.00 30.61 0.029 C ATOM 5203 CG1 VAL A 80 50.303 12.247 15.406 1.00 28.68 0.002 C ATOM 5204 CG2 VAL A 80 49.331 13.727 13.674 1.00 32.85 0.002 C ATOM 5205 N ASP A 81 47.916 9.569 14.504 1.00 31.22 -0.337 N ATOM 5206 HN ASP A 81 47.130 10.207 14.382 1.00 0.00 0.164 HD ATOM 5207 CA ASP A 81 47.705 8.306 15.199 1.00 31.99 0.170 C ATOM 5208 C ASP A 81 47.855 7.101 14.298 1.00 35.52 0.252 C ATOM 5209 O ASP A 81 48.453 6.104 14.696 1.00 31.58 -0.271 OA ATOM 5210 CB ASP A 81 46.333 8.258 15.821 1.00 29.51 0.129 C ATOM 5211 CG ASP A 81 46.369 8.985 17.133 1.00 34.36 0.188 C ATOM 5212 OD1 ASP A 81 47.212 8.632 17.991 1.00 38.14 -0.647 OA ATOM 5213 OD2 ASP A 81 45.559 9.913 17.304 1.00 36.79 -0.647 OA ATOM 5214 N ASN A 82 47.327 7.241 13.085 1.00 38.92 -0.337 N ATOM 5215 HN ASN A 82 46.860 8.117 12.851 1.00 0.00 0.164 HD ATOM 5216 CA ASN A 82 47.392 6.192 12.082 1.00 41.64 0.169 C ATOM 5217 C ASN A 82 48.872 5.917 11.813 1.00 43.29 0.251 C ATOM 5218 O ASN A 82 49.320 4.769 11.915 1.00 48.17 -0.271 OA ATOM 5219 CB ASN A 82 46.692 6.638 10.795 1.00 43.84 0.119 C ATOM 5220 CG ASN A 82 45.171 6.639 10.832 1.00 47.01 0.230 C ATOM 5221 OD1 ASN A 82 44.537 6.629 9.777 1.00 47.60 -0.273 OA ATOM 5222 ND2 ASN A 82 44.474 6.688 11.960 1.00 49.41 -0.369 N ATOM 5223 1HD2 ASN A 82 44.999 6.696 12.834 1.00 0.00 0.159 HD ATOM 5224 2HD2 ASN A 82 43.454 6.689 11.985 1.00 0.00 0.159 HD ATOM 5225 N PHE A 83 49.667 6.953 11.591 1.00 41.69 -0.337 N ATOM 5226 HN PHE A 83 49.272 7.893 11.588 1.00 0.00 0.164 HD ATOM 5227 CA PHE A 83 51.094 6.779 11.351 1.00 40.18 0.164 C ATOM 5228 C PHE A 83 51.852 6.226 12.554 1.00 43.20 0.251 C ATOM 5229 O PHE A 83 52.722 5.365 12.377 1.00 43.53 -0.271 OA ATOM 5230 CB PHE A 83 51.690 8.110 10.912 1.00 40.04 0.058 C ATOM 5231 CG PHE A 83 51.837 8.143 9.424 1.00 40.68 -0.020 A ATOM 5232 CD1 PHE A 83 52.712 7.241 8.786 1.00 43.76 -0.004 A ATOM 5233 CD2 PHE A 83 51.099 9.058 8.655 1.00 41.93 -0.004 A ATOM 5234 CE1 PHE A 83 52.849 7.253 7.398 1.00 43.48 0.000 A ATOM 5235 CE2 PHE A 83 51.232 9.077 7.263 1.00 43.85 0.000 A ATOM 5236 CZ PHE A 83 52.105 8.174 6.640 1.00 45.04 0.000 A ATOM 5237 N ILE A 84 51.502 6.692 13.756 1.00 43.13 -0.338 N ATOM 5238 HN ILE A 84 50.802 7.432 13.801 1.00 0.00 0.164 HD ATOM 5239 CA ILE A 84 52.068 6.199 15.009 1.00 45.19 0.159 C ATOM 5240 C ILE A 84 51.835 4.683 15.106 1.00 46.21 0.251 C ATOM 5241 O ILE A 84 52.799 3.933 15.312 1.00 45.47 -0.271 OA ATOM 5242 CB ILE A 84 51.407 6.964 16.214 1.00 44.86 0.029 C ATOM 5243 CG1 ILE A 84 52.066 8.356 16.296 1.00 43.34 0.002 C ATOM 5244 CG2 ILE A 84 51.603 6.237 17.550 1.00 43.93 0.002 C ATOM 5245 CD1 ILE A 84 51.466 9.292 17.315 1.00 40.58 0.000 C ATOM 5246 N GLU A 85 50.578 4.270 14.913 1.00 45.50 -0.338 N ATOM 5247 HN GLU A 85 49.869 4.976 14.717 1.00 0.00 0.164 HD ATOM 5248 CA GLU A 85 50.156 2.878 14.965 1.00 45.46 0.160 C ATOM 5249 C GLU A 85 50.976 2.039 14.011 1.00 45.41 0.251 C ATOM 5250 O GLU A 85 51.482 1.003 14.436 1.00 48.79 -0.271 OA ATOM 5251 CB GLU A 85 48.675 2.717 14.595 1.00 47.53 0.043 C ATOM 5252 CG GLU A 85 47.723 2.433 15.760 1.00 52.89 0.100 C ATOM 5253 CD GLU A 85 47.227 3.627 16.579 1.00 57.39 0.185 C ATOM 5254 OE1 GLU A 85 48.045 4.333 17.229 1.00 59.38 -0.647 OA ATOM 5255 OE2 GLU A 85 45.992 3.855 16.572 1.00 57.09 -0.647 OA ATOM 5256 N LYS A 86 51.167 2.479 12.769 1.00 44.63 -0.338 N ATOM 5257 HN LYS A 86 50.747 3.363 12.482 1.00 0.00 0.164 HD ATOM 5258 CA LYS A 86 51.968 1.718 11.807 1.00 41.37 0.159 C ATOM 5259 C LYS A 86 53.455 1.639 12.178 1.00 39.52 0.251 C ATOM 5260 O LYS A 86 54.073 0.598 11.972 1.00 38.41 -0.271 OA ATOM 5261 CB LYS A 86 51.868 2.325 10.397 1.00 43.78 0.032 C ATOM 5262 CG LYS A 86 50.746 1.899 9.455 1.00 45.91 0.004 C ATOM 5263 CD LYS A 86 49.383 2.478 9.783 1.00 51.34 0.032 C ATOM 5264 CE LYS A 86 48.663 2.968 8.525 1.00 51.78 0.206 C ATOM 5265 NZ LYS A 86 47.355 3.625 8.836 1.00 57.89 -0.064 N ATOM 5266 HZ1 LYS A 86 46.875 3.952 7.997 1.00 0.00 0.275 HD ATOM 5267 HZ2 LYS A 86 47.474 4.382 9.510 1.00 0.00 0.275 HD ATOM 5268 HZ3 LYS A 86 46.756 3.010 9.386 1.00 0.00 0.275 HD ATOM 5269 N LEU A 87 54.052 2.680 12.747 1.00 38.05 -0.338 N ATOM 5270 HN LEU A 87 53.486 3.492 12.996 1.00 0.00 0.164 HD ATOM 5271 CA LEU A 87 55.481 2.712 13.031 1.00 33.85 0.159 C ATOM 5272 C LEU A 87 55.918 1.891 14.231 1.00 34.47 0.251 C ATOM 5273 O LEU A 87 56.999 1.304 14.201 1.00 33.45 -0.271 OA ATOM 5274 CB LEU A 87 55.906 4.173 13.218 1.00 33.78 0.032 C ATOM 5275 CG LEU A 87 55.878 5.039 11.966 1.00 32.54 0.002 C ATOM 5276 CD1 LEU A 87 55.775 6.492 12.350 1.00 33.54 0.000 C ATOM 5277 CD2 LEU A 87 57.128 4.773 11.150 1.00 32.39 0.000 C ATOM 5278 N VAL A 88 55.067 1.774 15.248 1.00 37.10 -0.338 N ATOM 5279 HN VAL A 88 54.129 2.166 15.162 1.00 0.00 0.164 HD ATOM 5280 CA VAL A 88 55.451 1.093 16.490 1.00 38.78 0.160 C ATOM 5281 C VAL A 88 55.868 -0.372 16.315 1.00 38.91 0.254 C ATOM 5282 O VAL A 88 56.964 -0.681 16.787 1.00 37.81 -0.270 OA ATOM 5283 CB VAL A 88 54.284 1.226 17.530 1.00 39.05 0.029 C ATOM 5284 CG1 VAL A 88 54.544 0.455 18.822 1.00 38.26 0.002 C ATOM 5285 CG2 VAL A 88 54.175 2.702 17.901 1.00 34.96 0.002 C ATOM 5286 N PRO A 89 55.187 -1.311 15.627 1.00 38.95 -0.312 N ATOM 5287 CA PRO A 89 55.749 -2.640 15.369 1.00 39.94 0.163 C ATOM 5288 C PRO A 89 57.105 -2.612 14.682 1.00 39.89 0.251 C ATOM 5289 O PRO A 89 57.844 -3.581 14.860 1.00 40.42 -0.271 OA ATOM 5290 CB PRO A 89 54.694 -3.367 14.534 1.00 42.17 0.034 C ATOM 5291 CG PRO A 89 54.126 -2.200 13.798 1.00 42.35 0.027 C ATOM 5292 CD PRO A 89 53.904 -1.204 14.910 1.00 40.37 0.105 C ATOM 5293 N LEU A 90 57.411 -1.542 13.938 1.00 39.27 -0.338 N ATOM 5294 HN LEU A 90 56.735 -0.781 13.876 1.00 0.00 0.164 HD ATOM 5295 CA LEU A 90 58.666 -1.419 13.214 1.00 38.10 0.159 C ATOM 5296 C LEU A 90 59.796 -0.797 14.011 1.00 42.21 0.251 C ATOM 5297 O LEU A 90 60.935 -0.771 13.516 1.00 47.11 -0.271 OA ATOM 5298 CB LEU A 90 58.521 -0.577 11.940 1.00 36.44 0.032 C ATOM 5299 CG LEU A 90 57.816 -1.136 10.702 1.00 38.91 0.002 C ATOM 5300 CD1 LEU A 90 58.221 -2.583 10.428 1.00 38.66 0.000 C ATOM 5301 CD2 LEU A 90 56.336 -1.132 10.954 1.00 41.02 0.000 C ATOM 5302 N LEU A 91 59.545 -0.291 15.210 1.00 40.80 -0.338 N ATOM 5303 HN LEU A 91 58.619 -0.391 15.626 1.00 0.00 0.164 HD ATOM 5304 CA LEU A 91 60.600 0.408 15.928 1.00 40.59 0.159 C ATOM 5305 C LEU A 91 61.192 -0.274 17.157 1.00 40.56 0.251 C ATOM 5306 O LEU A 91 60.548 -1.036 17.886 1.00 37.98 -0.271 OA ATOM 5307 CB LEU A 91 60.085 1.798 16.332 1.00 43.02 0.032 C ATOM 5308 CG LEU A 91 59.800 2.818 15.223 1.00 44.83 0.002 C ATOM 5309 CD1 LEU A 91 58.986 3.947 15.822 1.00 45.67 0.000 C ATOM 5310 CD2 LEU A 91 61.098 3.316 14.597 1.00 46.29 0.000 C ATOM 5311 N ASP A 92 62.471 -0.015 17.369 1.00 44.58 -0.337 N ATOM 5312 HN ASP A 92 62.995 0.525 16.680 1.00 0.00 0.164 HD ATOM 5313 CA ASP A 92 63.144 -0.489 18.573 1.00 47.51 0.170 C ATOM 5314 C ASP A 92 62.870 0.430 19.760 1.00 45.87 0.251 C ATOM 5315 O ASP A 92 62.442 1.590 19.644 1.00 47.26 -0.271 OA ATOM 5316 CB ASP A 92 64.673 -0.603 18.350 1.00 51.53 0.129 C ATOM 5317 CG ASP A 92 65.064 -1.946 17.746 1.00 54.12 0.188 C ATOM 5318 OD1 ASP A 92 64.607 -2.993 18.269 1.00 55.03 -0.647 OA ATOM 5319 OD2 ASP A 92 65.828 -1.966 16.755 1.00 53.97 -0.647 OA ATOM 5320 N ILE A 93 63.164 -0.152 20.906 1.00 42.77 -0.338 N ATOM 5321 HN ILE A 93 63.535 -1.102 20.897 1.00 0.00 0.164 HD ATOM 5322 CA ILE A 93 62.975 0.519 22.181 1.00 40.61 0.159 C ATOM 5323 C ILE A 93 64.065 1.604 22.262 1.00 40.08 0.251 C ATOM 5324 O ILE A 93 65.255 1.344 22.029 1.00 39.25 -0.271 OA ATOM 5325 CB ILE A 93 63.075 -0.576 23.292 1.00 39.39 0.029 C ATOM 5326 CG1 ILE A 93 62.050 -1.700 22.969 1.00 41.32 0.002 C ATOM 5327 CG2 ILE A 93 62.784 0.003 24.662 1.00 39.47 0.002 C ATOM 5328 CD1 ILE A 93 60.606 -1.315 22.623 1.00 40.45 0.000 C ATOM 5329 N GLY A 94 63.598 2.832 22.486 1.00 38.94 -0.336 N ATOM 5330 HN GLY A 94 62.595 2.965 22.618 1.00 0.00 0.164 HD ATOM 5331 CA GLY A 94 64.477 3.986 22.547 1.00 37.13 0.189 C ATOM 5332 C GLY A 94 64.431 4.863 21.295 1.00 38.59 0.253 C ATOM 5333 O GLY A 94 65.172 5.852 21.238 1.00 39.96 -0.270 OA ATOM 5334 N ASP A 95 63.599 4.504 20.303 1.00 38.61 -0.337 N ATOM 5335 HN ASP A 95 63.059 3.647 20.420 1.00 0.00 0.164 HD ATOM 5336 CA ASP A 95 63.418 5.263 19.066 1.00 39.84 0.170 C ATOM 5337 C ASP A 95 62.424 6.409 19.262 1.00 39.38 0.251 C ATOM 5338 O ASP A 95 61.518 6.306 20.094 1.00 42.71 -0.271 OA ATOM 5339 CB ASP A 95 62.957 4.290 17.950 1.00 41.15 0.129 C ATOM 5340 CG ASP A 95 64.073 3.404 17.378 1.00 40.13 0.188 C ATOM 5341 OD1 ASP A 95 65.277 3.641 17.636 1.00 38.41 -0.647 OA ATOM 5342 OD2 ASP A 95 63.745 2.467 16.628 1.00 37.21 -0.647 OA ATOM 5343 N ILE A 96 62.629 7.469 18.487 1.00 34.44 -0.338 N ATOM 5344 HN ILE A 96 63.273 7.358 17.704 1.00 0.00 0.164 HD ATOM 5345 CA ILE A 96 62.010 8.775 18.663 1.00 30.42 0.159 C ATOM 5346 C ILE A 96 61.056 9.224 17.559 1.00 27.98 0.251 C ATOM 5347 O ILE A 96 61.489 9.420 16.423 1.00 32.49 -0.271 OA ATOM 5348 CB ILE A 96 63.166 9.804 18.836 1.00 31.21 0.029 C ATOM 5349 CG1 ILE A 96 64.133 9.310 19.932 1.00 28.12 0.002 C ATOM 5350 CG2 ILE A 96 62.588 11.182 19.202 1.00 31.34 0.002 C ATOM 5351 CD1 ILE A 96 65.521 9.867 19.824 1.00 22.63 0.000 C ATOM 5352 N ILE A 97 59.783 9.411 17.820 1.00 25.35 -0.338 N ATOM 5353 HN ILE A 97 59.440 9.199 18.757 1.00 0.00 0.164 HD ATOM 5354 CA ILE A 97 58.836 9.911 16.823 1.00 25.75 0.159 C ATOM 5355 C ILE A 97 58.625 11.367 17.276 1.00 25.87 0.251 C ATOM 5356 O ILE A 97 58.608 11.676 18.478 1.00 30.71 -0.271 OA ATOM 5357 CB ILE A 97 57.504 9.104 16.845 1.00 23.86 0.029 C ATOM 5358 CG1 ILE A 97 57.829 7.655 16.473 1.00 21.22 0.002 C ATOM 5359 CG2 ILE A 97 56.477 9.681 15.860 1.00 24.11 0.002 C ATOM 5360 CD1 ILE A 97 56.652 6.691 16.469 1.00 23.83 0.000 C ATOM 5361 N ILE A 98 58.528 12.276 16.326 1.00 23.16 -0.338 N ATOM 5362 HN ILE A 98 58.517 11.967 15.354 1.00 0.00 0.164 HD ATOM 5363 CA ILE A 98 58.436 13.696 16.603 1.00 25.02 0.159 C ATOM 5364 C ILE A 98 57.248 14.196 15.795 1.00 26.78 0.251 C ATOM 5365 O ILE A 98 57.241 14.053 14.567 1.00 25.50 -0.271 OA ATOM 5366 CB ILE A 98 59.732 14.426 16.147 1.00 25.75 0.029 C ATOM 5367 CG1 ILE A 98 60.999 13.707 16.669 1.00 21.15 0.002 C ATOM 5368 CG2 ILE A 98 59.661 15.852 16.668 1.00 25.25 0.002 C ATOM 5369 CD1 ILE A 98 62.332 13.989 16.015 1.00 19.49 0.000 C ATOM 5370 N ASP A 99 56.209 14.737 16.400 1.00 30.05 -0.337 N ATOM 5371 HN ASP A 99 56.195 14.766 17.419 1.00 0.00 0.164 HD ATOM 5372 CA ASP A 99 55.071 15.299 15.661 1.00 28.42 0.170 C ATOM 5373 C ASP A 99 55.237 16.816 15.605 1.00 26.62 0.252 C ATOM 5374 O ASP A 99 55.161 17.474 16.658 1.00 24.60 -0.271 OA ATOM 5375 CB ASP A 99 53.770 14.921 16.379 1.00 28.16 0.129 C ATOM 5376 CG ASP A 99 52.526 15.681 15.974 1.00 24.74 0.188 C ATOM 5377 OD1 ASP A 99 52.336 15.974 14.775 1.00 24.55 -0.647 OA ATOM 5378 OD2 ASP A 99 51.736 15.992 16.880 1.00 26.84 -0.647 OA ATOM 5379 N GLY A 100 55.439 17.297 14.383 1.00 24.95 -0.336 N ATOM 5380 HN GLY A 100 55.474 16.645 13.599 1.00 0.00 0.164 HD ATOM 5381 CA GLY A 100 55.612 18.719 14.119 1.00 25.46 0.189 C ATOM 5382 C GLY A 100 54.365 19.458 13.651 1.00 20.96 0.253 C ATOM 5383 O GLY A 100 54.413 20.642 13.341 1.00 24.83 -0.270 OA ATOM 5384 N GLY A 101 53.248 18.771 13.501 1.00 25.21 -0.336 N ATOM 5385 HN GLY A 101 53.261 17.767 13.683 1.00 0.00 0.164 HD ATOM 5386 CA GLY A 101 51.997 19.393 13.085 1.00 24.79 0.189 C ATOM 5387 C GLY A 101 51.337 20.159 14.218 1.00 25.66 0.253 C ATOM 5388 O GLY A 101 51.639 19.955 15.406 1.00 24.35 -0.270 OA ATOM 5389 N ASN A 102 50.377 21.013 13.895 1.00 27.41 -0.337 N ATOM 5390 HN ASN A 102 50.114 21.126 12.916 1.00 0.00 0.164 HD ATOM 5391 CA ASN A 102 49.686 21.798 14.924 1.00 30.45 0.169 C ATOM 5392 C ASN A 102 48.617 20.947 15.619 1.00 30.98 0.251 C ATOM 5393 O ASN A 102 47.427 20.927 15.322 1.00 29.20 -0.271 OA ATOM 5394 CB ASN A 102 49.089 23.057 14.268 1.00 33.76 0.119 C ATOM 5395 CG ASN A 102 50.063 24.228 14.186 1.00 37.30 0.230 C ATOM 5396 OD1 ASN A 102 49.974 25.185 14.951 1.00 36.65 -0.273 OA ATOM 5397 ND2 ASN A 102 51.010 24.227 13.274 1.00 39.22 -0.369 N ATOM 5398 1HD2 ASN A 102 51.661 25.010 13.219 1.00 0.00 0.159 HD ATOM 5399 2HD2 ASN A 102 51.084 23.432 12.639 1.00 0.00 0.159 HD ATOM 5400 N SER A 103 49.128 20.078 16.466 1.00 30.98 -0.336 N ATOM 5401 HN SER A 103 50.140 20.043 16.588 1.00 0.00 0.164 HD ATOM 5402 CA SER A 103 48.296 19.170 17.231 1.00 30.20 0.189 C ATOM 5403 C SER A 103 47.931 19.910 18.501 1.00 32.06 0.253 C ATOM 5404 O SER A 103 48.726 20.750 18.944 1.00 36.28 -0.270 OA ATOM 5405 CB SER A 103 49.077 17.906 17.575 1.00 25.93 0.169 C ATOM 5406 OG SER A 103 49.375 17.165 16.407 1.00 26.99 -0.380 OA ATOM 5407 HG SER A 103 49.861 16.378 16.621 1.00 0.00 0.211 HD ATOM 5408 N GLU A 104 46.769 19.618 19.065 1.00 33.45 -0.337 N ATOM 5409 HN GLU A 104 46.111 18.992 18.602 1.00 0.00 0.164 HD ATOM 5410 CA GLU A 104 46.449 20.200 20.345 1.00 35.58 0.160 C ATOM 5411 C GLU A 104 47.095 19.356 21.440 1.00 33.03 0.251 C ATOM 5412 O GLU A 104 47.172 18.121 21.452 1.00 27.86 -0.271 OA ATOM 5413 CB GLU A 104 44.945 20.283 20.514 1.00 43.42 0.043 C ATOM 5414 CG GLU A 104 44.117 19.039 20.381 1.00 53.60 0.100 C ATOM 5415 CD GLU A 104 42.696 19.367 20.783 1.00 61.47 0.185 C ATOM 5416 OE1 GLU A 104 41.944 19.906 19.934 1.00 64.25 -0.647 OA ATOM 5417 OE2 GLU A 104 42.346 19.099 21.957 1.00 64.89 -0.647 OA ATOM 5418 N TYR A 105 47.506 20.126 22.415 1.00 31.93 -0.337 N ATOM 5419 HN TYR A 105 47.229 21.108 22.405 1.00 0.00 0.164 HD ATOM 5420 CA TYR A 105 48.331 19.659 23.504 1.00 28.19 0.164 C ATOM 5421 C TYR A 105 47.830 18.435 24.261 1.00 27.75 0.251 C ATOM 5422 O TYR A 105 48.646 17.675 24.772 1.00 25.89 -0.271 OA ATOM 5423 CB TYR A 105 48.546 20.846 24.446 1.00 24.77 0.058 C ATOM 5424 CG TYR A 105 47.401 21.285 25.345 1.00 19.64 -0.020 A ATOM 5425 CD1 TYR A 105 46.404 22.177 24.934 1.00 17.51 -0.002 A ATOM 5426 CD2 TYR A 105 47.380 20.836 26.668 1.00 20.77 -0.002 A ATOM 5427 CE1 TYR A 105 45.418 22.601 25.824 1.00 18.69 0.024 A ATOM 5428 CE2 TYR A 105 46.404 21.252 27.565 1.00 21.60 0.024 A ATOM 5429 CZ TYR A 105 45.426 22.136 27.140 1.00 21.28 0.089 A ATOM 5430 OH TYR A 105 44.535 22.608 28.070 1.00 21.05 -0.359 OA ATOM 5431 HH TYR A 105 44.540 22.292 28.966 1.00 0.00 0.217 HD ATOM 5432 N ARG A 106 46.526 18.192 24.342 1.00 32.23 -0.338 N ATOM 5433 HN ARG A 106 45.856 18.803 23.876 1.00 0.00 0.164 HD ATOM 5434 CA ARG A 106 46.067 17.038 25.108 1.00 35.35 0.159 C ATOM 5435 C ARG A 106 46.257 15.701 24.395 1.00 33.53 0.251 C ATOM 5436 O ARG A 106 46.473 14.685 25.055 1.00 32.03 -0.271 OA ATOM 5437 CB ARG A 106 44.607 17.283 25.519 1.00 39.34 0.034 C ATOM 5438 CG ARG A 106 44.648 17.995 26.871 1.00 46.15 0.027 C ATOM 5439 CD ARG A 106 43.328 18.376 27.498 1.00 52.79 0.116 C ATOM 5440 NE ARG A 106 42.696 19.414 26.699 1.00 59.20 -0.212 N ATOM 5441 HE ARG A 106 43.110 19.616 25.789 1.00 0.00 0.178 HD ATOM 5442 CZ ARG A 106 41.624 20.126 27.050 1.00 63.25 0.666 C ATOM 5443 NH1 ARG A 106 40.998 19.956 28.221 1.00 64.00 -0.235 N ATOM 5444 1HH1 ARG A 106 41.350 19.269 28.888 1.00 0.00 0.174 HD ATOM 5445 2HH1 ARG A 106 40.178 20.500 28.489 1.00 0.00 0.174 HD ATOM 5446 NH2 ARG A 106 41.166 21.021 26.181 1.00 64.22 -0.235 N ATOM 5447 1HH2 ARG A 106 41.643 21.151 25.289 1.00 0.00 0.174 HD ATOM 5448 2HH2 ARG A 106 40.346 21.565 26.449 1.00 0.00 0.174 HD ATOM 5449 N ASP A 107 46.348 15.721 23.067 1.00 33.07 -0.337 N ATOM 5450 HN ASP A 107 46.234 16.614 22.588 1.00 0.00 0.164 HD ATOM 5451 CA ASP A 107 46.604 14.521 22.253 1.00 29.94 0.170 C ATOM 5452 C ASP A 107 48.073 14.138 22.396 1.00 27.45 0.252 C ATOM 5453 O ASP A 107 48.446 12.971 22.539 1.00 26.70 -0.271 OA ATOM 5454 CB ASP A 107 46.278 14.801 20.780 1.00 34.78 0.129 C ATOM 5455 CG ASP A 107 44.790 14.832 20.495 1.00 37.94 0.188 C ATOM 5456 OD1 ASP A 107 44.047 15.597 21.140 1.00 42.50 -0.647 OA ATOM 5457 OD2 ASP A 107 44.350 14.073 19.613 1.00 46.76 -0.647 OA ATOM 5458 N THR A 108 48.898 15.166 22.412 1.00 26.75 -0.336 N ATOM 5459 HN THR A 108 48.512 16.103 22.293 1.00 0.00 0.164 HD ATOM 5460 CA THR A 108 50.321 15.025 22.590 1.00 25.29 0.186 C ATOM 5461 C THR A 108 50.623 14.350 23.922 1.00 28.86 0.253 C ATOM 5462 O THR A 108 51.456 13.438 23.910 1.00 34.45 -0.270 OA ATOM 5463 CB THR A 108 50.945 16.431 22.501 1.00 25.09 0.140 C ATOM 5464 OG1 THR A 108 50.493 17.010 21.269 1.00 23.74 -0.382 OA ATOM 5465 HG1 THR A 108 49.543 17.017 21.255 1.00 0.00 0.210 HD ATOM 5466 CG2 THR A 108 52.471 16.419 22.523 1.00 25.03 0.034 C ATOM 5467 N MET A 109 49.974 14.695 25.042 1.00 28.43 -0.337 N ATOM 5468 HN MET A 109 49.249 15.412 25.013 1.00 0.00 0.164 HD ATOM 5469 CA MET A 109 50.308 14.041 26.306 1.00 30.84 0.160 C ATOM 5470 C MET A 109 49.799 12.626 26.394 1.00 26.76 0.251 C ATOM 5471 O MET A 109 50.468 11.811 27.019 1.00 30.38 -0.271 OA ATOM 5472 CB MET A 109 49.788 14.829 27.511 1.00 33.45 0.043 C ATOM 5473 CG MET A 109 48.485 15.563 27.456 1.00 37.66 0.060 C ATOM 5474 SD MET A 109 48.442 16.931 28.629 1.00 43.56 -0.139 SA ATOM 5475 CE MET A 109 49.455 18.187 27.858 1.00 45.26 0.069 C ATOM 5476 N ARG A 110 48.725 12.341 25.679 1.00 27.44 -0.338 N ATOM 5477 HN ARG A 110 48.282 13.101 25.163 1.00 0.00 0.164 HD ATOM 5478 CA ARG A 110 48.128 11.010 25.577 1.00 30.76 0.159 C ATOM 5479 C ARG A 110 49.127 10.101 24.864 1.00 31.19 0.251 C ATOM 5480 O ARG A 110 49.604 9.084 25.388 1.00 29.35 -0.271 OA ATOM 5481 CB ARG A 110 46.825 11.093 24.766 1.00 32.76 0.034 C ATOM 5482 CG ARG A 110 45.938 9.857 24.774 1.00 39.34 0.027 C ATOM 5483 CD ARG A 110 44.924 9.852 23.634 1.00 43.37 0.116 C ATOM 5484 NE ARG A 110 45.611 9.600 22.368 1.00 45.49 -0.212 N ATOM 5485 HE ARG A 110 46.341 8.887 22.379 1.00 0.00 0.178 HD ATOM 5486 CZ ARG A 110 45.385 10.203 21.200 1.00 46.70 0.666 C ATOM 5487 NH1 ARG A 110 44.464 11.147 21.007 1.00 47.02 -0.235 N ATOM 5488 1HH1 ARG A 110 43.853 11.404 21.782 1.00 0.00 0.174 HD ATOM 5489 2HH1 ARG A 110 44.291 11.608 20.114 1.00 0.00 0.174 HD ATOM 5490 NH2 ARG A 110 46.172 9.872 20.201 1.00 47.64 -0.235 N ATOM 5491 1HH2 ARG A 110 46.877 9.150 20.349 1.00 0.00 0.174 HD ATOM 5492 2HH2 ARG A 110 45.999 10.333 19.308 1.00 0.00 0.174 HD ATOM 5493 N ARG A 111 49.496 10.569 23.684 1.00 28.37 -0.338 N ATOM 5494 HN ARG A 111 49.116 11.457 23.356 1.00 0.00 0.164 HD ATOM 5495 CA ARG A 111 50.430 9.843 22.849 1.00 27.62 0.159 C ATOM 5496 C ARG A 111 51.766 9.669 23.547 1.00 27.65 0.251 C ATOM 5497 O ARG A 111 52.340 8.590 23.466 1.00 30.96 -0.271 OA ATOM 5498 CB ARG A 111 50.623 10.590 21.522 1.00 24.69 0.034 C ATOM 5499 CG ARG A 111 49.383 10.642 20.655 1.00 21.47 0.027 C ATOM 5500 CD ARG A 111 49.592 11.581 19.492 1.00 22.90 0.116 C ATOM 5501 NE ARG A 111 48.382 11.647 18.681 1.00 26.23 -0.212 N ATOM 5502 HE ARG A 111 47.815 10.802 18.617 1.00 0.00 0.178 HD ATOM 5503 CZ ARG A 111 47.956 12.721 18.016 1.00 27.60 0.666 C ATOM 5504 NH1 ARG A 111 48.619 13.877 18.017 1.00 25.82 -0.235 N ATOM 5505 1HH1 ARG A 111 48.293 14.699 17.508 1.00 0.00 0.174 HD ATOM 5506 2HH1 ARG A 111 49.521 13.926 18.492 1.00 0.00 0.174 HD ATOM 5507 NH2 ARG A 111 46.786 12.658 17.400 1.00 27.54 -0.235 N ATOM 5508 1HH2 ARG A 111 46.460 13.480 16.891 1.00 0.00 0.174 HD ATOM 5509 2HH2 ARG A 111 46.279 11.773 17.399 1.00 0.00 0.174 HD ATOM 5510 N CYS A 112 52.235 10.680 24.263 1.00 29.07 -0.337 N ATOM 5511 HN CYS A 112 51.675 11.528 24.346 1.00 0.00 0.164 HD ATOM 5512 CA CYS A 112 53.524 10.618 24.934 1.00 33.36 0.171 C ATOM 5513 C CYS A 112 53.531 9.538 26.025 1.00 35.70 0.252 C ATOM 5514 O CYS A 112 54.488 8.762 26.072 1.00 31.98 -0.271 OA ATOM 5515 CB CYS A 112 53.803 12.012 25.498 1.00 32.01 0.100 C ATOM 5516 SG CYS A 112 55.489 12.309 26.083 1.00 42.75 -0.080 SA ATOM 5517 N ARG A 113 52.490 9.458 26.869 1.00 39.97 -0.337 N ATOM 5518 HN ARG A 113 51.732 10.132 26.759 1.00 0.00 0.164 HD ATOM 5519 CA ARG A 113 52.376 8.467 27.933 1.00 45.06 0.159 C ATOM 5520 C ARG A 113 52.314 7.059 27.323 1.00 45.80 0.251 C ATOM 5521 O ARG A 113 53.174 6.215 27.635 1.00 45.16 -0.271 OA ATOM 5522 CB ARG A 113 51.118 8.813 28.734 1.00 51.91 0.034 C ATOM 5523 CG ARG A 113 50.976 8.277 30.152 1.00 59.89 0.027 C ATOM 5524 CD ARG A 113 50.096 9.233 30.959 1.00 69.99 0.116 C ATOM 5525 NE ARG A 113 50.709 10.564 31.175 1.00 79.98 -0.212 N ATOM 5526 HE ARG A 113 51.524 10.599 31.787 1.00 0.00 0.178 HD ATOM 5527 CZ ARG A 113 50.300 11.730 30.646 1.00 84.24 0.666 C ATOM 5528 NH1 ARG A 113 49.243 11.789 29.832 1.00 86.74 -0.235 N ATOM 5529 1HH1 ARG A 113 48.752 10.923 29.609 1.00 0.00 0.174 HD ATOM 5530 2HH1 ARG A 113 48.933 12.674 29.431 1.00 0.00 0.174 HD ATOM 5531 NH2 ARG A 113 50.943 12.864 30.938 1.00 86.76 -0.235 N ATOM 5532 1HH2 ARG A 113 51.750 12.819 31.560 1.00 0.00 0.174 HD ATOM 5533 2HH2 ARG A 113 50.633 13.749 30.537 1.00 0.00 0.174 HD ATOM 5534 N ASP A 114 51.366 6.853 26.402 1.00 42.88 -0.337 N ATOM 5535 HN ASP A 114 50.725 7.615 26.179 1.00 0.00 0.164 HD ATOM 5536 CA ASP A 114 51.212 5.579 25.702 1.00 43.29 0.170 C ATOM 5537 C ASP A 114 52.523 5.105 25.070 1.00 39.97 0.251 C ATOM 5538 O ASP A 114 53.001 4.008 25.380 1.00 44.20 -0.271 OA ATOM 5539 CB ASP A 114 50.144 5.687 24.583 1.00 46.98 0.129 C ATOM 5540 CG ASP A 114 48.708 5.905 25.046 1.00 52.64 0.188 C ATOM 5541 OD1 ASP A 114 48.463 6.113 26.261 1.00 55.18 -0.647 OA ATOM 5542 OD2 ASP A 114 47.808 5.881 24.170 1.00 57.16 -0.647 OA ATOM 5543 N LEU A 115 53.150 5.907 24.235 1.00 33.60 -0.338 N ATOM 5544 HN LEU A 115 52.757 6.826 24.031 1.00 0.00 0.164 HD ATOM 5545 CA LEU A 115 54.389 5.504 23.601 1.00 32.21 0.159 C ATOM 5546 C LEU A 115 55.493 5.291 24.632 1.00 35.49 0.251 C ATOM 5547 O LEU A 115 56.228 4.311 24.479 1.00 35.79 -0.271 OA ATOM 5548 CB LEU A 115 54.814 6.555 22.585 1.00 28.35 0.032 C ATOM 5549 CG LEU A 115 53.968 6.694 21.331 1.00 25.47 0.002 C ATOM 5550 CD1 LEU A 115 54.719 7.609 20.404 1.00 26.93 0.000 C ATOM 5551 CD2 LEU A 115 53.791 5.378 20.600 1.00 23.00 0.000 C ATOM 5552 N LYS A 116 55.556 6.101 25.704 1.00 38.04 -0.338 N ATOM 5553 HN LYS A 116 54.859 6.841 25.788 1.00 0.00 0.164 HD ATOM 5554 CA LYS A 116 56.566 5.983 26.758 1.00 38.92 0.159 C ATOM 5555 C LYS A 116 56.545 4.580 27.329 1.00 39.40 0.251 C ATOM 5556 O LYS A 116 57.623 3.974 27.400 1.00 39.19 -0.271 OA ATOM 5557 CB LYS A 116 56.323 6.961 27.916 1.00 41.44 0.032 C ATOM 5558 CG LYS A 116 57.238 6.932 29.151 1.00 41.33 0.004 C ATOM 5559 CD LYS A 116 56.817 8.076 30.080 1.00 44.67 0.032 C ATOM 5560 CE LYS A 116 57.633 8.216 31.367 1.00 46.98 0.206 C ATOM 5561 NZ LYS A 116 59.055 8.617 31.149 1.00 48.89 -0.064 N ATOM 5562 HZ1 LYS A 116 59.599 8.710 32.007 1.00 0.00 0.275 HD ATOM 5563 HZ2 LYS A 116 59.104 9.475 30.600 1.00 0.00 0.275 HD ATOM 5564 HZ3 LYS A 116 59.513 7.973 30.504 1.00 0.00 0.275 HD ATOM 5565 N ASP A 117 55.388 4.012 27.668 1.00 38.56 -0.337 N ATOM 5566 HN ASP A 117 54.491 4.481 27.538 1.00 0.00 0.164 HD ATOM 5567 CA ASP A 117 55.493 2.680 28.235 1.00 46.12 0.170 C ATOM 5568 C ASP A 117 55.594 1.596 27.163 1.00 47.17 0.251 C ATOM 5569 O ASP A 117 55.757 0.421 27.505 1.00 54.25 -0.271 OA ATOM 5570 CB ASP A 117 54.329 2.405 29.227 1.00 50.68 0.129 C ATOM 5571 CG ASP A 117 52.906 2.481 28.741 1.00 57.26 0.188 C ATOM 5572 OD1 ASP A 117 52.489 1.560 28.014 1.00 65.08 -0.647 OA ATOM 5573 OD2 ASP A 117 52.196 3.438 29.120 1.00 61.86 -0.647 OA ATOM 5574 N LYS A 118 55.562 1.936 25.879 1.00 43.10 -0.338 N ATOM 5575 HN LYS A 118 55.299 2.884 25.609 1.00 0.00 0.164 HD ATOM 5576 CA LYS A 118 55.904 0.952 24.852 1.00 39.68 0.159 C ATOM 5577 C LYS A 118 57.399 1.110 24.520 1.00 36.25 0.251 C ATOM 5578 O LYS A 118 57.899 0.480 23.585 1.00 35.24 -0.271 OA ATOM 5579 CB LYS A 118 55.048 1.158 23.602 1.00 40.49 0.032 C ATOM 5580 CG LYS A 118 53.580 0.857 23.830 1.00 44.73 0.004 C ATOM 5581 CD LYS A 118 52.822 1.288 22.583 1.00 48.39 0.032 C ATOM 5582 CE LYS A 118 51.299 1.129 22.684 1.00 54.46 0.206 C ATOM 5583 NZ LYS A 118 50.615 2.173 23.510 1.00 55.51 -0.064 N ATOM 5584 HZ1 LYS A 118 49.603 2.067 23.577 1.00 0.00 0.275 HD ATOM 5585 HZ2 LYS A 118 50.852 3.105 23.170 1.00 0.00 0.275 HD ATOM 5586 HZ3 LYS A 118 51.029 2.215 24.441 1.00 0.00 0.275 HD ATOM 5587 N GLY A 119 58.134 1.941 25.263 1.00 34.19 -0.336 N ATOM 5588 HN GLY A 119 57.673 2.457 26.013 1.00 0.00 0.164 HD ATOM 5589 CA GLY A 119 59.563 2.149 25.057 1.00 32.68 0.189 C ATOM 5590 C GLY A 119 59.930 3.144 23.959 1.00 34.19 0.253 C ATOM 5591 O GLY A 119 61.127 3.395 23.748 1.00 34.94 -0.270 OA ATOM 5592 N ILE A 120 58.953 3.741 23.281 1.00 35.94 -0.337 N ATOM 5593 HN ILE A 120 57.992 3.539 23.558 1.00 0.00 0.164 HD ATOM 5594 CA ILE A 120 59.159 4.672 22.159 1.00 34.66 0.159 C ATOM 5595 C ILE A 120 59.111 6.084 22.749 1.00 33.66 0.251 C ATOM 5596 O ILE A 120 58.165 6.398 23.468 1.00 33.69 -0.271 OA ATOM 5597 CB ILE A 120 58.028 4.503 21.088 1.00 31.74 0.029 C ATOM 5598 CG1 ILE A 120 58.003 3.052 20.556 1.00 31.17 0.002 C ATOM 5599 CG2 ILE A 120 58.258 5.469 19.945 1.00 29.28 0.002 C ATOM 5600 CD1 ILE A 120 59.264 2.545 19.876 1.00 30.01 0.000 C ATOM 5601 N LEU A 121 60.104 6.920 22.469 1.00 31.79 -0.338 N ATOM 5602 HN LEU A 121 60.844 6.593 21.848 1.00 0.00 0.164 HD ATOM 5603 CA LEU A 121 60.202 8.282 22.996 1.00 28.92 0.159 C ATOM 5604 C LEU A 121 59.529 9.300 22.067 1.00 29.88 0.251 C ATOM 5605 O LEU A 121 59.888 9.444 20.893 1.00 28.08 -0.271 OA ATOM 5606 CB LEU A 121 61.678 8.608 23.177 1.00 29.40 0.032 C ATOM 5607 CG LEU A 121 62.554 8.026 24.313 1.00 29.93 0.002 C ATOM 5608 CD1 LEU A 121 62.247 6.575 24.661 1.00 31.39 0.000 C ATOM 5609 CD2 LEU A 121 63.988 8.153 23.826 1.00 31.33 0.000 C ATOM 5610 N PHE A 122 58.528 9.992 22.572 1.00 31.28 -0.337 N ATOM 5611 HN PHE A 122 58.273 9.836 23.547 1.00 0.00 0.164 HD ATOM 5612 CA PHE A 122 57.767 10.969 21.804 1.00 30.33 0.164 C ATOM 5613 C PHE A 122 58.042 12.427 22.169 1.00 31.45 0.251 C ATOM 5614 O PHE A 122 58.300 12.792 23.324 1.00 29.10 -0.271 OA ATOM 5615 CB PHE A 122 56.277 10.651 21.983 1.00 26.77 0.058 C ATOM 5616 CG PHE A 122 55.313 11.353 21.066 1.00 26.02 -0.020 A ATOM 5617 CD1 PHE A 122 55.241 11.014 19.707 1.00 22.46 -0.004 A ATOM 5618 CD2 PHE A 122 54.461 12.361 21.565 1.00 28.51 -0.004 A ATOM 5619 CE1 PHE A 122 54.333 11.664 18.873 1.00 26.59 0.000 A ATOM 5620 CE2 PHE A 122 53.558 13.008 20.722 1.00 27.78 0.000 A ATOM 5621 CZ PHE A 122 53.493 12.656 19.375 1.00 27.21 0.000 A ATOM 5622 N VAL A 123 57.977 13.246 21.131 1.00 29.84 -0.338 N ATOM 5623 HN VAL A 123 57.856 12.853 20.198 1.00 0.00 0.164 HD ATOM 5624 CA VAL A 123 58.072 14.679 21.280 1.00 27.78 0.159 C ATOM 5625 C VAL A 123 57.169 15.349 20.247 1.00 28.02 0.251 C ATOM 5626 O VAL A 123 57.143 14.993 19.067 1.00 28.69 -0.271 OA ATOM 5627 CB VAL A 123 59.576 15.149 21.130 1.00 24.21 0.029 C ATOM 5628 CG1 VAL A 123 60.296 14.331 20.139 1.00 22.78 0.002 C ATOM 5629 CG2 VAL A 123 59.635 16.594 20.707 1.00 25.08 0.002 C ATOM 5630 N GLY A 124 56.367 16.273 20.761 1.00 25.44 -0.336 N ATOM 5631 HN GLY A 124 56.330 16.394 21.773 1.00 0.00 0.164 HD ATOM 5632 CA GLY A 124 55.554 17.103 19.928 1.00 25.15 0.189 C ATOM 5633 C GLY A 124 56.244 18.455 19.847 1.00 26.98 0.253 C ATOM 5634 O GLY A 124 56.458 19.114 20.882 1.00 30.28 -0.270 OA ATOM 5635 N SER A 125 56.611 18.855 18.651 1.00 21.87 -0.335 N ATOM 5636 HN SER A 125 56.453 18.258 17.839 1.00 0.00 0.164 HD ATOM 5637 CA SER A 125 57.240 20.145 18.494 1.00 24.24 0.189 C ATOM 5638 C SER A 125 56.320 21.073 17.712 1.00 24.16 0.254 C ATOM 5639 O SER A 125 55.621 20.635 16.797 1.00 26.71 -0.270 OA ATOM 5640 CB SER A 125 58.563 19.985 17.755 1.00 23.90 0.169 C ATOM 5641 OG SER A 125 59.283 21.207 17.850 1.00 26.47 -0.380 OA ATOM 5642 HG SER A 125 60.108 21.107 17.389 1.00 0.00 0.211 HD ATOM 5643 N GLY A 126 56.256 22.324 18.121 1.00 24.82 -0.336 N ATOM 5644 HN GLY A 126 56.707 22.599 18.994 1.00 0.00 0.164 HD ATOM 5645 CA GLY A 126 55.543 23.311 17.329 1.00 24.96 0.189 C ATOM 5646 C GLY A 126 56.527 23.879 16.323 1.00 27.92 0.253 C ATOM 5647 O GLY A 126 57.719 23.976 16.709 1.00 22.46 -0.270 OA ATOM 5648 N VAL A 127 56.081 24.155 15.065 1.00 28.08 -0.337 N ATOM 5649 HN VAL A 127 55.134 23.905 14.780 1.00 0.00 0.164 HD ATOM 5650 CA VAL A 127 56.990 24.817 14.135 1.00 26.00 0.159 C ATOM 5651 C VAL A 127 56.262 26.107 13.754 1.00 26.77 0.251 C ATOM 5652 O VAL A 127 55.053 26.078 13.498 1.00 29.49 -0.271 OA ATOM 5653 CB VAL A 127 57.212 23.978 12.858 1.00 25.39 0.029 C ATOM 5654 CG1 VAL A 127 58.285 24.628 11.980 1.00 22.10 0.002 C ATOM 5655 CG2 VAL A 127 57.584 22.563 13.254 1.00 20.24 0.002 C ATOM 5656 N SER A 128 57.024 27.181 13.738 1.00 25.33 -0.336 N ATOM 5657 HN SER A 128 58.009 27.098 13.989 1.00 0.00 0.164 HD ATOM 5658 CA SER A 128 56.496 28.472 13.374 1.00 24.79 0.189 C ATOM 5659 C SER A 128 57.465 29.097 12.373 1.00 23.05 0.254 C ATOM 5660 O SER A 128 58.680 28.899 12.450 1.00 24.81 -0.270 OA ATOM 5661 CB SER A 128 56.352 29.309 14.655 1.00 25.06 0.169 C ATOM 5662 OG SER A 128 55.767 30.593 14.427 1.00 29.47 -0.380 OA ATOM 5663 HG SER A 128 55.678 31.110 15.219 1.00 0.00 0.211 HD ATOM 5664 N GLY A 129 56.921 29.840 11.423 1.00 26.15 -0.336 N ATOM 5665 HN GLY A 129 55.907 29.944 11.382 1.00 0.00 0.164 HD ATOM 5666 CA GLY A 129 57.751 30.507 10.440 1.00 27.95 0.189 C ATOM 5667 C GLY A 129 57.200 30.400 9.042 1.00 32.19 0.253 C ATOM 5668 O GLY A 129 57.473 31.292 8.243 1.00 32.11 -0.270 OA ATOM 5669 N GLY A 130 56.418 29.357 8.743 1.00 36.01 -0.336 N ATOM 5670 HN GLY A 130 56.207 28.671 9.467 1.00 0.00 0.164 HD ATOM 5671 CA GLY A 130 55.860 29.176 7.409 1.00 37.90 0.189 C ATOM 5672 C GLY A 130 56.884 28.661 6.420 1.00 40.73 0.253 C ATOM 5673 O GLY A 130 57.992 28.350 6.848 1.00 45.13 -0.270 OA ATOM 5674 N GLU A 131 56.554 28.633 5.133 1.00 43.23 -0.337 N ATOM 5675 HN GLU A 131 55.665 29.054 4.863 1.00 0.00 0.164 HD ATOM 5676 CA GLU A 131 57.372 28.044 4.078 1.00 48.06 0.160 C ATOM 5677 C GLU A 131 58.844 28.411 4.048 1.00 49.42 0.251 C ATOM 5678 O GLU A 131 59.673 27.512 4.206 1.00 51.83 -0.271 OA ATOM 5679 CB GLU A 131 56.821 28.381 2.705 1.00 50.09 0.043 C ATOM 5680 CG GLU A 131 55.477 27.827 2.259 1.00 53.16 0.100 C ATOM 5681 CD GLU A 131 55.172 28.177 0.802 1.00 57.18 0.185 C ATOM 5682 OE1 GLU A 131 55.554 29.279 0.337 1.00 59.11 -0.647 OA ATOM 5683 OE2 GLU A 131 54.550 27.346 0.103 1.00 57.00 -0.647 OA ATOM 5684 N ASP A 132 59.205 29.675 3.849 1.00 50.99 -0.337 N ATOM 5685 HN ASP A 132 58.488 30.391 3.731 1.00 0.00 0.164 HD ATOM 5686 CA ASP A 132 60.615 30.051 3.797 1.00 53.29 0.170 C ATOM 5687 C ASP A 132 61.227 30.302 5.167 1.00 47.60 0.252 C ATOM 5688 O ASP A 132 62.450 30.429 5.290 1.00 47.89 -0.271 OA ATOM 5689 CB ASP A 132 60.816 31.289 2.878 1.00 59.83 0.129 C ATOM 5690 CG ASP A 132 60.025 32.538 3.198 1.00 61.77 0.188 C ATOM 5691 OD1 ASP A 132 58.830 32.593 2.837 1.00 62.66 -0.647 OA ATOM 5692 OD2 ASP A 132 60.616 33.463 3.792 1.00 65.28 -0.647 OA ATOM 5693 N GLY A 133 60.376 30.300 6.186 1.00 41.43 -0.336 N ATOM 5694 HN GLY A 133 59.372 30.301 6.004 1.00 0.00 0.164 HD ATOM 5695 CA GLY A 133 60.855 30.297 7.554 1.00 37.80 0.189 C ATOM 5696 C GLY A 133 61.463 28.917 7.770 1.00 38.54 0.253 C ATOM 5697 O GLY A 133 62.650 28.786 8.073 1.00 40.56 -0.270 OA ATOM 5698 N ALA A 134 60.677 27.878 7.483 1.00 37.37 -0.337 N ATOM 5699 HN ALA A 134 59.718 28.090 7.208 1.00 0.00 0.164 HD ATOM 5700 CA ALA A 134 61.055 26.458 7.523 1.00 36.64 0.159 C ATOM 5701 C ALA A 134 62.309 26.194 6.681 1.00 34.61 0.251 C ATOM 5702 O ALA A 134 63.210 25.462 7.092 1.00 39.81 -0.271 OA ATOM 5703 CB ALA A 134 59.887 25.609 6.990 1.00 34.31 0.034 C ATOM 5704 N ARG A 135 62.393 26.836 5.532 1.00 28.22 -0.338 N ATOM 5705 HN ARG A 135 61.647 27.482 5.273 1.00 0.00 0.164 HD ATOM 5706 CA ARG A 135 63.505 26.655 4.629 1.00 27.91 0.159 C ATOM 5707 C ARG A 135 64.835 27.144 5.178 1.00 27.48 0.251 C ATOM 5708 O ARG A 135 65.798 26.388 5.053 1.00 29.88 -0.271 OA ATOM 5709 CB ARG A 135 63.175 27.366 3.302 1.00 24.29 0.034 C ATOM 5710 CG ARG A 135 64.184 27.184 2.197 1.00 25.03 0.027 C ATOM 5711 CD ARG A 135 64.410 25.722 1.891 1.00 25.56 0.116 C ATOM 5712 NE ARG A 135 65.580 25.491 1.051 1.00 27.01 -0.212 N ATOM 5713 HE ARG A 135 65.445 25.499 0.040 1.00 0.00 0.178 HD ATOM 5714 CZ ARG A 135 66.813 25.270 1.507 1.00 28.49 0.666 C ATOM 5715 NH1 ARG A 135 67.055 25.258 2.811 1.00 28.22 -0.235 N ATOM 5716 1HH1 ARG A 135 67.998 25.089 3.160 1.00 0.00 0.174 HD ATOM 5717 2HH1 ARG A 135 66.298 25.467 3.462 1.00 0.00 0.174 HD ATOM 5718 NH2 ARG A 135 67.803 24.997 0.656 1.00 26.49 -0.235 N ATOM 5719 1HH2 ARG A 135 68.746 24.828 1.005 1.00 0.00 0.174 HD ATOM 5720 2HH2 ARG A 135 67.617 25.006 -0.347 1.00 0.00 0.174 HD ATOM 5721 N TYR A 136 64.901 28.357 5.731 1.00 27.91 -0.337 N ATOM 5722 HN TYR A 136 64.045 28.894 5.869 1.00 0.00 0.164 HD ATOM 5723 CA TYR A 136 66.175 28.924 6.139 1.00 30.73 0.164 C ATOM 5724 C TYR A 136 66.330 29.213 7.631 1.00 31.30 0.251 C ATOM 5725 O TYR A 136 67.344 29.826 8.026 1.00 35.99 -0.271 OA ATOM 5726 CB TYR A 136 66.433 30.213 5.354 1.00 31.97 0.058 C ATOM 5727 CG TYR A 136 66.497 30.056 3.852 1.00 34.54 -0.020 A ATOM 5728 CD1 TYR A 136 67.558 29.359 3.238 1.00 36.81 -0.002 A ATOM 5729 CD2 TYR A 136 65.504 30.630 3.036 1.00 37.53 -0.002 A ATOM 5730 CE1 TYR A 136 67.630 29.244 1.840 1.00 36.37 0.024 A ATOM 5731 CE2 TYR A 136 65.566 30.519 1.643 1.00 40.09 0.024 A ATOM 5732 CZ TYR A 136 66.626 29.820 1.039 1.00 40.56 0.089 A ATOM 5733 OH TYR A 136 66.662 29.664 -0.350 1.00 41.98 -0.359 OA ATOM 5734 HH TYR A 136 65.984 30.053 -0.891 1.00 0.00 0.217 HD ATOM 5735 N GLY A 137 65.362 28.833 8.452 1.00 24.22 -0.336 N ATOM 5736 HN GLY A 137 64.511 28.407 8.085 1.00 0.00 0.164 HD ATOM 5737 CA GLY A 137 65.528 29.030 9.881 1.00 24.26 0.189 C ATOM 5738 C GLY A 137 64.232 29.220 10.616 1.00 19.61 0.257 C ATOM 5739 O GLY A 137 63.806 30.367 10.761 1.00 17.87 -0.270 OA ATOM 5740 N PRO A 138 63.533 28.147 11.013 1.00 20.79 -0.312 N ATOM 5741 CA PRO A 138 62.256 28.238 11.750 1.00 20.61 0.163 C ATOM 5742 C PRO A 138 62.392 28.430 13.257 1.00 23.57 0.251 C ATOM 5743 O PRO A 138 63.512 28.390 13.782 1.00 25.51 -0.271 OA ATOM 5744 CB PRO A 138 61.567 26.957 11.365 1.00 22.22 0.034 C ATOM 5745 CG PRO A 138 62.758 26.027 11.411 1.00 22.47 0.027 C ATOM 5746 CD PRO A 138 63.751 26.753 10.560 1.00 19.11 0.105 C ATOM 5747 N SER A 139 61.278 28.633 13.939 1.00 26.16 -0.336 N ATOM 5748 HN SER A 139 60.408 28.770 13.424 1.00 0.00 0.164 HD ATOM 5749 CA SER A 139 61.239 28.669 15.400 1.00 28.09 0.189 C ATOM 5750 C SER A 139 60.634 27.313 15.716 1.00 25.68 0.253 C ATOM 5751 O SER A 139 59.578 26.933 15.170 1.00 23.77 -0.270 OA ATOM 5752 CB SER A 139 60.321 29.757 15.932 1.00 30.36 0.169 C ATOM 5753 OG SER A 139 60.220 29.771 17.339 1.00 30.87 -0.380 OA ATOM 5754 HG SER A 139 59.646 30.451 17.672 1.00 0.00 0.211 HD ATOM 5755 N LEU A 140 61.349 26.597 16.563 1.00 22.74 -0.337 N ATOM 5756 HN LEU A 140 62.191 26.998 16.976 1.00 0.00 0.164 HD ATOM 5757 CA LEU A 140 60.954 25.249 16.914 1.00 20.01 0.159 C ATOM 5758 C LEU A 140 60.753 25.187 18.398 1.00 20.02 0.251 C ATOM 5759 O LEU A 140 61.592 25.731 19.114 1.00 21.50 -0.271 OA ATOM 5760 CB LEU A 140 62.031 24.293 16.502 1.00 17.95 0.032 C ATOM 5761 CG LEU A 140 62.313 24.232 15.009 1.00 19.64 0.002 C ATOM 5762 CD1 LEU A 140 63.589 23.451 14.704 1.00 21.81 0.000 C ATOM 5763 CD2 LEU A 140 61.088 23.632 14.377 1.00 18.79 0.000 C ATOM 5764 N MET A 141 59.648 24.594 18.817 1.00 21.53 -0.337 N ATOM 5765 HN MET A 141 59.024 24.177 18.127 1.00 0.00 0.164 HD ATOM 5766 CA MET A 141 59.285 24.513 20.232 1.00 22.06 0.160 C ATOM 5767 C MET A 141 59.018 23.061 20.630 1.00 21.04 0.254 C ATOM 5768 O MET A 141 57.841 22.652 20.629 1.00 19.90 -0.270 OA ATOM 5769 CB MET A 141 58.045 25.394 20.450 1.00 22.34 0.043 C ATOM 5770 CG MET A 141 58.307 26.850 20.143 1.00 19.86 0.060 C ATOM 5771 SD MET A 141 56.829 27.725 19.584 1.00 22.64 -0.139 SA ATOM 5772 CE MET A 141 57.277 27.998 17.858 1.00 19.46 0.069 C ATOM 5773 N PRO A 142 60.051 22.232 20.899 1.00 19.46 -0.312 N ATOM 5774 CA PRO A 142 59.882 20.812 21.270 1.00 20.94 0.163 C ATOM 5775 C PRO A 142 59.556 20.527 22.733 1.00 19.13 0.251 C ATOM 5776 O PRO A 142 60.107 21.150 23.646 1.00 21.00 -0.271 OA ATOM 5777 CB PRO A 142 61.196 20.160 20.808 1.00 18.93 0.034 C ATOM 5778 CG PRO A 142 62.145 21.237 21.226 1.00 19.97 0.027 C ATOM 5779 CD PRO A 142 61.492 22.500 20.708 1.00 17.94 0.105 C ATOM 5780 N GLY A 143 58.657 19.584 22.938 1.00 18.66 -0.336 N ATOM 5781 HN GLY A 143 58.197 19.158 22.133 1.00 0.00 0.164 HD ATOM 5782 CA GLY A 143 58.302 19.135 24.264 1.00 17.70 0.189 C ATOM 5783 C GLY A 143 57.857 17.692 24.177 1.00 22.38 0.253 C ATOM 5784 O GLY A 143 57.465 17.279 23.070 1.00 21.28 -0.270 OA ATOM 5785 N GLY A 144 57.953 16.938 25.276 1.00 22.85 -0.336 N ATOM 5786 HN GLY A 144 58.336 17.354 26.125 1.00 0.00 0.164 HD ATOM 5787 CA GLY A 144 57.531 15.544 25.305 1.00 25.56 0.189 C ATOM 5788 C GLY A 144 58.267 14.750 26.371 1.00 29.17 0.253 C ATOM 5789 O GLY A 144 58.114 14.995 27.576 1.00 33.40 -0.270 OA ATOM 5790 N ASN A 145 59.075 13.787 25.953 1.00 34.83 -0.337 N ATOM 5791 HN ASN A 145 59.180 13.678 24.944 1.00 0.00 0.164 HD ATOM 5792 CA ASN A 145 59.838 12.857 26.807 1.00 33.70 0.169 C ATOM 5793 C ASN A 145 61.281 13.345 26.702 1.00 35.10 0.251 C ATOM 5794 O ASN A 145 61.831 13.281 25.599 1.00 38.03 -0.271 OA ATOM 5795 CB ASN A 145 59.604 11.448 26.210 1.00 30.08 0.119 C ATOM 5796 CG ASN A 145 60.234 10.259 26.899 1.00 30.77 0.230 C ATOM 5797 OD1 ASN A 145 61.455 10.163 26.981 1.00 34.33 -0.273 OA ATOM 5798 ND2 ASN A 145 59.458 9.313 27.399 1.00 27.11 -0.369 N ATOM 5799 1HD2 ASN A 145 59.883 8.511 27.864 1.00 0.00 0.159 HD ATOM 5800 2HD2 ASN A 145 58.443 9.393 27.331 1.00 0.00 0.159 HD ATOM 5801 N LYS A 146 61.931 13.816 27.766 1.00 34.31 -0.338 N ATOM 5802 HN LYS A 146 61.501 13.752 28.689 1.00 0.00 0.164 HD ATOM 5803 CA LYS A 146 63.250 14.422 27.625 1.00 39.97 0.159 C ATOM 5804 C LYS A 146 64.374 13.481 27.169 1.00 41.94 0.251 C ATOM 5805 O LYS A 146 65.384 14.002 26.693 1.00 43.87 -0.271 OA ATOM 5806 CB LYS A 146 63.653 15.106 28.952 1.00 42.12 0.032 C ATOM 5807 CG LYS A 146 64.448 16.369 28.621 1.00 42.88 0.004 C ATOM 5808 CD LYS A 146 65.153 17.055 29.773 1.00 44.38 0.032 C ATOM 5809 CE LYS A 146 65.890 18.270 29.228 1.00 41.54 0.206 C ATOM 5810 NZ LYS A 146 66.759 18.925 30.246 1.00 46.04 -0.064 N ATOM 5811 HZ1 LYS A 146 67.253 19.739 29.881 1.00 0.00 0.275 HD ATOM 5812 HZ2 LYS A 146 67.411 18.255 30.654 1.00 0.00 0.275 HD ATOM 5813 HZ3 LYS A 146 66.225 19.166 31.081 1.00 0.00 0.275 HD ATOM 5814 N GLU A 147 64.249 12.146 27.238 1.00 45.50 -0.338 N ATOM 5815 HN GLU A 147 63.398 11.759 27.646 1.00 0.00 0.164 HD ATOM 5816 CA GLU A 147 65.284 11.209 26.752 1.00 46.36 0.160 C ATOM 5817 C GLU A 147 65.551 11.362 25.245 1.00 41.25 0.251 C ATOM 5818 O GLU A 147 66.624 11.011 24.729 1.00 44.08 -0.271 OA ATOM 5819 CB GLU A 147 64.865 9.759 27.017 1.00 48.65 0.043 C ATOM 5820 CG GLU A 147 64.828 9.288 28.469 1.00 55.80 0.100 C ATOM 5821 CD GLU A 147 64.412 7.824 28.611 1.00 60.42 0.185 C ATOM 5822 OE1 GLU A 147 65.253 6.938 28.329 1.00 62.62 -0.647 OA ATOM 5823 OE2 GLU A 147 63.245 7.561 28.996 1.00 60.90 -0.647 OA ATOM 5824 N ALA A 148 64.550 11.875 24.543 1.00 35.94 -0.338 N ATOM 5825 HN ALA A 148 63.676 12.081 25.026 1.00 0.00 0.164 HD ATOM 5826 CA ALA A 148 64.634 12.158 23.125 1.00 29.12 0.159 C ATOM 5827 C ALA A 148 65.557 13.335 22.839 1.00 30.93 0.251 C ATOM 5828 O ALA A 148 66.465 13.223 22.000 1.00 35.85 -0.271 OA ATOM 5829 CB ALA A 148 63.256 12.453 22.615 1.00 24.61 0.034 C ATOM 5830 N TRP A 149 65.417 14.389 23.632 1.00 30.90 -0.337 N ATOM 5831 HN TRP A 149 64.830 14.296 24.461 1.00 0.00 0.164 HD ATOM 5832 CA TRP A 149 66.059 15.674 23.379 1.00 31.61 0.164 C ATOM 5833 C TRP A 149 67.529 15.628 23.011 1.00 35.26 0.254 C ATOM 5834 O TRP A 149 67.822 16.154 21.933 1.00 36.87 -0.270 OA ATOM 5835 CB TRP A 149 65.872 16.601 24.592 1.00 29.24 0.060 C ATOM 5836 CG TRP A 149 66.477 17.970 24.478 1.00 24.97 -0.001 A ATOM 5837 CD1 TRP A 149 67.292 18.553 25.414 1.00 22.84 0.068 A ATOM 5838 CD2 TRP A 149 66.352 18.917 23.391 1.00 22.09 0.013 A ATOM 5839 NE1 TRP A 149 67.685 19.802 24.982 1.00 22.47 -0.352 N ATOM 5840 HE1 TRP A 149 68.295 20.438 25.495 1.00 0.00 0.166 HD ATOM 5841 CE2 TRP A 149 67.128 20.055 23.755 1.00 19.87 0.056 A ATOM 5842 CE3 TRP A 149 65.682 18.931 22.146 1.00 18.92 0.001 C ATOM 5843 CZ2 TRP A 149 67.232 21.180 22.936 1.00 18.58 0.017 A ATOM 5844 CZ3 TRP A 149 65.796 20.054 21.331 1.00 17.02 0.000 A ATOM 5845 CH2 TRP A 149 66.566 21.161 21.732 1.00 17.83 0.002 A ATOM 5846 N PRO A 150 68.484 15.012 23.732 1.00 37.61 -0.312 N ATOM 5847 CA PRO A 150 69.893 15.006 23.309 1.00 38.41 0.163 C ATOM 5848 C PRO A 150 70.136 14.410 21.904 1.00 38.90 0.251 C ATOM 5849 O PRO A 150 71.098 14.764 21.218 1.00 38.07 -0.271 OA ATOM 5850 CB PRO A 150 70.577 14.265 24.464 1.00 38.37 0.034 C ATOM 5851 CG PRO A 150 69.499 13.348 24.898 1.00 41.33 0.027 C ATOM 5852 CD PRO A 150 68.351 14.291 25.013 1.00 38.28 0.105 C ATOM 5853 N HIS A 151 69.226 13.556 21.445 1.00 36.34 -0.337 N ATOM 5854 HN HIS A 151 68.414 13.335 22.022 1.00 0.00 0.164 HD ATOM 5855 CA HIS A 151 69.361 12.934 20.146 1.00 37.84 0.165 C ATOM 5856 C HIS A 151 68.932 13.817 18.984 1.00 40.33 0.251 C ATOM 5857 O HIS A 151 69.460 13.678 17.876 1.00 43.65 -0.271 OA ATOM 5858 CB HIS A 151 68.562 11.658 20.137 1.00 39.01 0.077 C ATOM 5859 CG HIS A 151 69.113 10.684 21.126 1.00 42.07 0.054 A ATOM 5860 ND1 HIS A 151 68.415 10.240 22.232 1.00 43.39 -0.340 N ATOM 5861 HD1 HIS A 151 67.455 10.498 22.460 1.00 0.00 0.167 HD ATOM 5862 CD2 HIS A 151 70.339 10.111 21.198 1.00 40.20 0.086 A ATOM 5863 CE1 HIS A 151 69.173 9.432 22.951 1.00 43.40 0.151 A ATOM 5864 NE2 HIS A 151 70.339 9.349 22.333 1.00 41.70 -0.336 N ATOM 5865 HE2 HIS A 151 71.130 8.793 22.658 1.00 0.00 0.168 HD ATOM 5866 N ILE A 152 67.975 14.704 19.232 1.00 40.38 -0.338 N ATOM 5867 HN ILE A 152 67.593 14.764 20.176 1.00 0.00 0.164 HD ATOM 5868 CA ILE A 152 67.447 15.600 18.198 1.00 34.31 0.159 C ATOM 5869 C ILE A 152 68.008 17.020 18.349 1.00 34.39 0.251 C ATOM 5870 O ILE A 152 67.967 17.787 17.381 1.00 35.55 -0.271 OA ATOM 5871 CB ILE A 152 65.919 15.620 18.263 1.00 30.48 0.029 C ATOM 5872 CG1 ILE A 152 65.377 16.111 19.605 1.00 28.56 0.002 C ATOM 5873 CG2 ILE A 152 65.303 14.235 18.045 1.00 30.26 0.002 C ATOM 5874 CD1 ILE A 152 63.960 16.681 19.503 1.00 25.65 0.000 C ATOM 5875 N LYS A 153 68.597 17.358 19.491 1.00 33.52 -0.338 N ATOM 5876 HN LYS A 153 68.710 16.637 20.203 1.00 0.00 0.164 HD ATOM 5877 CA LYS A 153 69.092 18.698 19.789 1.00 34.15 0.159 C ATOM 5878 C LYS A 153 69.938 19.302 18.666 1.00 32.82 0.251 C ATOM 5879 O LYS A 153 69.639 20.406 18.201 1.00 35.72 -0.271 OA ATOM 5880 CB LYS A 153 69.870 18.606 21.116 1.00 32.95 0.032 C ATOM 5881 CG LYS A 153 70.608 19.836 21.597 1.00 32.78 0.004 C ATOM 5882 CD LYS A 153 71.156 19.572 22.991 1.00 39.80 0.032 C ATOM 5883 CE LYS A 153 72.323 20.467 23.440 1.00 45.54 0.206 C ATOM 5884 NZ LYS A 153 72.017 21.929 23.511 1.00 45.52 -0.064 N ATOM 5885 HZ1 LYS A 153 72.791 22.523 23.809 1.00 0.00 0.275 HD ATOM 5886 HZ2 LYS A 153 71.204 22.088 24.106 1.00 0.00 0.275 HD ATOM 5887 HZ3 LYS A 153 71.651 22.254 22.616 1.00 0.00 0.275 HD ATOM 5888 N ALA A 154 70.910 18.556 18.161 1.00 30.09 -0.338 N ATOM 5889 HN ALA A 154 71.029 17.601 18.500 1.00 0.00 0.164 HD ATOM 5890 CA ALA A 154 71.816 19.061 17.133 1.00 31.41 0.159 C ATOM 5891 C ALA A 154 71.096 19.430 15.838 1.00 31.14 0.251 C ATOM 5892 O ALA A 154 71.399 20.457 15.235 1.00 38.73 -0.271 OA ATOM 5893 CB ALA A 154 72.896 18.009 16.877 1.00 27.77 0.034 C ATOM 5894 N ILE A 155 70.113 18.634 15.447 1.00 29.31 -0.338 N ATOM 5895 HN ILE A 155 69.871 17.827 16.022 1.00 0.00 0.164 HD ATOM 5896 CA ILE A 155 69.370 18.876 14.224 1.00 25.87 0.159 C ATOM 5897 C ILE A 155 68.487 20.106 14.412 1.00 26.86 0.251 C ATOM 5898 O ILE A 155 68.586 21.079 13.663 1.00 28.50 -0.271 OA ATOM 5899 CB ILE A 155 68.510 17.648 13.895 1.00 27.76 0.029 C ATOM 5900 CG1 ILE A 155 69.408 16.390 13.916 1.00 27.37 0.002 C ATOM 5901 CG2 ILE A 155 67.829 17.849 12.540 1.00 27.46 0.002 C ATOM 5902 CD1 ILE A 155 68.725 15.064 13.653 1.00 24.57 0.000 C ATOM 5903 N PHE A 156 67.679 20.047 15.462 1.00 28.94 -0.337 N ATOM 5904 HN PHE A 156 67.755 19.237 16.077 1.00 0.00 0.164 HD ATOM 5905 CA PHE A 156 66.693 21.062 15.792 1.00 30.88 0.164 C ATOM 5906 C PHE A 156 67.264 22.455 16.000 1.00 30.23 0.251 C ATOM 5907 O PHE A 156 66.799 23.426 15.396 1.00 30.56 -0.271 OA ATOM 5908 CB PHE A 156 65.932 20.584 17.036 1.00 33.25 0.058 C ATOM 5909 CG PHE A 156 64.774 19.697 16.681 1.00 34.80 -0.020 A ATOM 5910 CD1 PHE A 156 64.918 18.624 15.787 1.00 34.56 -0.004 A ATOM 5911 CD2 PHE A 156 63.496 19.988 17.181 1.00 35.52 -0.004 A ATOM 5912 CE1 PHE A 156 63.818 17.855 15.388 1.00 35.37 0.000 A ATOM 5913 CE2 PHE A 156 62.386 19.226 16.789 1.00 34.64 0.000 A ATOM 5914 CZ PHE A 156 62.549 18.160 15.893 1.00 36.31 0.000 A ATOM 5915 N GLN A 157 68.325 22.522 16.789 1.00 30.10 -0.338 N ATOM 5916 HN GLN A 157 68.713 21.675 17.203 1.00 0.00 0.164 HD ATOM 5917 CA GLN A 157 68.930 23.813 17.059 1.00 31.28 0.160 C ATOM 5918 C GLN A 157 69.802 24.263 15.902 1.00 31.37 0.251 C ATOM 5919 O GLN A 157 70.125 25.451 15.841 1.00 36.34 -0.271 OA ATOM 5920 CB GLN A 157 69.763 23.759 18.324 1.00 34.22 0.042 C ATOM 5921 CG GLN A 157 68.920 23.635 19.575 1.00 37.69 0.090 C ATOM 5922 CD GLN A 157 69.687 23.780 20.881 1.00 38.14 0.227 C ATOM 5923 OE1 GLN A 157 70.585 22.998 21.203 1.00 41.11 -0.273 OA ATOM 5924 NE2 GLN A 157 69.322 24.771 21.675 1.00 35.08 -0.369 N ATOM 5925 1HE2 GLN A 157 69.836 24.868 22.551 1.00 0.00 0.159 HD ATOM 5926 2HE2 GLN A 157 68.579 25.418 21.409 1.00 0.00 0.159 HD ATOM 5927 N GLY A 158 70.166 23.338 15.012 1.00 27.74 -0.336 N ATOM 5928 HN GLY A 158 69.883 22.367 15.145 1.00 0.00 0.164 HD ATOM 5929 CA GLY A 158 70.956 23.701 13.865 1.00 25.40 0.189 C ATOM 5930 C GLY A 158 70.128 24.330 12.770 1.00 25.41 0.253 C ATOM 5931 O GLY A 158 70.586 25.275 12.131 1.00 31.90 -0.270 OA ATOM 5932 N ILE A 159 68.963 23.771 12.468 1.00 21.95 -0.337 N ATOM 5933 HN ILE A 159 68.671 22.943 12.988 1.00 0.00 0.164 HD ATOM 5934 CA ILE A 159 68.073 24.290 11.418 1.00 21.40 0.159 C ATOM 5935 C ILE A 159 67.296 25.524 11.871 1.00 26.74 0.251 C ATOM 5936 O ILE A 159 66.757 26.243 11.022 1.00 31.60 -0.271 OA ATOM 5937 CB ILE A 159 67.036 23.207 10.933 1.00 14.64 0.029 C ATOM 5938 CG1 ILE A 159 66.057 22.786 12.028 1.00 13.70 0.002 C ATOM 5939 CG2 ILE A 159 67.833 22.009 10.454 1.00 8.96 0.002 C ATOM 5940 CD1 ILE A 159 65.146 21.674 11.631 1.00 13.60 0.000 C ATOM 5941 N ALA A 160 67.246 25.729 13.189 1.00 30.30 -0.338 N ATOM 5942 HN ALA A 160 67.752 25.083 13.795 1.00 0.00 0.164 HD ATOM 5943 CA ALA A 160 66.515 26.816 13.808 1.00 29.54 0.159 C ATOM 5944 C ALA A 160 67.145 28.156 13.471 1.00 33.37 0.251 C ATOM 5945 O ALA A 160 68.332 28.259 13.136 1.00 36.68 -0.271 OA ATOM 5946 CB ALA A 160 66.505 26.627 15.305 1.00 27.66 0.034 C ATOM 5947 N ALA A 161 66.270 29.150 13.587 1.00 31.33 -0.338 N ATOM 5948 HN ALA A 161 65.299 28.923 13.802 1.00 0.00 0.164 HD ATOM 5949 CA ALA A 161 66.635 30.542 13.422 1.00 33.82 0.159 C ATOM 5950 C ALA A 161 67.640 30.915 14.509 1.00 34.44 0.251 C ATOM 5951 O ALA A 161 67.639 30.318 15.591 1.00 33.55 -0.271 OA ATOM 5952 CB ALA A 161 65.394 31.411 13.548 1.00 32.34 0.034 C ATOM 5953 N LYS A 162 68.481 31.896 14.214 1.00 34.16 -0.338 N ATOM 5954 HN LYS A 162 68.422 32.333 13.294 1.00 0.00 0.164 HD ATOM 5955 CA LYS A 162 69.482 32.372 15.148 1.00 34.54 0.159 C ATOM 5956 C LYS A 162 69.234 33.857 15.439 1.00 36.82 0.251 C ATOM 5957 O LYS A 162 68.889 34.672 14.572 1.00 39.16 -0.271 OA ATOM 5958 CB LYS A 162 70.870 32.173 14.541 1.00 34.26 0.032 C ATOM 5959 CG LYS A 162 71.228 30.754 14.119 1.00 36.38 0.004 C ATOM 5960 CD LYS A 162 71.251 29.810 15.320 1.00 39.44 0.032 C ATOM 5961 CE LYS A 162 71.727 28.389 14.976 1.00 40.84 0.206 C ATOM 5962 NZ LYS A 162 70.776 27.615 14.130 1.00 38.20 -0.064 N ATOM 5963 HZ1 LYS A 162 71.092 26.672 13.902 1.00 0.00 0.275 HD ATOM 5964 HZ2 LYS A 162 70.552 28.132 13.280 1.00 0.00 0.275 HD ATOM 5965 HZ3 LYS A 162 69.853 27.587 14.564 1.00 0.00 0.275 HD ATOM 5966 N VAL A 163 69.355 34.173 16.713 1.00 36.09 -0.338 N ATOM 5967 HN VAL A 163 69.541 33.405 17.358 1.00 0.00 0.164 HD ATOM 5968 CA VAL A 163 69.251 35.510 17.299 1.00 35.85 0.159 C ATOM 5969 C VAL A 163 70.651 36.120 17.183 1.00 37.38 0.251 C ATOM 5970 O VAL A 163 71.575 35.373 17.488 1.00 42.06 -0.271 OA ATOM 5971 CB VAL A 163 68.839 35.336 18.765 1.00 35.49 0.029 C ATOM 5972 CG1 VAL A 163 68.866 36.632 19.514 1.00 40.16 0.002 C ATOM 5973 CG2 VAL A 163 67.428 34.793 18.800 1.00 37.97 0.002 C ATOM 5974 N GLY A 164 70.876 37.392 16.833 1.00 39.41 -0.336 N ATOM 5975 HN GLY A 164 70.064 37.974 16.627 1.00 0.00 0.164 HD ATOM 5976 CA GLY A 164 72.205 38.016 16.722 1.00 43.62 0.189 C ATOM 5977 C GLY A 164 73.303 37.659 17.743 1.00 46.11 0.253 C ATOM 5978 O GLY A 164 74.471 37.949 17.496 1.00 46.06 -0.270 OA ATOM 5979 N THR A 165 72.981 37.069 18.897 1.00 48.00 -0.336 N ATOM 5980 HN THR A 165 71.989 36.936 19.094 1.00 0.00 0.164 HD ATOM 5981 CA THR A 165 73.933 36.598 19.902 1.00 48.14 0.186 C ATOM 5982 C THR A 165 74.371 35.157 19.624 1.00 50.35 0.253 C ATOM 5983 O THR A 165 75.068 34.554 20.448 1.00 53.39 -0.270 OA ATOM 5984 CB THR A 165 73.276 36.681 21.308 1.00 50.03 0.140 C ATOM 5985 OG1 THR A 165 71.872 36.320 21.250 1.00 50.22 -0.382 OA ATOM 5986 HG1 THR A 165 71.470 36.371 22.109 1.00 0.00 0.210 HD ATOM 5987 CG2 THR A 165 73.421 38.093 21.836 1.00 49.89 0.034 C ATOM 5988 N GLY A 166 73.919 34.593 18.494 1.00 51.55 -0.336 N ATOM 5989 HN GLY A 166 73.329 35.157 17.883 1.00 0.00 0.164 HD ATOM 5990 CA GLY A 166 74.217 33.226 18.083 1.00 50.09 0.189 C ATOM 5991 C GLY A 166 73.281 32.152 18.624 1.00 47.00 0.253 C ATOM 5992 O GLY A 166 73.352 31.016 18.140 1.00 43.27 -0.270 OA ATOM 5993 N GLU A 167 72.419 32.475 19.600 1.00 45.77 -0.337 N ATOM 5994 HN GLU A 167 72.422 33.428 19.964 1.00 0.00 0.164 HD ATOM 5995 CA GLU A 167 71.472 31.506 20.162 1.00 43.48 0.160 C ATOM 5996 C GLU A 167 70.424 31.036 19.157 1.00 39.89 0.254 C ATOM 5997 O GLU A 167 69.913 31.842 18.374 1.00 38.26 -0.270 OA ATOM 5998 CB GLU A 167 70.728 32.079 21.349 1.00 45.35 0.043 C ATOM 5999 CG GLU A 167 71.477 32.042 22.660 1.00 51.24 0.100 C ATOM 6000 CD GLU A 167 72.037 33.386 23.079 1.00 54.37 0.185 C ATOM 6001 OE1 GLU A 167 71.321 34.166 23.749 1.00 56.93 -0.647 OA ATOM 6002 OE2 GLU A 167 73.210 33.654 22.753 1.00 58.44 -0.647 OA ATOM 6003 N PRO A 168 70.101 29.740 19.132 1.00 37.82 -0.312 N ATOM 6004 CA PRO A 168 68.970 29.199 18.376 1.00 37.25 0.163 C ATOM 6005 C PRO A 168 67.594 29.533 18.958 1.00 35.49 0.251 C ATOM 6006 O PRO A 168 67.407 29.586 20.184 1.00 39.49 -0.271 OA ATOM 6007 CB PRO A 168 69.268 27.702 18.331 1.00 34.87 0.034 C ATOM 6008 CG PRO A 168 69.829 27.524 19.696 1.00 34.56 0.027 C ATOM 6009 CD PRO A 168 70.851 28.622 19.729 1.00 36.84 0.105 C ATOM 6010 N CYS A 169 66.609 29.697 18.088 1.00 30.38 -0.337 N ATOM 6011 HN CYS A 169 66.822 29.657 17.091 1.00 0.00 0.164 HD ATOM 6012 CA CYS A 169 65.235 29.932 18.501 1.00 25.22 0.171 C ATOM 6013 C CYS A 169 64.585 28.547 18.573 1.00 23.84 0.252 C ATOM 6014 O CYS A 169 63.755 28.126 17.763 1.00 21.99 -0.271 OA ATOM 6015 CB CYS A 169 64.606 30.872 17.464 1.00 21.34 0.100 C ATOM 6016 SG CYS A 169 65.312 32.533 17.534 1.00 22.62 -0.080 SA ATOM 6017 N CYS A 170 65.078 27.798 19.545 1.00 23.45 -0.337 N ATOM 6018 HN CYS A 170 65.776 28.208 20.166 1.00 0.00 0.164 HD ATOM 6019 CA CYS A 170 64.673 26.413 19.774 1.00 26.50 0.171 C ATOM 6020 C CYS A 170 65.433 25.897 20.984 1.00 25.49 0.252 C ATOM 6021 O CYS A 170 66.662 26.004 21.034 1.00 24.13 -0.271 OA ATOM 6022 CB CYS A 170 65.019 25.493 18.578 1.00 21.23 0.100 C ATOM 6023 SG CYS A 170 64.962 23.734 18.977 1.00 24.28 -0.080 SA ATOM 6024 N ASP A 171 64.707 25.364 21.944 1.00 26.10 -0.337 N ATOM 6025 HN ASP A 171 63.692 25.405 21.855 1.00 0.00 0.164 HD ATOM 6026 CA ASP A 171 65.263 24.720 23.125 1.00 26.65 0.170 C ATOM 6027 C ASP A 171 64.116 23.921 23.708 1.00 24.28 0.252 C ATOM 6028 O ASP A 171 62.971 24.142 23.319 1.00 28.30 -0.271 OA ATOM 6029 CB ASP A 171 65.748 25.742 24.165 1.00 29.24 0.129 C ATOM 6030 CG ASP A 171 66.764 25.188 25.160 1.00 32.14 0.188 C ATOM 6031 OD1 ASP A 171 67.298 24.071 24.971 1.00 31.11 -0.647 OA ATOM 6032 OD2 ASP A 171 67.052 25.886 26.157 1.00 37.85 -0.647 OA ATOM 6033 N TRP A 172 64.403 23.021 24.633 1.00 25.87 -0.337 N ATOM 6034 HN TRP A 172 65.374 22.928 24.930 1.00 0.00 0.164 HD ATOM 6035 CA TRP A 172 63.404 22.150 25.255 1.00 28.00 0.164 C ATOM 6036 C TRP A 172 62.430 22.980 26.099 1.00 26.69 0.251 C ATOM 6037 O TRP A 172 62.867 23.728 26.979 1.00 28.96 -0.271 OA ATOM 6038 CB TRP A 172 64.159 21.124 26.096 1.00 25.75 0.060 C ATOM 6039 CG TRP A 172 63.293 20.050 26.648 1.00 25.59 -0.001 A ATOM 6040 CD1 TRP A 172 62.860 19.991 27.940 1.00 29.26 0.068 A ATOM 6041 CD2 TRP A 172 62.710 18.938 25.946 1.00 22.95 0.013 A ATOM 6042 NE1 TRP A 172 62.035 18.904 28.098 1.00 30.98 -0.352 N ATOM 6043 HE1 TRP A 172 61.586 18.629 28.972 1.00 0.00 0.166 HD ATOM 6044 CE2 TRP A 172 61.907 18.243 26.900 1.00 25.59 0.056 A ATOM 6045 CE3 TRP A 172 62.736 18.434 24.628 1.00 21.39 0.001 C ATOM 6046 CZ2 TRP A 172 61.160 17.085 26.578 1.00 19.25 0.017 A ATOM 6047 CZ3 TRP A 172 61.985 17.295 24.336 1.00 14.96 0.000 A ATOM 6048 CH2 TRP A 172 61.218 16.628 25.287 1.00 13.02 0.002 A ATOM 6049 N VAL A 173 61.142 22.877 25.802 1.00 24.88 -0.338 N ATOM 6050 HN VAL A 173 60.848 22.225 25.075 1.00 0.00 0.164 HD ATOM 6051 CA VAL A 173 60.135 23.678 26.494 1.00 28.39 0.159 C ATOM 6052 C VAL A 173 59.696 23.051 27.813 1.00 28.60 0.251 C ATOM 6053 O VAL A 173 59.602 23.764 28.821 1.00 29.91 -0.271 OA ATOM 6054 CB VAL A 173 58.877 23.894 25.624 1.00 23.14 0.029 C ATOM 6055 CG1 VAL A 173 57.997 24.929 26.295 1.00 22.06 0.002 C ATOM 6056 CG2 VAL A 173 59.250 24.394 24.243 1.00 23.72 0.002 C ATOM 6057 N GLY A 174 59.446 21.740 27.780 1.00 29.01 -0.336 N ATOM 6058 HN GLY A 174 59.573 21.246 26.897 1.00 0.00 0.164 HD ATOM 6059 CA GLY A 174 59.005 20.985 28.929 1.00 26.80 0.189 C ATOM 6060 C GLY A 174 58.490 19.625 28.510 1.00 26.27 0.253 C ATOM 6061 O GLY A 174 58.591 19.230 27.356 1.00 26.51 -0.270 OA ATOM 6062 N ASP A 175 57.961 18.908 29.486 1.00 27.49 -0.337 N ATOM 6063 HN ASP A 175 58.026 19.295 30.427 1.00 0.00 0.164 HD ATOM 6064 CA ASP A 175 57.292 17.616 29.351 1.00 29.09 0.170 C ATOM 6065 C ASP A 175 55.977 17.627 28.558 1.00 26.88 0.252 C ATOM 6066 O ASP A 175 55.372 18.671 28.316 1.00 26.61 -0.271 OA ATOM 6067 CB ASP A 175 56.973 17.067 30.756 1.00 39.31 0.129 C ATOM 6068 CG ASP A 175 58.126 16.467 31.545 1.00 45.21 0.188 C ATOM 6069 OD1 ASP A 175 59.228 17.062 31.595 1.00 48.43 -0.647 OA ATOM 6070 OD2 ASP A 175 57.921 15.376 32.126 1.00 51.15 -0.647 OA ATOM 6071 N ASP A 176 55.533 16.415 28.250 1.00 27.25 -0.337 N ATOM 6072 HN ASP A 176 56.144 15.635 28.495 1.00 0.00 0.164 HD ATOM 6073 CA ASP A 176 54.271 16.068 27.601 1.00 32.42 0.170 C ATOM 6074 C ASP A 176 53.913 17.050 26.479 1.00 32.08 0.252 C ATOM 6075 O ASP A 176 54.690 17.112 25.527 1.00 30.90 -0.271 OA ATOM 6076 CB ASP A 176 53.069 16.040 28.594 1.00 41.63 0.129 C ATOM 6077 CG ASP A 176 53.314 15.851 30.064 1.00 48.08 0.188 C ATOM 6078 OD1 ASP A 176 53.973 14.864 30.441 1.00 52.28 -0.647 OA ATOM 6079 OD2 ASP A 176 52.830 16.700 30.838 1.00 53.66 -0.647 OA ATOM 6080 N GLY A 177 52.851 17.870 26.623 1.00 30.26 -0.336 N ATOM 6081 HN GLY A 177 52.356 17.859 27.515 1.00 0.00 0.164 HD ATOM 6082 CA GLY A 177 52.371 18.763 25.594 1.00 26.03 0.189 C ATOM 6083 C GLY A 177 52.862 20.189 25.744 1.00 26.96 0.253 C ATOM 6084 O GLY A 177 52.286 21.058 25.086 1.00 28.54 -0.270 OA ATOM 6085 N ALA A 178 53.887 20.481 26.549 1.00 21.09 -0.337 N ATOM 6086 HN ALA A 178 54.330 19.725 27.071 1.00 0.00 0.164 HD ATOM 6087 CA ALA A 178 54.396 21.834 26.710 1.00 19.17 0.159 C ATOM 6088 C ALA A 178 54.758 22.539 25.396 1.00 19.53 0.251 C ATOM 6089 O ALA A 178 54.343 23.685 25.217 1.00 24.32 -0.271 OA ATOM 6090 CB ALA A 178 55.607 21.764 27.610 1.00 19.56 0.034 C ATOM 6091 N GLY A 179 55.468 21.909 24.454 1.00 19.07 -0.336 N ATOM 6092 HN GLY A 179 55.741 20.940 24.620 1.00 0.00 0.164 HD ATOM 6093 CA GLY A 179 55.873 22.539 23.197 1.00 14.19 0.189 C ATOM 6094 C GLY A 179 54.650 22.910 22.377 1.00 18.65 0.253 C ATOM 6095 O GLY A 179 54.560 24.040 21.870 1.00 20.54 -0.270 OA ATOM 6096 N HIS A 180 53.679 21.988 22.305 1.00 13.33 -0.337 N ATOM 6097 HN HIS A 180 53.808 21.089 22.770 1.00 0.00 0.164 HD ATOM 6098 CA HIS A 180 52.448 22.243 21.579 1.00 17.76 0.165 C ATOM 6099 C HIS A 180 51.531 23.281 22.262 1.00 25.80 0.251 C ATOM 6100 O HIS A 180 50.858 24.082 21.582 1.00 29.09 -0.271 OA ATOM 6101 CB HIS A 180 51.708 20.948 21.384 1.00 17.42 0.077 C ATOM 6102 CG HIS A 180 52.188 20.173 20.192 1.00 19.71 0.054 A ATOM 6103 ND1 HIS A 180 52.602 20.744 19.002 1.00 20.09 -0.340 N ATOM 6104 HD1 HIS A 180 52.644 21.748 18.825 1.00 0.00 0.167 HD ATOM 6105 CD2 HIS A 180 52.293 18.843 19.984 1.00 17.82 0.086 A ATOM 6106 CE1 HIS A 180 52.938 19.807 18.121 1.00 21.33 0.151 A ATOM 6107 NE2 HIS A 180 52.757 18.643 18.703 1.00 18.38 -0.336 N ATOM 6108 HE2 HIS A 180 52.932 17.735 18.274 1.00 0.00 0.168 HD ATOM 6109 N PHE A 181 51.531 23.338 23.591 1.00 23.81 -0.337 N ATOM 6110 HN PHE A 181 52.082 22.664 24.122 1.00 0.00 0.164 HD ATOM 6111 CA PHE A 181 50.750 24.356 24.307 1.00 21.48 0.164 C ATOM 6112 C PHE A 181 51.397 25.719 24.054 1.00 17.76 0.251 C ATOM 6113 O PHE A 181 50.702 26.707 23.829 1.00 19.22 -0.271 OA ATOM 6114 CB PHE A 181 50.718 24.071 25.839 1.00 21.37 0.058 C ATOM 6115 CG PHE A 181 49.791 24.935 26.657 1.00 20.30 -0.020 A ATOM 6116 CD1 PHE A 181 50.177 26.212 27.101 1.00 19.17 -0.004 A ATOM 6117 CD2 PHE A 181 48.492 24.493 26.964 1.00 21.75 -0.004 A ATOM 6118 CE1 PHE A 181 49.299 27.026 27.823 1.00 18.55 0.000 A ATOM 6119 CE2 PHE A 181 47.603 25.304 27.694 1.00 19.46 0.000 A ATOM 6120 CZ PHE A 181 48.013 26.573 28.119 1.00 18.54 0.000 A ATOM 6121 N VAL A 182 52.720 25.781 24.053 1.00 17.38 -0.338 N ATOM 6122 HN VAL A 182 53.259 24.930 24.213 1.00 0.00 0.164 HD ATOM 6123 CA VAL A 182 53.426 27.040 23.828 1.00 17.92 0.159 C ATOM 6124 C VAL A 182 53.169 27.538 22.407 1.00 19.51 0.251 C ATOM 6125 O VAL A 182 52.895 28.726 22.219 1.00 19.11 -0.271 OA ATOM 6126 CB VAL A 182 54.921 26.785 24.133 1.00 16.85 0.029 C ATOM 6127 CG1 VAL A 182 55.877 27.786 23.531 1.00 18.78 0.002 C ATOM 6128 CG2 VAL A 182 55.044 26.935 25.636 1.00 12.21 0.002 C ATOM 6129 N LYS A 183 53.149 26.590 21.466 1.00 22.26 -0.338 N ATOM 6130 HN LYS A 183 53.318 25.623 21.744 1.00 0.00 0.164 HD ATOM 6131 CA LYS A 183 52.894 26.879 20.049 1.00 22.60 0.159 C ATOM 6132 C LYS A 183 51.505 27.499 19.873 1.00 20.05 0.251 C ATOM 6133 O LYS A 183 51.362 28.518 19.195 1.00 22.83 -0.271 OA ATOM 6134 CB LYS A 183 53.017 25.579 19.198 1.00 20.66 0.032 C ATOM 6135 CG LYS A 183 52.715 25.755 17.718 1.00 17.92 0.004 C ATOM 6136 CD LYS A 183 53.629 26.808 17.098 1.00 17.52 0.032 C ATOM 6137 CE LYS A 183 52.977 27.629 16.019 1.00 14.04 0.206 C ATOM 6138 NZ LYS A 183 52.517 26.786 14.881 1.00 20.35 -0.064 N ATOM 6139 HZ1 LYS A 183 52.075 27.343 14.149 1.00 0.00 0.275 HD ATOM 6140 HZ2 LYS A 183 51.902 26.037 15.199 1.00 0.00 0.275 HD ATOM 6141 HZ3 LYS A 183 53.279 26.220 14.507 1.00 0.00 0.275 HD ATOM 6142 N MET A 184 50.533 26.911 20.543 1.00 16.20 -0.337 N ATOM 6143 HN MET A 184 50.757 26.082 21.094 1.00 0.00 0.164 HD ATOM 6144 CA MET A 184 49.167 27.382 20.536 1.00 11.05 0.160 C ATOM 6145 C MET A 184 49.153 28.800 21.114 1.00 12.02 0.251 C ATOM 6146 O MET A 184 48.649 29.732 20.473 1.00 11.44 -0.271 OA ATOM 6147 CB MET A 184 48.346 26.402 21.353 1.00 8.49 0.043 C ATOM 6148 CG MET A 184 46.960 26.894 21.588 1.00 14.88 0.060 C ATOM 6149 SD MET A 184 46.025 25.870 22.743 1.00 17.34 -0.139 SA ATOM 6150 CE MET A 184 46.762 26.395 24.304 1.00 21.35 0.069 C ATOM 6151 N VAL A 185 49.799 29.046 22.243 1.00 8.21 -0.338 N ATOM 6152 HN VAL A 185 50.320 28.305 22.711 1.00 0.00 0.164 HD ATOM 6153 CA VAL A 185 49.756 30.396 22.812 1.00 15.29 0.159 C ATOM 6154 C VAL A 185 50.450 31.404 21.890 1.00 15.59 0.251 C ATOM 6155 O VAL A 185 49.987 32.541 21.751 1.00 18.39 -0.271 OA ATOM 6156 CB VAL A 185 50.400 30.407 24.206 1.00 14.90 0.029 C ATOM 6157 CG1 VAL A 185 50.455 31.777 24.872 1.00 14.79 0.002 C ATOM 6158 CG2 VAL A 185 49.513 29.525 25.045 1.00 10.63 0.002 C ATOM 6159 N HIS A 186 51.491 30.960 21.202 1.00 19.23 -0.337 N ATOM 6160 HN HIS A 186 51.822 30.011 21.374 1.00 0.00 0.164 HD ATOM 6161 CA HIS A 186 52.182 31.771 20.211 1.00 20.74 0.165 C ATOM 6162 C HIS A 186 51.151 32.278 19.198 1.00 18.01 0.251 C ATOM 6163 O HIS A 186 51.087 33.474 18.925 1.00 19.23 -0.271 OA ATOM 6164 CB HIS A 186 53.289 30.922 19.512 1.00 21.50 0.077 C ATOM 6165 CG HIS A 186 53.688 31.453 18.169 1.00 26.86 0.054 A ATOM 6166 ND1 HIS A 186 54.457 32.578 17.914 1.00 25.73 -0.340 N ATOM 6167 HD1 HIS A 186 54.960 33.108 18.626 1.00 0.00 0.167 HD ATOM 6168 CD2 HIS A 186 53.231 31.084 16.956 1.00 27.85 0.086 A ATOM 6169 CE1 HIS A 186 54.452 32.871 16.631 1.00 22.60 0.151 A ATOM 6170 NE2 HIS A 186 53.711 31.971 16.033 1.00 28.40 -0.336 N ATOM 6171 HE2 HIS A 186 53.521 31.937 15.031 1.00 0.00 0.168 HD ATOM 6172 N ASN A 187 50.351 31.374 18.666 1.00 20.66 -0.337 N ATOM 6173 HN ASN A 187 50.446 30.401 18.956 1.00 0.00 0.164 HD ATOM 6174 CA ASN A 187 49.339 31.717 17.680 1.00 20.32 0.169 C ATOM 6175 C ASN A 187 48.271 32.644 18.219 1.00 23.15 0.251 C ATOM 6176 O ASN A 187 47.828 33.555 17.510 1.00 27.50 -0.271 OA ATOM 6177 CB ASN A 187 48.715 30.451 17.160 1.00 20.54 0.119 C ATOM 6178 CG ASN A 187 49.517 29.842 16.034 1.00 25.69 0.230 C ATOM 6179 OD1 ASN A 187 50.726 29.997 15.910 1.00 28.79 -0.273 OA ATOM 6180 ND2 ASN A 187 48.851 29.169 15.136 1.00 34.37 -0.369 N ATOM 6181 1HD2 ASN A 187 47.844 29.040 15.239 1.00 0.00 0.159 HD ATOM 6182 2HD2 ASN A 187 49.393 28.758 14.376 1.00 0.00 0.159 HD ATOM 6183 N GLY A 188 47.900 32.429 19.484 1.00 25.84 -0.336 N ATOM 6184 HN GLY A 188 48.304 31.637 19.984 1.00 0.00 0.164 HD ATOM 6185 CA GLY A 188 46.949 33.272 20.173 1.00 18.28 0.189 C ATOM 6186 C GLY A 188 47.456 34.705 20.169 1.00 22.25 0.253 C ATOM 6187 O GLY A 188 46.778 35.661 19.736 1.00 18.03 -0.270 OA ATOM 6188 N ILE A 189 48.712 34.831 20.581 1.00 19.23 -0.337 N ATOM 6189 HN ILE A 189 49.246 34.004 20.848 1.00 0.00 0.164 HD ATOM 6190 CA ILE A 189 49.327 36.150 20.651 1.00 23.17 0.159 C ATOM 6191 C ILE A 189 49.451 36.768 19.250 1.00 21.44 0.251 C ATOM 6192 O ILE A 189 49.274 37.992 19.136 1.00 22.82 -0.271 OA ATOM 6193 CB ILE A 189 50.695 36.021 21.364 1.00 21.49 0.029 C ATOM 6194 CG1 ILE A 189 50.484 35.641 22.830 1.00 24.39 0.002 C ATOM 6195 CG2 ILE A 189 51.381 37.342 21.382 1.00 23.83 0.002 C ATOM 6196 CD1 ILE A 189 51.679 35.137 23.594 1.00 26.39 0.000 C ATOM 6197 N GLU A 190 49.634 35.945 18.214 1.00 20.23 -0.338 N ATOM 6198 HN GLU A 190 49.738 34.949 18.408 1.00 0.00 0.164 HD ATOM 6199 CA GLU A 190 49.695 36.381 16.815 1.00 21.21 0.160 C ATOM 6200 C GLU A 190 48.346 36.995 16.402 1.00 21.71 0.251 C ATOM 6201 O GLU A 190 48.301 38.084 15.813 1.00 21.45 -0.271 OA ATOM 6202 CB GLU A 190 50.040 35.164 15.962 1.00 22.13 0.043 C ATOM 6203 CG GLU A 190 49.930 35.272 14.450 1.00 25.18 0.100 C ATOM 6204 CD GLU A 190 50.075 33.929 13.765 1.00 27.10 0.185 C ATOM 6205 OE1 GLU A 190 51.209 33.427 13.674 1.00 31.32 -0.647 OA ATOM 6206 OE2 GLU A 190 49.054 33.360 13.317 1.00 31.59 -0.647 OA ATOM 6207 N TYR A 191 47.253 36.326 16.763 1.00 20.83 -0.337 N ATOM 6208 HN TYR A 191 47.365 35.436 17.249 1.00 0.00 0.164 HD ATOM 6209 CA TYR A 191 45.895 36.810 16.494 1.00 19.29 0.164 C ATOM 6210 C TYR A 191 45.668 38.210 17.096 1.00 15.46 0.251 C ATOM 6211 O TYR A 191 45.122 39.119 16.459 1.00 15.27 -0.271 OA ATOM 6212 CB TYR A 191 44.844 35.829 17.085 1.00 13.99 0.058 C ATOM 6213 CG TYR A 191 44.338 34.653 16.270 1.00 11.83 -0.020 A ATOM 6214 CD1 TYR A 191 45.190 33.832 15.533 1.00 9.74 -0.002 A ATOM 6215 CD2 TYR A 191 42.972 34.319 16.319 1.00 11.19 -0.002 A ATOM 6216 CE1 TYR A 191 44.711 32.704 14.890 1.00 7.30 0.024 A ATOM 6217 CE2 TYR A 191 42.486 33.194 15.676 1.00 10.25 0.024 A ATOM 6218 CZ TYR A 191 43.370 32.395 14.950 1.00 9.47 0.089 A ATOM 6219 OH TYR A 191 42.908 31.278 14.290 1.00 11.22 -0.359 OA ATOM 6220 HH TYR A 191 41.983 31.065 14.331 1.00 0.00 0.217 HD ATOM 6221 N GLY A 192 46.121 38.363 18.341 1.00 19.34 -0.336 N ATOM 6222 HN GLY A 192 46.567 37.565 18.792 1.00 0.00 0.164 HD ATOM 6223 CA GLY A 192 46.014 39.606 19.092 1.00 18.98 0.189 C ATOM 6224 C GLY A 192 46.740 40.766 18.438 1.00 20.85 0.253 C ATOM 6225 O GLY A 192 46.154 41.837 18.244 1.00 18.70 -0.270 OA ATOM 6226 N ASP A 193 47.993 40.517 18.049 1.00 19.37 -0.337 N ATOM 6227 HN ASP A 193 48.390 39.592 18.215 1.00 0.00 0.164 HD ATOM 6228 CA ASP A 193 48.801 41.524 17.399 1.00 18.03 0.170 C ATOM 6229 C ASP A 193 48.229 41.903 16.064 1.00 18.62 0.251 C ATOM 6230 O ASP A 193 48.265 43.092 15.753 1.00 23.19 -0.271 OA ATOM 6231 CB ASP A 193 50.225 41.059 17.166 1.00 17.08 0.129 C ATOM 6232 CG ASP A 193 51.084 40.945 18.411 1.00 17.23 0.188 C ATOM 6233 OD1 ASP A 193 50.875 41.676 19.410 1.00 11.08 -0.647 OA ATOM 6234 OD2 ASP A 193 51.992 40.095 18.374 1.00 15.94 -0.647 OA ATOM 6235 N MET A 194 47.666 40.953 15.321 1.00 19.26 -0.337 N ATOM 6236 HN MET A 194 47.685 39.991 15.658 1.00 0.00 0.164 HD ATOM 6237 CA MET A 194 47.016 41.239 14.030 1.00 19.00 0.160 C ATOM 6238 C MET A 194 45.795 42.116 14.252 1.00 17.63 0.251 C ATOM 6239 O MET A 194 45.678 43.164 13.611 1.00 19.40 -0.271 OA ATOM 6240 CB MET A 194 46.621 39.907 13.326 1.00 21.48 0.043 C ATOM 6241 CG MET A 194 47.844 39.242 12.688 1.00 16.41 0.060 C ATOM 6242 SD MET A 194 47.624 37.487 12.377 1.00 19.72 -0.139 SA ATOM 6243 CE MET A 194 46.610 37.499 10.904 1.00 16.86 0.069 C ATOM 6244 N GLN A 195 44.961 41.786 15.249 1.00 18.81 -0.338 N ATOM 6245 HN GLN A 195 45.162 40.958 15.810 1.00 0.00 0.164 HD ATOM 6246 CA GLN A 195 43.767 42.582 15.555 1.00 18.58 0.160 C ATOM 6247 C GLN A 195 44.103 44.002 15.992 1.00 16.03 0.251 C ATOM 6248 O GLN A 195 43.429 44.945 15.551 1.00 19.10 -0.271 OA ATOM 6249 CB GLN A 195 42.921 41.903 16.663 1.00 15.15 0.042 C ATOM 6250 CG GLN A 195 41.563 42.590 16.926 1.00 23.58 0.090 C ATOM 6251 CD GLN A 195 40.731 42.874 15.683 1.00 23.51 0.227 C ATOM 6252 OE1 GLN A 195 40.438 41.988 14.893 1.00 24.40 -0.273 OA ATOM 6253 NE2 GLN A 195 40.360 44.101 15.392 1.00 26.24 -0.369 N ATOM 6254 1HE2 GLN A 195 39.803 44.291 14.559 1.00 0.00 0.159 HD ATOM 6255 2HE2 GLN A 195 40.604 44.840 16.051 1.00 0.00 0.159 HD ATOM 6256 N LEU A 196 45.128 44.142 16.834 1.00 17.01 -0.338 N ATOM 6257 HN LEU A 196 45.593 43.298 17.169 1.00 0.00 0.164 HD ATOM 6258 CA LEU A 196 45.624 45.436 17.305 1.00 19.88 0.159 C ATOM 6259 C LEU A 196 46.006 46.362 16.123 1.00 21.59 0.251 C ATOM 6260 O LEU A 196 45.564 47.518 16.016 1.00 20.70 -0.271 OA ATOM 6261 CB LEU A 196 46.836 45.184 18.219 1.00 19.81 0.032 C ATOM 6262 CG LEU A 196 46.514 44.729 19.644 1.00 22.97 0.002 C ATOM 6263 CD1 LEU A 196 47.794 44.582 20.441 1.00 23.00 0.000 C ATOM 6264 CD2 LEU A 196 45.625 45.769 20.314 1.00 21.16 0.000 C ATOM 6265 N ILE A 197 46.761 45.799 15.178 1.00 22.71 -0.338 N ATOM 6266 HN ILE A 197 47.051 44.829 15.305 1.00 0.00 0.164 HD ATOM 6267 CA ILE A 197 47.191 46.495 13.978 1.00 17.61 0.159 C ATOM 6268 C ILE A 197 45.961 46.913 13.186 1.00 16.41 0.251 C ATOM 6269 O ILE A 197 45.909 48.067 12.751 1.00 13.47 -0.271 OA ATOM 6270 CB ILE A 197 48.125 45.555 13.149 1.00 16.45 0.029 C ATOM 6271 CG1 ILE A 197 49.501 45.450 13.841 1.00 13.15 0.002 C ATOM 6272 CG2 ILE A 197 48.293 46.109 11.729 1.00 20.05 0.002 C ATOM 6273 CD1 ILE A 197 50.540 44.556 13.150 1.00 11.56 0.000 C ATOM 6274 N CYS A 198 44.974 46.024 13.044 1.00 17.34 -0.337 N ATOM 6275 HN CYS A 198 45.064 45.096 13.458 1.00 0.00 0.164 HD ATOM 6276 CA CYS A 198 43.766 46.374 12.299 1.00 21.28 0.171 C ATOM 6277 C CYS A 198 43.061 47.572 12.905 1.00 20.55 0.252 C ATOM 6278 O CYS A 198 42.550 48.421 12.170 1.00 20.14 -0.271 OA ATOM 6279 CB CYS A 198 42.765 45.243 12.267 1.00 20.77 0.100 C ATOM 6280 SG CYS A 198 43.388 43.834 11.339 1.00 17.46 -0.080 SA ATOM 6281 N GLU A 199 43.035 47.652 14.231 1.00 20.85 -0.337 N ATOM 6282 HN GLU A 199 43.479 46.920 14.786 1.00 0.00 0.164 HD ATOM 6283 CA GLU A 199 42.381 48.770 14.909 1.00 20.42 0.160 C ATOM 6284 C GLU A 199 43.117 50.080 14.691 1.00 16.28 0.251 C ATOM 6285 O GLU A 199 42.453 51.075 14.364 1.00 19.43 -0.271 OA ATOM 6286 CB GLU A 199 42.247 48.438 16.409 1.00 19.84 0.043 C ATOM 6287 CG GLU A 199 41.178 47.357 16.579 1.00 18.20 0.100 C ATOM 6288 CD GLU A 199 41.001 46.775 17.966 1.00 19.01 0.185 C ATOM 6289 OE1 GLU A 199 41.315 47.439 18.970 1.00 24.52 -0.647 OA ATOM 6290 OE2 GLU A 199 40.514 45.643 18.057 1.00 15.43 -0.647 OA ATOM 6291 N ALA A 200 44.441 50.073 14.789 1.00 15.28 -0.338 N ATOM 6292 HN ALA A 200 44.906 49.211 15.072 1.00 0.00 0.164 HD ATOM 6293 CA ALA A 200 45.265 51.260 14.505 1.00 16.19 0.159 C ATOM 6294 C ALA A 200 44.930 51.732 13.093 1.00 17.09 0.251 C ATOM 6295 O ALA A 200 44.586 52.893 12.908 1.00 23.45 -0.271 OA ATOM 6296 CB ALA A 200 46.751 50.905 14.592 1.00 15.35 0.034 C ATOM 6297 N TYR A 201 44.926 50.812 12.126 1.00 19.81 -0.337 N ATOM 6298 HN TYR A 201 45.170 49.858 12.392 1.00 0.00 0.164 HD ATOM 6299 CA TYR A 201 44.601 51.050 10.711 1.00 18.47 0.164 C ATOM 6300 C TYR A 201 43.226 51.679 10.519 1.00 19.52 0.251 C ATOM 6301 O TYR A 201 43.049 52.627 9.742 1.00 21.15 -0.271 OA ATOM 6302 CB TYR A 201 44.703 49.699 9.968 1.00 19.70 0.058 C ATOM 6303 CG TYR A 201 44.157 49.651 8.558 1.00 21.30 -0.020 A ATOM 6304 CD1 TYR A 201 44.727 50.419 7.525 1.00 23.35 -0.002 A ATOM 6305 CD2 TYR A 201 43.027 48.864 8.270 1.00 23.65 -0.002 A ATOM 6306 CE1 TYR A 201 44.165 50.401 6.256 1.00 24.70 0.024 A ATOM 6307 CE2 TYR A 201 42.461 48.848 6.989 1.00 24.42 0.024 A ATOM 6308 CZ TYR A 201 43.038 49.619 5.985 1.00 24.42 0.089 A ATOM 6309 OH TYR A 201 42.478 49.696 4.718 1.00 30.41 -0.359 OA ATOM 6310 HH TYR A 201 42.872 50.222 4.032 1.00 0.00 0.217 HD ATOM 6311 N HIS A 202 42.251 51.149 11.238 1.00 20.77 -0.337 N ATOM 6312 HN HIS A 202 42.443 50.344 11.835 1.00 0.00 0.164 HD ATOM 6313 CA HIS A 202 40.911 51.701 11.186 1.00 19.92 0.165 C ATOM 6314 C HIS A 202 40.872 53.155 11.692 1.00 20.10 0.251 C ATOM 6315 O HIS A 202 40.195 53.996 11.080 1.00 24.72 -0.271 OA ATOM 6316 CB HIS A 202 39.984 50.829 12.012 1.00 19.63 0.077 C ATOM 6317 CG HIS A 202 38.586 50.831 11.470 1.00 22.15 0.054 A ATOM 6318 ND1 HIS A 202 37.696 49.830 11.762 1.00 21.70 -0.340 N ATOM 6319 HD1 HIS A 202 37.872 49.067 12.416 1.00 0.00 0.167 HD ATOM 6320 CD2 HIS A 202 37.947 51.626 10.567 1.00 20.01 0.086 A ATOM 6321 CE1 HIS A 202 36.585 49.992 11.081 1.00 20.76 0.151 A ATOM 6322 NE2 HIS A 202 36.714 51.075 10.346 1.00 18.14 -0.336 N ATOM 6323 HE2 HIS A 202 36.007 51.446 9.711 1.00 0.00 0.168 HD ATOM 6324 N LEU A 203 41.591 53.506 12.743 1.00 19.49 -0.338 N ATOM 6325 HN LEU A 203 42.156 52.804 13.221 1.00 0.00 0.164 HD ATOM 6326 CA LEU A 203 41.591 54.882 13.233 1.00 20.45 0.159 C ATOM 6327 C LEU A 203 42.216 55.834 12.219 1.00 20.87 0.251 C ATOM 6328 O LEU A 203 41.687 56.924 11.987 1.00 21.46 -0.271 OA ATOM 6329 CB LEU A 203 42.346 54.906 14.554 1.00 19.74 0.032 C ATOM 6330 CG LEU A 203 41.600 54.222 15.684 1.00 19.29 0.002 C ATOM 6331 CD1 LEU A 203 42.520 53.999 16.859 1.00 20.43 0.000 C ATOM 6332 CD2 LEU A 203 40.415 55.085 16.059 1.00 20.06 0.000 C ATOM 6333 N MET A 204 43.284 55.409 11.557 1.00 24.40 -0.337 N ATOM 6334 HN MET A 204 43.670 54.492 11.781 1.00 0.00 0.164 HD ATOM 6335 CA MET A 204 43.927 56.211 10.517 1.00 26.08 0.160 C ATOM 6336 C MET A 204 42.995 56.449 9.320 1.00 27.36 0.251 C ATOM 6337 O MET A 204 42.783 57.615 8.932 1.00 26.37 -0.271 OA ATOM 6338 CB MET A 204 45.171 55.517 10.012 1.00 27.51 0.043 C ATOM 6339 CG MET A 204 46.280 55.517 11.022 1.00 33.29 0.060 C ATOM 6340 SD MET A 204 47.777 54.771 10.348 1.00 37.86 -0.139 SA ATOM 6341 CE MET A 204 47.720 53.284 11.340 1.00 34.06 0.069 C ATOM 6342 N LYS A 205 42.408 55.364 8.799 1.00 25.33 -0.338 N ATOM 6343 HN LYS A 205 42.601 54.454 9.218 1.00 0.00 0.164 HD ATOM 6344 CA LYS A 205 41.507 55.431 7.661 1.00 25.94 0.159 C ATOM 6345 C LYS A 205 40.294 56.311 7.934 1.00 30.56 0.251 C ATOM 6346 O LYS A 205 40.133 57.365 7.321 1.00 31.54 -0.271 OA ATOM 6347 CB LYS A 205 41.072 54.022 7.297 1.00 25.23 0.032 C ATOM 6348 CG LYS A 205 40.353 53.999 5.965 1.00 24.46 0.004 C ATOM 6349 CD LYS A 205 40.346 52.634 5.301 1.00 26.04 0.032 C ATOM 6350 CE LYS A 205 39.585 51.611 6.117 1.00 26.42 0.206 C ATOM 6351 NZ LYS A 205 38.138 51.928 6.160 1.00 26.75 -0.064 N ATOM 6352 HZ1 LYS A 205 37.625 51.239 6.710 1.00 0.00 0.275 HD ATOM 6353 HZ2 LYS A 205 37.748 52.026 5.223 1.00 0.00 0.275 HD ATOM 6354 HZ3 LYS A 205 37.972 52.876 6.498 1.00 0.00 0.275 HD ATOM 6355 N ASP A 206 39.515 55.977 8.955 1.00 34.53 -0.337 N ATOM 6356 HN ASP A 206 39.800 55.216 9.572 1.00 0.00 0.164 HD ATOM 6357 CA ASP A 206 38.255 56.677 9.215 1.00 35.61 0.170 C ATOM 6358 C ASP A 206 38.260 57.898 10.120 1.00 34.84 0.251 C ATOM 6359 O ASP A 206 37.317 58.674 9.978 1.00 38.84 -0.271 OA ATOM 6360 CB ASP A 206 37.203 55.713 9.796 1.00 34.40 0.129 C ATOM 6361 CG ASP A 206 36.768 54.560 8.908 1.00 33.11 0.188 C ATOM 6362 OD1 ASP A 206 37.530 54.113 8.023 1.00 29.55 -0.647 OA ATOM 6363 OD2 ASP A 206 35.640 54.079 9.123 1.00 35.04 -0.647 OA ATOM 6364 N VAL A 207 39.183 58.072 11.061 1.00 31.33 -0.338 N ATOM 6365 HN VAL A 207 39.902 57.363 11.206 1.00 0.00 0.164 HD ATOM 6366 CA VAL A 207 39.170 59.278 11.888 1.00 31.47 0.159 C ATOM 6367 C VAL A 207 40.047 60.309 11.184 1.00 32.25 0.251 C ATOM 6368 O VAL A 207 39.600 61.405 10.838 1.00 35.95 -0.271 OA ATOM 6369 CB VAL A 207 39.728 59.020 13.328 1.00 27.68 0.029 C ATOM 6370 CG1 VAL A 207 39.712 60.294 14.176 1.00 24.49 0.002 C ATOM 6371 CG2 VAL A 207 38.861 57.948 13.985 1.00 26.48 0.002 C ATOM 6372 N LEU A 208 41.277 59.883 10.939 1.00 32.43 -0.338 N ATOM 6373 HN LEU A 208 41.514 58.925 11.196 1.00 0.00 0.164 HD ATOM 6374 CA LEU A 208 42.306 60.700 10.326 1.00 31.14 0.159 C ATOM 6375 C LEU A 208 42.214 60.841 8.807 1.00 33.94 0.251 C ATOM 6376 O LEU A 208 42.910 61.705 8.278 1.00 36.78 -0.271 OA ATOM 6377 CB LEU A 208 43.648 60.106 10.753 1.00 28.20 0.032 C ATOM 6378 CG LEU A 208 44.532 60.936 11.655 1.00 24.50 0.002 C ATOM 6379 CD1 LEU A 208 43.708 61.546 12.733 1.00 22.64 0.000 C ATOM 6380 CD2 LEU A 208 45.597 60.066 12.287 1.00 22.39 0.000 C ATOM 6381 N GLY A 209 41.466 60.018 8.066 1.00 34.72 -0.336 N ATOM 6382 HN GLY A 209 41.009 59.222 8.511 1.00 0.00 0.164 HD ATOM 6383 CA GLY A 209 41.288 60.233 6.633 1.00 34.09 0.189 C ATOM 6384 C GLY A 209 42.513 59.980 5.763 1.00 34.26 0.253 C ATOM 6385 O GLY A 209 42.670 60.574 4.685 1.00 40.07 -0.270 OA ATOM 6386 N LEU A 210 43.381 59.095 6.211 1.00 31.90 -0.337 N ATOM 6387 HN LEU A 210 43.199 58.636 7.104 1.00 0.00 0.164 HD ATOM 6388 CA LEU A 210 44.588 58.750 5.478 1.00 29.62 0.159 C ATOM 6389 C LEU A 210 44.403 57.742 4.356 1.00 29.50 0.251 C ATOM 6390 O LEU A 210 43.744 56.718 4.523 1.00 31.80 -0.271 OA ATOM 6391 CB LEU A 210 45.619 58.215 6.452 1.00 27.37 0.032 C ATOM 6392 CG LEU A 210 46.624 59.225 6.984 1.00 29.63 0.002 C ATOM 6393 CD1 LEU A 210 45.945 60.515 7.433 1.00 27.91 0.000 C ATOM 6394 CD2 LEU A 210 47.382 58.541 8.112 1.00 28.31 0.000 C ATOM 6395 N GLY A 211 45.009 58.053 3.216 1.00 29.23 -0.336 N ATOM 6396 HN GLY A 211 45.471 58.959 3.134 1.00 0.00 0.164 HD ATOM 6397 CA GLY A 211 45.036 57.146 2.081 1.00 27.37 0.189 C ATOM 6398 C GLY A 211 46.046 56.059 2.379 1.00 28.32 0.253 C ATOM 6399 O GLY A 211 46.877 56.240 3.285 1.00 29.10 -0.270 OA ATOM 6400 N HIS A 212 46.096 54.970 1.627 1.00 31.97 -0.337 N ATOM 6401 HN HIS A 212 45.510 54.899 0.796 1.00 0.00 0.164 HD ATOM 6402 CA HIS A 212 46.989 53.870 1.985 1.00 33.09 0.165 C ATOM 6403 C HIS A 212 48.462 54.205 1.816 1.00 37.25 0.251 C ATOM 6404 O HIS A 212 49.278 53.579 2.497 1.00 39.22 -0.271 OA ATOM 6405 CB HIS A 212 46.643 52.617 1.172 1.00 30.82 0.077 C ATOM 6406 CG HIS A 212 45.276 52.123 1.523 1.00 32.65 0.054 A ATOM 6407 ND1 HIS A 212 44.138 52.809 1.165 1.00 35.04 -0.340 N ATOM 6408 HD1 HIS A 212 44.129 53.671 0.620 1.00 0.00 0.167 HD ATOM 6409 CD2 HIS A 212 44.837 51.048 2.231 1.00 33.75 0.086 A ATOM 6410 CE1 HIS A 212 43.054 52.198 1.625 1.00 37.83 0.151 A ATOM 6411 NE2 HIS A 212 43.460 51.114 2.280 1.00 33.08 -0.336 N ATOM 6412 HE2 HIS A 212 42.851 50.440 2.744 1.00 0.00 0.168 HD ATOM 6413 N LYS A 213 48.845 55.189 1.006 1.00 41.31 -0.338 N ATOM 6414 HN LYS A 213 48.153 55.693 0.452 1.00 0.00 0.164 HD ATOM 6415 CA LYS A 213 50.253 55.546 0.912 1.00 43.73 0.159 C ATOM 6416 C LYS A 213 50.705 56.209 2.208 1.00 42.18 0.251 C ATOM 6417 O LYS A 213 51.701 55.748 2.780 1.00 42.55 -0.271 OA ATOM 6418 CB LYS A 213 50.523 56.492 -0.294 1.00 47.68 0.032 C ATOM 6419 CG LYS A 213 50.831 55.682 -1.564 1.00 51.56 0.004 C ATOM 6420 CD LYS A 213 51.500 56.409 -2.748 1.00 56.23 0.032 C ATOM 6421 CE LYS A 213 50.613 57.299 -3.644 1.00 58.82 0.206 C ATOM 6422 NZ LYS A 213 50.353 58.661 -3.088 1.00 60.18 -0.064 N ATOM 6423 HZ1 LYS A 213 49.767 59.249 -3.680 1.00 0.00 0.275 HD ATOM 6424 HZ2 LYS A 213 51.232 59.133 -2.874 1.00 0.00 0.275 HD ATOM 6425 HZ3 LYS A 213 49.959 58.594 -2.150 1.00 0.00 0.275 HD ATOM 6426 N GLU A 214 49.954 57.175 2.761 1.00 40.73 -0.338 N ATOM 6427 HN GLU A 214 49.071 57.440 2.324 1.00 0.00 0.164 HD ATOM 6428 CA GLU A 214 50.392 57.858 3.995 1.00 38.98 0.160 C ATOM 6429 C GLU A 214 50.330 56.881 5.163 1.00 33.54 0.251 C ATOM 6430 O GLU A 214 51.230 56.852 6.014 1.00 33.48 -0.271 OA ATOM 6431 CB GLU A 214 49.522 59.069 4.369 1.00 40.00 0.043 C ATOM 6432 CG GLU A 214 49.348 60.092 3.280 1.00 44.44 0.100 C ATOM 6433 CD GLU A 214 48.057 59.837 2.529 1.00 50.57 0.185 C ATOM 6434 OE1 GLU A 214 48.038 59.005 1.586 1.00 53.95 -0.647 OA ATOM 6435 OE2 GLU A 214 47.049 60.479 2.897 1.00 49.72 -0.647 OA ATOM 6436 N MET A 215 49.300 56.049 5.098 1.00 27.47 -0.337 N ATOM 6437 HN MET A 215 48.639 56.162 4.329 1.00 0.00 0.164 HD ATOM 6438 CA MET A 215 49.058 54.983 6.061 1.00 28.41 0.160 C ATOM 6439 C MET A 215 50.244 53.987 6.041 1.00 27.10 0.251 C ATOM 6440 O MET A 215 50.758 53.652 7.115 1.00 29.36 -0.271 OA ATOM 6441 CB MET A 215 47.721 54.403 5.649 1.00 25.09 0.043 C ATOM 6442 CG MET A 215 46.945 53.579 6.616 1.00 25.93 0.060 C ATOM 6443 SD MET A 215 45.227 54.129 6.607 1.00 27.83 -0.139 SA ATOM 6444 CE MET A 215 44.551 53.585 5.041 1.00 23.42 0.069 C ATOM 6445 N ALA A 216 50.783 53.579 4.884 1.00 23.69 -0.338 N ATOM 6446 HN ALA A 216 50.364 53.893 4.008 1.00 0.00 0.164 HD ATOM 6447 CA ALA A 216 51.952 52.698 4.832 1.00 25.62 0.159 C ATOM 6448 C ALA A 216 53.197 53.433 5.331 1.00 28.66 0.251 C ATOM 6449 O ALA A 216 54.062 52.821 5.983 1.00 32.45 -0.271 OA ATOM 6450 CB ALA A 216 52.204 52.210 3.413 1.00 24.22 0.034 C ATOM 6451 N LYS A 217 53.276 54.735 5.053 1.00 29.30 -0.338 N ATOM 6452 HN LYS A 217 52.536 55.158 4.493 1.00 0.00 0.164 HD ATOM 6453 CA LYS A 217 54.374 55.586 5.513 1.00 33.26 0.159 C ATOM 6454 C LYS A 217 54.395 55.628 7.052 1.00 30.35 0.251 C ATOM 6455 O LYS A 217 55.461 55.492 7.667 1.00 27.40 -0.271 OA ATOM 6456 CB LYS A 217 54.187 56.990 4.893 1.00 35.78 0.032 C ATOM 6457 CG LYS A 217 55.383 57.933 4.971 1.00 45.69 0.004 C ATOM 6458 CD LYS A 217 55.424 58.939 3.796 1.00 48.33 0.032 C ATOM 6459 CE LYS A 217 56.588 59.946 3.882 1.00 50.17 0.206 C ATOM 6460 NZ LYS A 217 56.390 60.930 4.992 1.00 53.58 -0.064 N ATOM 6461 HZ1 LYS A 217 57.160 61.596 5.049 1.00 0.00 0.275 HD ATOM 6462 HZ2 LYS A 217 56.240 60.459 5.884 1.00 0.00 0.275 HD ATOM 6463 HZ3 LYS A 217 55.492 61.406 4.910 1.00 0.00 0.275 HD ATOM 6464 N ALA A 218 53.214 55.706 7.666 1.00 31.11 -0.338 N ATOM 6465 HN ALA A 218 52.369 55.746 7.096 1.00 0.00 0.164 HD ATOM 6466 CA ALA A 218 53.079 55.736 9.121 1.00 31.03 0.159 C ATOM 6467 C ALA A 218 53.521 54.390 9.704 1.00 33.09 0.251 C ATOM 6468 O ALA A 218 54.300 54.351 10.671 1.00 31.60 -0.271 OA ATOM 6469 CB ALA A 218 51.633 56.036 9.464 1.00 26.50 0.034 C ATOM 6470 N PHE A 219 53.084 53.286 9.093 1.00 31.95 -0.337 N ATOM 6471 HN PHE A 219 52.429 53.358 8.314 1.00 0.00 0.164 HD ATOM 6472 CA PHE A 219 53.545 51.979 9.541 1.00 31.87 0.164 C ATOM 6473 C PHE A 219 55.066 51.828 9.414 1.00 33.08 0.251 C ATOM 6474 O PHE A 219 55.685 51.377 10.395 1.00 33.44 -0.271 OA ATOM 6475 CB PHE A 219 52.820 50.855 8.745 1.00 30.64 0.058 C ATOM 6476 CG PHE A 219 51.599 50.338 9.466 1.00 27.66 -0.020 A ATOM 6477 CD1 PHE A 219 51.741 49.518 10.599 1.00 26.87 -0.004 A ATOM 6478 CD2 PHE A 219 50.317 50.792 9.128 1.00 28.23 -0.004 A ATOM 6479 CE1 PHE A 219 50.634 49.169 11.377 1.00 26.17 0.000 A ATOM 6480 CE2 PHE A 219 49.210 50.434 9.910 1.00 27.23 0.000 A ATOM 6481 CZ PHE A 219 49.367 49.627 11.038 1.00 26.16 0.000 A ATOM 6482 N GLU A 220 55.706 52.241 8.306 1.00 33.63 -0.338 N ATOM 6483 HN GLU A 220 55.163 52.647 7.544 1.00 0.00 0.164 HD ATOM 6484 CA GLU A 220 57.168 52.126 8.158 1.00 34.87 0.160 C ATOM 6485 C GLU A 220 57.930 52.865 9.265 1.00 36.48 0.251 C ATOM 6486 O GLU A 220 58.906 52.315 9.801 1.00 36.86 -0.271 OA ATOM 6487 CB GLU A 220 57.642 52.683 6.818 1.00 35.37 0.043 C ATOM 6488 CG GLU A 220 57.368 51.763 5.647 1.00 45.34 0.100 C ATOM 6489 CD GLU A 220 57.766 52.324 4.289 1.00 49.22 0.185 C ATOM 6490 OE1 GLU A 220 58.953 52.199 3.930 1.00 52.32 -0.647 OA ATOM 6491 OE2 GLU A 220 56.897 52.871 3.568 1.00 50.46 -0.647 OA ATOM 6492 N GLU A 221 57.471 54.069 9.634 1.00 35.61 -0.338 N ATOM 6493 HN GLU A 221 56.683 54.469 9.125 1.00 0.00 0.164 HD ATOM 6494 CA GLU A 221 58.054 54.832 10.736 1.00 36.66 0.160 C ATOM 6495 C GLU A 221 57.973 54.052 12.034 1.00 33.84 0.251 C ATOM 6496 O GLU A 221 58.958 53.960 12.769 1.00 31.85 -0.271 OA ATOM 6497 CB GLU A 221 57.333 56.156 10.979 1.00 41.81 0.043 C ATOM 6498 CG GLU A 221 57.440 57.160 9.865 1.00 50.77 0.100 C ATOM 6499 CD GLU A 221 58.880 57.502 9.555 1.00 59.59 0.185 C ATOM 6500 OE1 GLU A 221 59.528 58.174 10.392 1.00 62.09 -0.647 OA ATOM 6501 OE2 GLU A 221 59.361 57.084 8.473 1.00 64.83 -0.647 OA ATOM 6502 N TRP A 222 56.811 53.456 12.274 1.00 34.75 -0.337 N ATOM 6503 HN TRP A 222 56.069 53.535 11.579 1.00 0.00 0.164 HD ATOM 6504 CA TRP A 222 56.548 52.688 13.497 1.00 36.08 0.164 C ATOM 6505 C TRP A 222 57.421 51.455 13.628 1.00 36.28 0.251 C ATOM 6506 O TRP A 222 57.804 51.080 14.741 1.00 36.73 -0.271 OA ATOM 6507 CB TRP A 222 55.095 52.253 13.538 1.00 35.02 0.060 C ATOM 6508 CG TRP A 222 54.152 53.395 13.694 1.00 34.25 -0.001 A ATOM 6509 CD1 TRP A 222 54.456 54.732 13.739 1.00 32.68 0.068 A ATOM 6510 CD2 TRP A 222 52.729 53.278 13.813 1.00 34.98 0.013 A ATOM 6511 NE1 TRP A 222 53.303 55.452 13.877 1.00 32.51 -0.352 N ATOM 6512 HE1 TRP A 222 53.255 56.469 13.932 1.00 0.00 0.166 HD ATOM 6513 CE2 TRP A 222 52.212 54.606 13.932 1.00 32.97 0.056 A ATOM 6514 CE3 TRP A 222 51.836 52.175 13.844 1.00 35.45 0.001 C ATOM 6515 CZ2 TRP A 222 50.825 54.844 14.061 1.00 30.98 0.017 A ATOM 6516 CZ3 TRP A 222 50.470 52.436 13.977 1.00 34.46 0.000 A ATOM 6517 CH2 TRP A 222 49.979 53.756 14.086 1.00 29.63 0.002 A ATOM 6518 N ASN A 223 57.749 50.862 12.482 1.00 35.63 -0.337 N ATOM 6519 HN ASN A 223 57.371 51.224 11.607 1.00 0.00 0.164 HD ATOM 6520 CA ASN A 223 58.633 49.712 12.451 1.00 34.23 0.169 C ATOM 6521 C ASN A 223 60.057 50.142 12.773 1.00 33.00 0.251 C ATOM 6522 O ASN A 223 60.898 49.266 12.926 1.00 32.57 -0.271 OA ATOM 6523 CB ASN A 223 58.585 49.062 11.071 1.00 34.87 0.119 C ATOM 6524 CG ASN A 223 59.263 47.708 11.021 1.00 35.13 0.230 C ATOM 6525 OD1 ASN A 223 59.045 46.852 11.884 1.00 36.51 -0.273 OA ATOM 6526 ND2 ASN A 223 60.097 47.485 10.014 1.00 39.29 -0.369 N ATOM 6527 1HD2 ASN A 223 60.553 46.573 9.980 1.00 0.00 0.159 HD ATOM 6528 2HD2 ASN A 223 60.277 48.192 9.301 1.00 0.00 0.159 HD ATOM 6529 N LYS A 224 60.397 51.434 12.842 1.00 36.07 -0.338 N ATOM 6530 HN LYS A 224 59.701 52.133 12.582 1.00 0.00 0.164 HD ATOM 6531 CA LYS A 224 61.727 51.899 13.275 1.00 39.04 0.159 C ATOM 6532 C LYS A 224 61.695 52.307 14.750 1.00 39.43 0.251 C ATOM 6533 O LYS A 224 62.726 52.703 15.297 1.00 42.46 -0.271 OA ATOM 6534 CB LYS A 224 62.213 53.108 12.414 1.00 40.60 0.032 C ATOM 6535 CG LYS A 224 62.670 52.670 11.010 1.00 46.67 0.004 C ATOM 6536 CD LYS A 224 63.323 53.683 10.051 1.00 47.53 0.032 C ATOM 6537 CE LYS A 224 62.396 54.589 9.231 1.00 48.67 0.206 C ATOM 6538 NZ LYS A 224 61.750 55.670 10.037 1.00 50.77 -0.064 N ATOM 6539 HZ1 LYS A 224 61.134 56.273 9.492 1.00 0.00 0.275 HD ATOM 6540 HZ2 LYS A 224 62.453 56.223 10.528 1.00 0.00 0.275 HD ATOM 6541 HZ3 LYS A 224 61.254 55.276 10.837 1.00 0.00 0.275 HD ATOM 6542 N THR A 225 60.558 52.251 15.433 1.00 41.85 -0.336 N ATOM 6543 HN THR A 225 59.714 51.942 14.951 1.00 0.00 0.164 HD ATOM 6544 CA THR A 225 60.465 52.614 16.847 1.00 40.12 0.186 C ATOM 6545 C THR A 225 60.316 51.305 17.648 1.00 38.69 0.253 C ATOM 6546 O THR A 225 60.705 50.233 17.173 1.00 39.93 -0.270 OA ATOM 6547 CB THR A 225 59.244 53.599 17.054 1.00 40.59 0.140 C ATOM 6548 OG1 THR A 225 58.000 52.936 16.751 1.00 41.94 -0.382 OA ATOM 6549 HG1 THR A 225 57.923 52.175 17.315 1.00 0.00 0.210 HD ATOM 6550 CG2 THR A 225 59.367 54.821 16.148 1.00 38.07 0.034 C ATOM 6551 N GLU A 226 59.707 51.311 18.830 1.00 36.08 -0.337 N ATOM 6552 HN GLU A 226 59.319 52.194 19.163 1.00 0.00 0.164 HD ATOM 6553 CA GLU A 226 59.558 50.134 19.682 1.00 34.90 0.160 C ATOM 6554 C GLU A 226 58.717 49.049 19.031 1.00 32.42 0.251 C ATOM 6555 O GLU A 226 58.787 47.879 19.401 1.00 34.69 -0.271 OA ATOM 6556 CB GLU A 226 58.898 50.512 21.012 1.00 37.94 0.043 C ATOM 6557 CG GLU A 226 59.557 51.594 21.867 1.00 40.25 0.100 C ATOM 6558 CD GLU A 226 58.963 52.979 21.679 1.00 41.56 0.185 C ATOM 6559 OE1 GLU A 226 59.144 53.573 20.598 1.00 41.61 -0.647 OA ATOM 6560 OE2 GLU A 226 58.313 53.487 22.618 1.00 44.67 -0.647 OA ATOM 6561 N LEU A 227 57.916 49.437 18.059 1.00 31.97 -0.338 N ATOM 6562 HN LEU A 227 57.904 50.422 17.794 1.00 0.00 0.164 HD ATOM 6563 CA LEU A 227 57.047 48.506 17.349 1.00 31.38 0.159 C ATOM 6564 C LEU A 227 57.752 47.711 16.269 1.00 34.00 0.251 C ATOM 6565 O LEU A 227 57.054 47.041 15.497 1.00 41.97 -0.271 OA ATOM 6566 CB LEU A 227 55.898 49.275 16.725 1.00 26.54 0.032 C ATOM 6567 CG LEU A 227 54.991 49.978 17.720 1.00 26.82 0.002 C ATOM 6568 CD1 LEU A 227 54.025 50.838 16.928 1.00 27.23 0.000 C ATOM 6569 CD2 LEU A 227 54.299 48.959 18.625 1.00 20.09 0.000 C ATOM 6570 N ASP A 228 59.077 47.784 16.190 1.00 29.19 -0.337 N ATOM 6571 HN ASP A 228 59.584 48.364 16.858 1.00 0.00 0.164 HD ATOM 6572 CA ASP A 228 59.818 47.060 15.178 1.00 29.03 0.170 C ATOM 6573 C ASP A 228 59.464 45.569 15.232 1.00 27.31 0.252 C ATOM 6574 O ASP A 228 59.907 44.856 16.155 1.00 27.02 -0.271 OA ATOM 6575 CB ASP A 228 61.315 47.320 15.450 1.00 32.67 0.129 C ATOM 6576 CG ASP A 228 62.304 46.738 14.448 1.00 35.26 0.188 C ATOM 6577 OD1 ASP A 228 62.345 45.503 14.288 1.00 32.37 -0.647 OA ATOM 6578 OD2 ASP A 228 63.057 47.524 13.828 1.00 40.43 -0.647 OA ATOM 6579 N SER A 229 58.701 45.083 14.262 1.00 24.98 -0.336 N ATOM 6580 HN SER A 229 58.359 45.713 13.537 1.00 0.00 0.164 HD ATOM 6581 CA SER A 229 58.337 43.667 14.204 1.00 25.18 0.189 C ATOM 6582 C SER A 229 58.045 43.207 12.773 1.00 27.12 0.254 C ATOM 6583 O SER A 229 57.821 44.028 11.871 1.00 27.85 -0.270 OA ATOM 6584 CB SER A 229 57.106 43.437 15.097 1.00 24.98 0.169 C ATOM 6585 OG SER A 229 55.985 44.215 14.706 1.00 26.49 -0.380 OA ATOM 6586 HG SER A 229 55.225 44.073 15.258 1.00 0.00 0.211 HD ATOM 6587 N PHE A 230 57.996 41.895 12.564 1.00 24.51 -0.337 N ATOM 6588 HN PHE A 230 58.191 41.280 13.354 1.00 0.00 0.164 HD ATOM 6589 CA PHE A 230 57.686 41.284 11.295 1.00 23.15 0.164 C ATOM 6590 C PHE A 230 56.308 41.765 10.844 1.00 25.16 0.251 C ATOM 6591 O PHE A 230 56.137 42.242 9.711 1.00 23.28 -0.271 OA ATOM 6592 CB PHE A 230 57.718 39.762 11.476 1.00 26.86 0.058 C ATOM 6593 CG PHE A 230 57.246 38.993 10.286 1.00 30.10 -0.020 A ATOM 6594 CD1 PHE A 230 57.935 39.037 9.072 1.00 32.76 -0.004 A ATOM 6595 CD2 PHE A 230 56.068 38.258 10.349 1.00 32.63 -0.004 A ATOM 6596 CE1 PHE A 230 57.452 38.357 7.945 1.00 35.78 0.000 A ATOM 6597 CE2 PHE A 230 55.572 37.574 9.230 1.00 35.50 0.000 A ATOM 6598 CZ PHE A 230 56.266 37.621 8.023 1.00 34.56 0.000 A ATOM 6599 N LEU A 231 55.319 41.684 11.736 1.00 21.89 -0.338 N ATOM 6600 HN LEU A 231 55.534 41.356 12.678 1.00 0.00 0.164 HD ATOM 6601 CA LEU A 231 53.946 42.046 11.417 1.00 18.87 0.159 C ATOM 6602 C LEU A 231 53.773 43.516 11.068 1.00 18.54 0.251 C ATOM 6603 O LEU A 231 52.996 43.809 10.159 1.00 17.67 -0.271 OA ATOM 6604 CB LEU A 231 53.049 41.659 12.598 1.00 18.05 0.032 C ATOM 6605 CG LEU A 231 52.603 40.179 12.733 1.00 17.39 0.002 C ATOM 6606 CD1 LEU A 231 52.091 39.862 14.130 1.00 16.36 0.000 C ATOM 6607 CD2 LEU A 231 51.438 39.936 11.851 1.00 11.90 0.000 C ATOM 6608 N ILE A 232 54.470 44.441 11.728 1.00 18.94 -0.338 N ATOM 6609 HN ILE A 232 55.091 44.155 12.485 1.00 0.00 0.164 HD ATOM 6610 CA ILE A 232 54.361 45.861 11.386 1.00 21.23 0.159 C ATOM 6611 C ILE A 232 55.007 46.069 10.011 1.00 24.49 0.251 C ATOM 6612 O ILE A 232 54.482 46.804 9.161 1.00 27.60 -0.271 OA ATOM 6613 CB ILE A 232 55.079 46.735 12.456 1.00 23.55 0.029 C ATOM 6614 CG1 ILE A 232 54.298 46.659 13.780 1.00 18.86 0.002 C ATOM 6615 CG2 ILE A 232 55.205 48.193 11.974 1.00 24.41 0.002 C ATOM 6616 CD1 ILE A 232 53.056 47.506 13.919 1.00 14.20 0.000 C ATOM 6617 N GLU A 233 56.106 45.365 9.783 1.00 27.86 -0.338 N ATOM 6618 HN GLU A 233 56.439 44.720 10.499 1.00 0.00 0.164 HD ATOM 6619 CA GLU A 233 56.849 45.486 8.543 1.00 32.70 0.160 C ATOM 6620 C GLU A 233 56.009 45.095 7.334 1.00 32.73 0.251 C ATOM 6621 O GLU A 233 55.842 45.892 6.394 1.00 33.35 -0.271 OA ATOM 6622 CB GLU A 233 58.073 44.616 8.627 1.00 34.85 0.043 C ATOM 6623 CG GLU A 233 59.104 44.823 7.534 1.00 39.78 0.100 C ATOM 6624 CD GLU A 233 60.255 43.846 7.678 1.00 43.21 0.185 C ATOM 6625 OE1 GLU A 233 61.103 44.047 8.579 1.00 42.82 -0.647 OA ATOM 6626 OE2 GLU A 233 60.290 42.869 6.899 1.00 45.13 -0.647 OA ATOM 6627 N ILE A 234 55.418 43.912 7.414 1.00 31.74 -0.338 N ATOM 6628 HN ILE A 234 55.502 43.347 8.259 1.00 0.00 0.164 HD ATOM 6629 CA ILE A 234 54.650 43.432 6.283 1.00 27.88 0.159 C ATOM 6630 C ILE A 234 53.325 44.153 6.131 1.00 27.40 0.251 C ATOM 6631 O ILE A 234 52.863 44.257 4.993 1.00 28.70 -0.271 OA ATOM 6632 CB ILE A 234 54.375 41.928 6.343 1.00 26.72 0.029 C ATOM 6633 CG1 ILE A 234 53.517 41.472 7.499 1.00 27.22 0.002 C ATOM 6634 CG2 ILE A 234 55.749 41.297 6.405 1.00 30.48 0.002 C ATOM 6635 CD1 ILE A 234 53.057 40.084 7.158 1.00 25.35 0.000 C ATOM 6636 N THR A 235 52.726 44.690 7.190 1.00 24.58 -0.336 N ATOM 6637 HN THR A 235 53.104 44.523 8.123 1.00 0.00 0.164 HD ATOM 6638 CA THR A 235 51.531 45.517 7.030 1.00 25.12 0.186 C ATOM 6639 C THR A 235 51.874 46.744 6.148 1.00 23.13 0.253 C ATOM 6640 O THR A 235 51.066 47.086 5.261 1.00 21.91 -0.270 OA ATOM 6641 CB THR A 235 51.013 45.959 8.435 1.00 22.91 0.140 C ATOM 6642 OG1 THR A 235 50.624 44.778 9.165 1.00 18.32 -0.382 OA ATOM 6643 HG1 THR A 235 50.309 45.047 10.020 1.00 0.00 0.210 HD ATOM 6644 CG2 THR A 235 49.810 46.910 8.320 1.00 17.23 0.034 C ATOM 6645 N ALA A 236 53.064 47.351 6.326 1.00 20.21 -0.337 N ATOM 6646 HN ALA A 236 53.701 47.005 7.043 1.00 0.00 0.164 HD ATOM 6647 CA ALA A 236 53.455 48.494 5.511 1.00 23.00 0.159 C ATOM 6648 C ALA A 236 53.529 48.019 4.062 1.00 24.76 0.251 C ATOM 6649 O ALA A 236 52.950 48.681 3.192 1.00 25.78 -0.271 OA ATOM 6650 CB ALA A 236 54.802 49.039 5.978 1.00 22.24 0.034 C ATOM 6651 N SER A 237 54.111 46.842 3.807 1.00 25.80 -0.336 N ATOM 6652 HN SER A 237 54.530 46.320 4.576 1.00 0.00 0.164 HD ATOM 6653 CA SER A 237 54.164 46.279 2.451 1.00 30.26 0.189 C ATOM 6654 C SER A 237 52.762 46.089 1.846 1.00 31.69 0.253 C ATOM 6655 O SER A 237 52.482 46.565 0.737 1.00 37.89 -0.270 OA ATOM 6656 CB SER A 237 54.906 44.934 2.476 1.00 27.52 0.169 C ATOM 6657 OG SER A 237 56.271 45.118 2.836 1.00 32.11 -0.380 OA ATOM 6658 HG SER A 237 56.730 44.286 2.851 1.00 0.00 0.211 HD ATOM 6659 N ILE A 238 51.853 45.499 2.617 1.00 31.32 -0.337 N ATOM 6660 HN ILE A 238 52.126 45.235 3.564 1.00 0.00 0.164 HD ATOM 6661 CA ILE A 238 50.487 45.206 2.190 1.00 27.20 0.159 C ATOM 6662 C ILE A 238 49.697 46.461 1.788 1.00 27.59 0.251 C ATOM 6663 O ILE A 238 48.961 46.411 0.803 1.00 28.78 -0.271 OA ATOM 6664 CB ILE A 238 49.820 44.438 3.354 1.00 23.99 0.029 C ATOM 6665 CG1 ILE A 238 50.400 43.014 3.352 1.00 21.76 0.002 C ATOM 6666 CG2 ILE A 238 48.302 44.453 3.237 1.00 21.88 0.002 C ATOM 6667 CD1 ILE A 238 50.122 42.189 4.600 1.00 17.75 0.000 C ATOM 6668 N LEU A 239 49.857 47.549 2.547 1.00 27.36 -0.338 N ATOM 6669 HN LEU A 239 50.481 47.484 3.352 1.00 0.00 0.164 HD ATOM 6670 CA LEU A 239 49.193 48.825 2.294 1.00 27.08 0.159 C ATOM 6671 C LEU A 239 49.712 49.516 1.039 1.00 29.19 0.251 C ATOM 6672 O LEU A 239 48.949 50.207 0.357 1.00 35.15 -0.271 OA ATOM 6673 CB LEU A 239 49.404 49.748 3.480 1.00 26.97 0.032 C ATOM 6674 CG LEU A 239 48.644 49.469 4.752 1.00 24.84 0.002 C ATOM 6675 CD1 LEU A 239 49.309 50.129 5.929 1.00 22.45 0.000 C ATOM 6676 CD2 LEU A 239 47.279 50.061 4.617 1.00 26.92 0.000 C ATOM 6677 N LYS A 240 51.008 49.381 0.770 1.00 33.04 -0.338 N ATOM 6678 HN LYS A 240 51.587 48.856 1.426 1.00 0.00 0.164 HD ATOM 6679 CA LYS A 240 51.642 49.944 -0.413 1.00 32.26 0.159 C ATOM 6680 C LYS A 240 51.263 49.186 -1.681 1.00 34.44 0.251 C ATOM 6681 O LYS A 240 51.224 49.793 -2.761 1.00 39.47 -0.271 OA ATOM 6682 CB LYS A 240 53.170 49.916 -0.259 1.00 32.11 0.032 C ATOM 6683 CG LYS A 240 53.786 51.226 0.197 1.00 34.64 0.004 C ATOM 6684 CD LYS A 240 55.311 51.208 0.254 1.00 41.42 0.032 C ATOM 6685 CE LYS A 240 55.900 50.488 1.460 1.00 46.08 0.206 C ATOM 6686 NZ LYS A 240 57.373 50.724 1.582 1.00 46.92 -0.064 N ATOM 6687 HZ1 LYS A 240 57.767 50.242 2.390 1.00 0.00 0.275 HD ATOM 6688 HZ2 LYS A 240 57.589 51.721 1.602 1.00 0.00 0.275 HD ATOM 6689 HZ3 LYS A 240 57.862 50.472 0.723 1.00 0.00 0.275 HD ATOM 6690 N PHE A 241 50.979 47.893 -1.564 1.00 33.60 -0.337 N ATOM 6691 HN PHE A 241 50.957 47.498 -0.624 1.00 0.00 0.164 HD ATOM 6692 CA PHE A 241 50.696 46.997 -2.680 1.00 33.86 0.164 C ATOM 6693 C PHE A 241 49.527 47.368 -3.576 1.00 36.23 0.251 C ATOM 6694 O PHE A 241 48.364 47.560 -3.196 1.00 40.11 -0.271 OA ATOM 6695 CB PHE A 241 50.475 45.566 -2.157 1.00 32.19 0.058 C ATOM 6696 CG PHE A 241 50.780 44.484 -3.171 1.00 31.91 -0.020 A ATOM 6697 CD1 PHE A 241 49.811 44.030 -4.097 1.00 32.64 -0.004 A ATOM 6698 CD2 PHE A 241 52.042 43.880 -3.177 1.00 29.60 -0.004 A ATOM 6699 CE1 PHE A 241 50.104 43.007 -4.998 1.00 29.57 0.000 A ATOM 6700 CE2 PHE A 241 52.324 42.857 -4.084 1.00 30.09 0.000 A ATOM 6701 CZ PHE A 241 51.365 42.420 -4.990 1.00 29.10 0.000 A ATOM 6702 N GLN A 242 49.935 47.467 -4.827 1.00 40.38 -0.338 N ATOM 6703 HN GLN A 242 50.921 47.301 -5.028 1.00 0.00 0.164 HD ATOM 6704 CA GLN A 242 49.054 47.800 -5.934 1.00 41.28 0.160 C ATOM 6705 C GLN A 242 48.937 46.566 -6.781 1.00 35.55 0.251 C ATOM 6706 O GLN A 242 49.900 45.826 -6.984 1.00 35.64 -0.271 OA ATOM 6707 CB GLN A 242 49.631 48.910 -6.786 1.00 45.02 0.042 C ATOM 6708 CG GLN A 242 49.811 50.228 -6.067 1.00 49.03 0.090 C ATOM 6709 CD GLN A 242 50.794 51.127 -6.790 1.00 52.88 0.227 C ATOM 6710 OE1 GLN A 242 51.350 50.799 -7.846 1.00 55.49 -0.273 OA ATOM 6711 NE2 GLN A 242 51.076 52.265 -6.176 1.00 55.63 -0.369 N ATOM 6712 1HE2 GLN A 242 51.738 52.870 -6.663 1.00 0.00 0.159 HD ATOM 6713 2HE2 GLN A 242 50.618 52.535 -5.306 1.00 0.00 0.159 HD ATOM 6714 N ASP A 243 47.713 46.391 -7.192 1.00 32.03 -0.337 N ATOM 6715 HN ASP A 243 47.004 47.054 -6.879 1.00 0.00 0.164 HD ATOM 6716 CA ASP A 243 47.300 45.318 -8.062 1.00 32.63 0.170 C ATOM 6717 C ASP A 243 47.626 45.751 -9.509 1.00 36.24 0.251 C ATOM 6718 O ASP A 243 48.069 46.894 -9.729 1.00 32.84 -0.271 OA ATOM 6719 CB ASP A 243 45.809 45.123 -7.800 1.00 34.10 0.129 C ATOM 6720 CG ASP A 243 45.200 43.840 -8.318 1.00 35.81 0.188 C ATOM 6721 OD1 ASP A 243 45.859 42.772 -8.270 1.00 37.86 -0.647 OA ATOM 6722 OD2 ASP A 243 44.038 43.908 -8.758 1.00 36.13 -0.647 OA ATOM 6723 N ALA A 244 47.381 44.818 -10.455 1.00 35.31 -0.338 N ATOM 6724 HN ALA A 244 46.971 43.938 -10.141 1.00 0.00 0.164 HD ATOM 6725 CA ALA A 244 47.649 44.951 -11.893 1.00 33.91 0.159 C ATOM 6726 C ALA A 244 47.037 46.170 -12.595 1.00 33.14 0.251 C ATOM 6727 O ALA A 244 47.525 46.627 -13.625 1.00 34.67 -0.271 OA ATOM 6728 CB ALA A 244 47.169 43.678 -12.580 1.00 32.78 0.034 C ATOM 6729 N ASP A 245 45.981 46.728 -12.038 1.00 32.32 -0.337 N ATOM 6730 HN ASP A 245 45.613 46.333 -11.173 1.00 0.00 0.164 HD ATOM 6731 CA ASP A 245 45.326 47.883 -12.613 1.00 32.01 0.170 C ATOM 6732 C ASP A 245 45.891 49.196 -12.082 1.00 32.96 0.252 C ATOM 6733 O ASP A 245 45.274 50.232 -12.319 1.00 40.45 -0.271 OA ATOM 6734 CB ASP A 245 43.832 47.778 -12.311 1.00 35.04 0.129 C ATOM 6735 CG ASP A 245 43.379 47.801 -10.851 1.00 39.22 0.188 C ATOM 6736 OD1 ASP A 245 44.209 47.735 -9.908 1.00 39.52 -0.647 OA ATOM 6737 OD2 ASP A 245 42.147 47.888 -10.652 1.00 42.63 -0.647 OA ATOM 6738 N GLY A 246 46.974 49.180 -11.309 1.00 32.34 -0.336 N ATOM 6739 HN GLY A 246 47.443 48.290 -11.139 1.00 0.00 0.164 HD ATOM 6740 CA GLY A 246 47.515 50.385 -10.696 1.00 31.07 0.189 C ATOM 6741 C GLY A 246 46.937 50.691 -9.320 1.00 29.39 0.253 C ATOM 6742 O GLY A 246 47.624 51.275 -8.485 1.00 30.70 -0.270 OA ATOM 6743 N LYS A 247 45.696 50.322 -9.030 1.00 29.33 -0.337 N ATOM 6744 HN LYS A 247 45.156 49.814 -9.731 1.00 0.00 0.164 HD ATOM 6745 CA LYS A 247 45.077 50.619 -7.739 1.00 32.51 0.159 C ATOM 6746 C LYS A 247 45.488 49.681 -6.602 1.00 31.50 0.251 C ATOM 6747 O LYS A 247 45.968 48.574 -6.836 1.00 32.16 -0.271 OA ATOM 6748 CB LYS A 247 43.555 50.609 -7.940 1.00 36.64 0.032 C ATOM 6749 CG LYS A 247 43.071 51.751 -8.850 1.00 42.11 0.004 C ATOM 6750 CD LYS A 247 41.545 51.903 -8.893 1.00 46.72 0.032 C ATOM 6751 CE LYS A 247 40.871 51.100 -9.990 1.00 45.35 0.206 C ATOM 6752 NZ LYS A 247 41.269 51.642 -11.318 1.00 46.99 -0.064 N ATOM 6753 HZ1 LYS A 247 40.816 51.102 -12.055 1.00 0.00 0.275 HD ATOM 6754 HZ2 LYS A 247 42.282 51.676 -11.432 1.00 0.00 0.275 HD ATOM 6755 HZ3 LYS A 247 41.079 52.641 -11.399 1.00 0.00 0.275 HD ATOM 6756 N HIS A 248 45.329 50.110 -5.361 1.00 31.84 -0.337 N ATOM 6757 HN HIS A 248 44.938 51.042 -5.223 1.00 0.00 0.164 HD ATOM 6758 CA HIS A 248 45.679 49.331 -4.177 1.00 30.04 0.165 C ATOM 6759 C HIS A 248 44.824 48.082 -4.000 1.00 29.38 0.251 C ATOM 6760 O HIS A 248 43.601 48.148 -4.048 1.00 30.44 -0.271 OA ATOM 6761 CB HIS A 248 45.543 50.217 -2.951 1.00 29.69 0.077 C ATOM 6762 CG HIS A 248 46.705 51.143 -2.741 1.00 30.50 0.054 A ATOM 6763 ND1 HIS A 248 46.622 52.522 -2.659 1.00 32.14 -0.340 N ATOM 6764 HD1 HIS A 248 45.756 53.054 -2.750 1.00 0.00 0.167 HD ATOM 6765 CD2 HIS A 248 48.015 50.854 -2.566 1.00 28.19 0.086 A ATOM 6766 CE1 HIS A 248 47.807 53.059 -2.448 1.00 30.28 0.151 A ATOM 6767 NE2 HIS A 248 48.659 52.049 -2.391 1.00 32.53 -0.336 N ATOM 6768 HE2 HIS A 248 49.662 52.148 -2.237 1.00 0.00 0.168 HD ATOM 6769 N LEU A 249 45.465 46.950 -3.760 1.00 29.38 -0.338 N ATOM 6770 HN LEU A 249 46.479 46.978 -3.657 1.00 0.00 0.164 HD ATOM 6771 CA LEU A 249 44.787 45.661 -3.636 1.00 25.77 0.159 C ATOM 6772 C LEU A 249 43.995 45.462 -2.331 1.00 26.44 0.251 C ATOM 6773 O LEU A 249 42.885 44.927 -2.379 1.00 28.01 -0.271 OA ATOM 6774 CB LEU A 249 45.858 44.568 -3.808 1.00 23.88 0.032 C ATOM 6775 CG LEU A 249 45.424 43.108 -3.706 1.00 25.24 0.002 C ATOM 6776 CD1 LEU A 249 44.501 42.762 -4.863 1.00 24.11 0.000 C ATOM 6777 CD2 LEU A 249 46.654 42.225 -3.699 1.00 23.53 0.000 C ATOM 6778 N LEU A 250 44.489 45.909 -1.172 1.00 26.38 -0.338 N ATOM 6779 HN LEU A 250 45.351 46.454 -1.192 1.00 0.00 0.164 HD ATOM 6780 CA LEU A 250 43.856 45.656 0.125 1.00 22.77 0.160 C ATOM 6781 C LEU A 250 42.378 46.032 0.213 1.00 25.79 0.254 C ATOM 6782 O LEU A 250 41.606 45.140 0.592 1.00 23.74 -0.270 OA ATOM 6783 CB LEU A 250 44.630 46.383 1.249 1.00 22.17 0.032 C ATOM 6784 CG LEU A 250 44.146 46.298 2.713 1.00 21.27 0.002 C ATOM 6785 CD1 LEU A 250 43.988 44.844 3.157 1.00 17.34 0.000 C ATOM 6786 CD2 LEU A 250 45.150 47.042 3.576 1.00 17.96 0.000 C ATOM 6787 N PRO A 251 41.908 47.246 -0.167 1.00 25.83 -0.312 N ATOM 6788 CA PRO A 251 40.471 47.599 -0.091 1.00 26.30 0.163 C ATOM 6789 C PRO A 251 39.525 46.783 -1.003 1.00 26.63 0.251 C ATOM 6790 O PRO A 251 38.291 46.909 -0.974 1.00 32.17 -0.271 OA ATOM 6791 CB PRO A 251 40.491 49.105 -0.371 1.00 23.89 0.034 C ATOM 6792 CG PRO A 251 41.587 49.173 -1.367 1.00 26.34 0.027 C ATOM 6793 CD PRO A 251 42.671 48.401 -0.677 1.00 23.67 0.105 C ATOM 6794 N LYS A 252 40.134 45.972 -1.847 1.00 24.22 -0.338 N ATOM 6795 HN LYS A 252 41.153 45.980 -1.887 1.00 0.00 0.164 HD ATOM 6796 CA LYS A 252 39.414 45.078 -2.712 1.00 24.31 0.159 C ATOM 6797 C LYS A 252 39.207 43.743 -2.031 1.00 25.63 0.251 C ATOM 6798 O LYS A 252 38.304 43.037 -2.500 1.00 27.21 -0.271 OA ATOM 6799 CB LYS A 252 40.163 44.787 -3.995 1.00 26.12 0.032 C ATOM 6800 CG LYS A 252 40.531 45.965 -4.842 1.00 26.38 0.004 C ATOM 6801 CD LYS A 252 41.160 45.458 -6.107 1.00 24.44 0.032 C ATOM 6802 CE LYS A 252 41.486 46.645 -6.993 1.00 27.97 0.206 C ATOM 6803 NZ LYS A 252 42.156 46.195 -8.230 1.00 30.64 -0.064 N ATOM 6804 HZ1 LYS A 252 42.375 46.993 -8.826 1.00 0.00 0.275 HD ATOM 6805 HZ2 LYS A 252 41.608 45.491 -8.724 1.00 0.00 0.275 HD ATOM 6806 HZ3 LYS A 252 42.982 45.631 -8.031 1.00 0.00 0.275 HD ATOM 6807 N ILE A 253 39.984 43.301 -1.044 1.00 24.53 -0.338 N ATOM 6808 HN ILE A 253 40.712 43.890 -0.640 1.00 0.00 0.164 HD ATOM 6809 CA ILE A 253 39.757 41.945 -0.563 1.00 26.24 0.159 C ATOM 6810 C ILE A 253 38.721 41.933 0.558 1.00 26.97 0.251 C ATOM 6811 O ILE A 253 38.551 42.895 1.316 1.00 30.06 -0.271 OA ATOM 6812 CB ILE A 253 41.138 41.198 -0.130 1.00 29.65 0.029 C ATOM 6813 CG1 ILE A 253 41.242 41.025 1.358 1.00 28.98 0.002 C ATOM 6814 CG2 ILE A 253 42.372 41.964 -0.645 1.00 29.10 0.002 C ATOM 6815 CD1 ILE A 253 42.467 40.233 1.726 1.00 36.06 0.000 C ATOM 6816 N ARG A 254 38.000 40.827 0.583 1.00 25.54 -0.338 N ATOM 6817 HN ARG A 254 38.244 40.085 -0.073 1.00 0.00 0.164 HD ATOM 6818 CA ARG A 254 36.879 40.595 1.484 1.00 20.49 0.159 C ATOM 6819 C ARG A 254 37.271 40.474 2.952 1.00 21.10 0.251 C ATOM 6820 O ARG A 254 38.114 39.686 3.379 1.00 24.29 -0.271 OA ATOM 6821 CB ARG A 254 36.171 39.346 1.023 1.00 16.83 0.034 C ATOM 6822 CG ARG A 254 34.889 38.961 1.711 1.00 17.54 0.027 C ATOM 6823 CD ARG A 254 34.216 37.976 0.779 1.00 23.25 0.116 C ATOM 6824 NE ARG A 254 32.781 37.877 1.008 1.00 23.77 -0.212 N ATOM 6825 HE ARG A 254 32.171 38.492 0.469 1.00 0.00 0.178 HD ATOM 6826 CZ ARG A 254 32.210 37.042 1.870 1.00 24.44 0.666 C ATOM 6827 NH1 ARG A 254 32.938 36.201 2.611 1.00 25.93 -0.235 N ATOM 6828 1HH1 ARG A 254 33.951 36.167 2.497 1.00 0.00 0.174 HD ATOM 6829 2HH1 ARG A 254 32.500 35.560 3.273 1.00 0.00 0.174 HD ATOM 6830 NH2 ARG A 254 30.888 37.086 2.019 1.00 24.10 -0.235 N ATOM 6831 1HH2 ARG A 254 30.332 37.728 1.453 1.00 0.00 0.174 HD ATOM 6832 2HH2 ARG A 254 30.450 36.445 2.681 1.00 0.00 0.174 HD ATOM 6833 N ASP A 255 36.543 41.231 3.739 1.00 20.61 -0.337 N ATOM 6834 HN ASP A 255 35.782 41.773 3.330 1.00 0.00 0.164 HD ATOM 6835 CA ASP A 255 36.777 41.328 5.169 1.00 20.04 0.170 C ATOM 6836 C ASP A 255 36.143 40.207 6.002 1.00 21.34 0.252 C ATOM 6837 O ASP A 255 35.451 40.464 6.991 1.00 21.68 -0.271 OA ATOM 6838 CB ASP A 255 36.291 42.740 5.601 1.00 20.81 0.129 C ATOM 6839 CG ASP A 255 34.808 43.029 5.403 1.00 21.64 0.188 C ATOM 6840 OD1 ASP A 255 34.270 42.806 4.293 1.00 23.85 -0.647 OA ATOM 6841 OD2 ASP A 255 34.169 43.456 6.378 1.00 19.43 -0.647 OA ATOM 6842 N SER A 256 36.367 38.951 5.653 1.00 21.53 -0.336 N ATOM 6843 HN SER A 256 36.923 38.754 4.821 1.00 0.00 0.164 HD ATOM 6844 CA SER A 256 35.833 37.839 6.438 1.00 19.44 0.189 C ATOM 6845 C SER A 256 37.103 37.074 6.780 1.00 14.59 0.253 C ATOM 6846 O SER A 256 37.678 36.481 5.882 1.00 21.22 -0.270 OA ATOM 6847 CB SER A 256 34.825 37.097 5.530 1.00 18.11 0.169 C ATOM 6848 OG SER A 256 34.403 35.833 6.026 1.00 28.13 -0.380 OA ATOM 6849 HG SER A 256 33.784 35.377 5.468 1.00 0.00 0.211 HD ATOM 6850 N ALA A 257 37.615 37.132 7.994 1.00 15.88 -0.337 N ATOM 6851 HN ALA A 257 37.114 37.668 8.703 1.00 0.00 0.164 HD ATOM 6852 CA ALA A 257 38.859 36.472 8.380 1.00 19.80 0.159 C ATOM 6853 C ALA A 257 38.679 35.003 8.754 1.00 21.55 0.251 C ATOM 6854 O ALA A 257 37.720 34.627 9.435 1.00 25.00 -0.271 OA ATOM 6855 CB ALA A 257 39.457 37.229 9.540 1.00 18.61 0.034 C ATOM 6856 N GLY A 258 39.605 34.184 8.290 1.00 22.50 -0.336 N ATOM 6857 HN GLY A 258 40.348 34.566 7.706 1.00 0.00 0.164 HD ATOM 6858 CA GLY A 258 39.607 32.764 8.578 1.00 22.15 0.189 C ATOM 6859 C GLY A 258 40.268 32.446 9.917 1.00 23.50 0.253 C ATOM 6860 O GLY A 258 40.847 33.309 10.593 1.00 20.61 -0.270 OA ATOM 6861 N GLN A 259 40.205 31.170 10.261 1.00 23.05 -0.337 N ATOM 6862 HN GLN A 259 39.773 30.517 9.607 1.00 0.00 0.164 HD ATOM 6863 CA GLN A 259 40.715 30.644 11.514 1.00 27.34 0.160 C ATOM 6864 C GLN A 259 40.909 29.155 11.349 1.00 30.60 0.251 C ATOM 6865 O GLN A 259 40.040 28.517 10.742 1.00 28.26 -0.271 OA ATOM 6866 CB GLN A 259 39.762 30.757 12.649 1.00 25.12 0.042 C ATOM 6867 CG GLN A 259 39.608 32.081 13.283 1.00 31.70 0.090 C ATOM 6868 CD GLN A 259 38.756 31.903 14.509 1.00 31.42 0.227 C ATOM 6869 OE1 GLN A 259 39.155 31.180 15.428 1.00 32.74 -0.273 OA ATOM 6870 NE2 GLN A 259 37.599 32.532 14.538 1.00 26.71 -0.369 N ATOM 6871 1HE2 GLN A 259 37.021 32.411 15.370 1.00 0.00 0.159 HD ATOM 6872 2HE2 GLN A 259 37.270 33.129 13.779 1.00 0.00 0.159 HD ATOM 6873 N LYS A 260 41.989 28.623 11.909 1.00 34.54 -0.338 N ATOM 6874 HN LYS A 260 42.670 29.235 12.359 1.00 0.00 0.164 HD ATOM 6875 CA LYS A 260 42.221 27.195 11.895 1.00 35.19 0.159 C ATOM 6876 C LYS A 260 42.388 26.650 13.323 1.00 36.91 0.251 C ATOM 6877 O LYS A 260 43.267 25.830 13.617 1.00 39.52 -0.271 OA ATOM 6878 CB LYS A 260 43.438 26.942 10.984 1.00 36.28 0.032 C ATOM 6879 CG LYS A 260 43.011 26.918 9.512 1.00 39.41 0.004 C ATOM 6880 CD LYS A 260 44.007 26.314 8.523 1.00 46.05 0.032 C ATOM 6881 CE LYS A 260 43.217 25.504 7.471 1.00 50.79 0.206 C ATOM 6882 NZ LYS A 260 44.025 25.080 6.285 1.00 52.02 -0.064 N ATOM 6883 HZ1 LYS A 260 43.503 24.545 5.590 1.00 0.00 0.275 HD ATOM 6884 HZ2 LYS A 260 44.852 24.564 6.584 1.00 0.00 0.275 HD ATOM 6885 HZ3 LYS A 260 44.471 25.888 5.851 1.00 0.00 0.275 HD ATOM 6886 N GLY A 261 41.531 27.127 14.230 1.00 32.54 -0.336 N ATOM 6887 HN GLY A 261 40.906 27.887 13.960 1.00 0.00 0.164 HD ATOM 6888 CA GLY A 261 41.451 26.610 15.584 1.00 34.00 0.189 C ATOM 6889 C GLY A 261 42.509 26.998 16.602 1.00 36.70 0.253 C ATOM 6890 O GLY A 261 42.138 27.163 17.774 1.00 40.47 -0.270 OA ATOM 6891 N THR A 262 43.792 27.136 16.257 1.00 35.32 -0.336 N ATOM 6892 HN THR A 262 44.058 27.044 15.277 1.00 0.00 0.164 HD ATOM 6893 CA THR A 262 44.826 27.417 17.257 1.00 37.87 0.186 C ATOM 6894 C THR A 262 44.574 28.656 18.129 1.00 36.15 0.253 C ATOM 6895 O THR A 262 44.859 28.601 19.326 1.00 36.72 -0.270 OA ATOM 6896 CB THR A 262 46.208 27.558 16.571 1.00 38.02 0.140 C ATOM 6897 OG1 THR A 262 46.077 28.281 15.330 1.00 44.11 -0.382 OA ATOM 6898 HG1 THR A 262 46.924 28.367 14.909 1.00 0.00 0.210 HD ATOM 6899 CG2 THR A 262 46.811 26.182 16.379 1.00 34.51 0.034 C ATOM 6900 N GLY A 263 43.992 29.723 17.584 1.00 34.30 -0.336 N ATOM 6901 HN GLY A 263 43.768 29.703 16.589 1.00 0.00 0.164 HD ATOM 6902 CA GLY A 263 43.664 30.913 18.349 1.00 27.54 0.189 C ATOM 6903 C GLY A 263 42.503 30.705 19.313 1.00 26.98 0.253 C ATOM 6904 O GLY A 263 42.537 31.207 20.446 1.00 32.20 -0.270 OA ATOM 6905 N LYS A 264 41.470 29.972 18.929 1.00 23.59 -0.337 N ATOM 6906 HN LYS A 264 41.472 29.543 18.004 1.00 0.00 0.164 HD ATOM 6907 CA LYS A 264 40.336 29.773 19.810 1.00 22.05 0.159 C ATOM 6908 C LYS A 264 40.748 28.819 20.916 1.00 21.74 0.251 C ATOM 6909 O LYS A 264 40.327 29.028 22.050 1.00 17.35 -0.271 OA ATOM 6910 CB LYS A 264 39.115 29.209 19.043 1.00 27.92 0.032 C ATOM 6911 CG LYS A 264 38.908 27.729 18.771 1.00 30.18 0.004 C ATOM 6912 CD LYS A 264 37.709 27.578 17.837 1.00 35.44 0.032 C ATOM 6913 CE LYS A 264 37.545 26.127 17.372 1.00 38.76 0.206 C ATOM 6914 NZ LYS A 264 36.557 25.976 16.258 1.00 43.40 -0.064 N ATOM 6915 HZ1 LYS A 264 36.448 25.010 15.949 1.00 0.00 0.275 HD ATOM 6916 HZ2 LYS A 264 36.796 26.584 15.475 1.00 0.00 0.275 HD ATOM 6917 HZ3 LYS A 264 35.656 26.380 16.514 1.00 0.00 0.275 HD ATOM 6918 N TRP A 265 41.579 27.816 20.653 1.00 23.94 -0.337 N ATOM 6919 HN TRP A 265 41.896 27.674 19.694 1.00 0.00 0.164 HD ATOM 6920 CA TRP A 265 42.052 26.910 21.698 1.00 25.49 0.164 C ATOM 6921 C TRP A 265 42.749 27.688 22.827 1.00 24.59 0.251 C ATOM 6922 O TRP A 265 42.500 27.377 24.004 1.00 25.09 -0.271 OA ATOM 6923 CB TRP A 265 43.028 25.871 21.130 1.00 28.15 0.060 C ATOM 6924 CG TRP A 265 42.481 24.920 20.104 1.00 33.61 -0.001 A ATOM 6925 CD1 TRP A 265 41.166 24.640 19.849 1.00 33.42 0.068 A ATOM 6926 CD2 TRP A 265 43.264 24.192 19.118 1.00 36.07 0.013 A ATOM 6927 NE1 TRP A 265 41.084 23.803 18.766 1.00 33.66 -0.352 N ATOM 6928 HE1 TRP A 265 40.210 23.450 18.376 1.00 0.00 0.166 HD ATOM 6929 CE2 TRP A 265 42.334 23.501 18.272 1.00 37.17 0.056 A ATOM 6930 CE3 TRP A 265 44.664 24.051 18.836 1.00 38.81 0.001 C ATOM 6931 CZ2 TRP A 265 42.760 22.676 17.181 1.00 40.21 0.017 A ATOM 6932 CZ3 TRP A 265 45.074 23.239 17.764 1.00 38.35 0.000 A ATOM 6933 CH2 TRP A 265 44.124 22.563 16.946 1.00 38.79 0.002 A ATOM 6934 N THR A 266 43.537 28.718 22.532 1.00 20.81 -0.336 N ATOM 6935 HN THR A 266 43.704 28.947 21.552 1.00 0.00 0.164 HD ATOM 6936 CA THR A 266 44.172 29.533 23.570 1.00 24.09 0.186 C ATOM 6937 C THR A 266 43.104 30.164 24.483 1.00 24.67 0.253 C ATOM 6938 O THR A 266 43.131 30.044 25.725 1.00 27.01 -0.270 OA ATOM 6939 CB THR A 266 45.031 30.634 22.897 1.00 21.16 0.140 C ATOM 6940 OG1 THR A 266 45.834 30.050 21.860 1.00 22.15 -0.382 OA ATOM 6941 HG1 THR A 266 45.256 29.642 21.226 1.00 0.00 0.210 HD ATOM 6942 CG2 THR A 266 45.956 31.286 23.911 1.00 18.76 0.034 C ATOM 6943 N ALA A 267 42.112 30.742 23.807 1.00 24.27 -0.337 N ATOM 6944 HN ALA A 267 42.123 30.717 22.787 1.00 0.00 0.164 HD ATOM 6945 CA ALA A 267 41.019 31.405 24.486 1.00 23.49 0.159 C ATOM 6946 C ALA A 267 40.278 30.375 25.339 1.00 21.84 0.251 C ATOM 6947 O ALA A 267 40.083 30.646 26.527 1.00 26.85 -0.271 OA ATOM 6948 CB ALA A 267 40.133 32.047 23.423 1.00 19.46 0.034 C ATOM 6949 N ILE A 268 39.981 29.180 24.823 1.00 19.79 -0.338 N ATOM 6950 HN ILE A 268 40.274 28.973 23.868 1.00 0.00 0.164 HD ATOM 6951 CA ILE A 268 39.249 28.151 25.574 1.00 20.26 0.159 C ATOM 6952 C ILE A 268 40.097 27.705 26.772 1.00 21.84 0.251 C ATOM 6953 O ILE A 268 39.556 27.627 27.877 1.00 22.65 -0.271 OA ATOM 6954 CB ILE A 268 38.888 26.934 24.639 1.00 16.21 0.029 C ATOM 6955 CG1 ILE A 268 37.859 27.399 23.584 1.00 13.43 0.002 C ATOM 6956 CG2 ILE A 268 38.293 25.775 25.445 1.00 12.53 0.002 C ATOM 6957 CD1 ILE A 268 37.545 26.413 22.451 1.00 9.63 0.000 C ATOM 6958 N SER A 269 41.401 27.516 26.612 1.00 23.29 -0.336 N ATOM 6959 HN SER A 269 41.806 27.654 25.686 1.00 0.00 0.164 HD ATOM 6960 CA SER A 269 42.277 27.119 27.707 1.00 25.36 0.189 C ATOM 6961 C SER A 269 42.253 28.141 28.829 1.00 24.99 0.253 C ATOM 6962 O SER A 269 42.210 27.733 29.991 1.00 27.14 -0.270 OA ATOM 6963 CB SER A 269 43.690 26.989 27.220 1.00 27.48 0.169 C ATOM 6964 OG SER A 269 43.670 26.024 26.195 1.00 38.24 -0.380 OA ATOM 6965 HG SER A 269 44.565 25.942 25.887 1.00 0.00 0.211 HD ATOM 6966 N ALA A 270 42.228 29.431 28.492 1.00 20.74 -0.337 N ATOM 6967 HN ALA A 270 42.228 29.683 27.504 1.00 0.00 0.164 HD ATOM 6968 CA ALA A 270 42.201 30.492 29.490 1.00 21.65 0.159 C ATOM 6969 C ALA A 270 40.876 30.447 30.257 1.00 20.59 0.251 C ATOM 6970 O ALA A 270 40.873 30.565 31.491 1.00 15.26 -0.271 OA ATOM 6971 CB ALA A 270 42.375 31.835 28.799 1.00 24.23 0.034 C ATOM 6972 N LEU A 271 39.776 30.200 29.546 1.00 20.86 -0.338 N ATOM 6973 HN LEU A 271 39.847 30.124 28.531 1.00 0.00 0.164 HD ATOM 6974 CA LEU A 271 38.472 30.036 30.181 1.00 20.65 0.159 C ATOM 6975 C LEU A 271 38.483 28.817 31.111 1.00 22.71 0.251 C ATOM 6976 O LEU A 271 38.146 28.960 32.290 1.00 26.96 -0.271 OA ATOM 6977 CB LEU A 271 37.358 29.857 29.137 1.00 16.29 0.032 C ATOM 6978 CG LEU A 271 36.456 31.052 28.703 1.00 18.27 0.002 C ATOM 6979 CD1 LEU A 271 36.607 32.251 29.608 1.00 12.44 0.000 C ATOM 6980 CD2 LEU A 271 36.841 31.468 27.309 1.00 16.84 0.000 C ATOM 6981 N GLU A 272 38.961 27.669 30.647 1.00 21.97 -0.338 N ATOM 6982 HN GLU A 272 39.289 27.635 29.682 1.00 0.00 0.164 HD ATOM 6983 CA GLU A 272 39.040 26.457 31.448 1.00 25.68 0.160 C ATOM 6984 C GLU A 272 39.916 26.551 32.696 1.00 28.00 0.251 C ATOM 6985 O GLU A 272 39.653 25.865 33.687 1.00 28.06 -0.271 OA ATOM 6986 CB GLU A 272 39.584 25.307 30.643 1.00 29.16 0.043 C ATOM 6987 CG GLU A 272 38.743 24.789 29.510 1.00 34.63 0.100 C ATOM 6988 CD GLU A 272 39.422 23.586 28.894 1.00 38.36 0.185 C ATOM 6989 OE1 GLU A 272 40.406 23.773 28.143 1.00 42.60 -0.647 OA ATOM 6990 OE2 GLU A 272 38.990 22.449 29.184 1.00 42.76 -0.647 OA ATOM 6991 N TYR A 273 40.986 27.340 32.630 1.00 28.92 -0.337 N ATOM 6992 HN TYR A 273 41.172 27.861 31.773 1.00 0.00 0.164 HD ATOM 6993 CA TYR A 273 41.894 27.473 33.756 1.00 26.95 0.164 C ATOM 6994 C TYR A 273 41.812 28.810 34.468 1.00 21.76 0.251 C ATOM 6995 O TYR A 273 42.678 29.109 35.290 1.00 29.29 -0.271 OA ATOM 6996 CB TYR A 273 43.330 27.178 33.256 1.00 27.77 0.058 C ATOM 6997 CG TYR A 273 43.475 25.750 32.747 1.00 31.45 -0.020 A ATOM 6998 CD1 TYR A 273 42.860 24.666 33.414 1.00 31.98 -0.002 A ATOM 6999 CD2 TYR A 273 44.073 25.508 31.494 1.00 35.78 -0.002 A ATOM 7000 CE1 TYR A 273 42.832 23.392 32.848 1.00 35.47 0.024 A ATOM 7001 CE2 TYR A 273 44.049 24.231 30.920 1.00 36.39 0.024 A ATOM 7002 CZ TYR A 273 43.425 23.180 31.602 1.00 36.23 0.089 A ATOM 7003 OH TYR A 273 43.375 21.918 31.034 1.00 42.38 -0.359 OA ATOM 7004 HH TYR A 273 43.779 21.774 30.186 1.00 0.00 0.217 HD ATOM 7005 N GLY A 274 40.828 29.623 34.117 1.00 18.13 -0.336 N ATOM 7006 HN GLY A 274 40.250 29.385 33.311 1.00 0.00 0.164 HD ATOM 7007 CA GLY A 274 40.550 30.844 34.849 1.00 14.07 0.189 C ATOM 7008 C GLY A 274 41.609 31.904 34.796 1.00 16.76 0.253 C ATOM 7009 O GLY A 274 42.002 32.507 35.797 1.00 22.28 -0.270 OA ATOM 7010 N VAL A 275 42.034 32.204 33.595 1.00 18.52 -0.337 N ATOM 7011 HN VAL A 275 41.608 31.755 32.784 1.00 0.00 0.164 HD ATOM 7012 CA VAL A 275 43.111 33.174 33.400 1.00 17.40 0.160 C ATOM 7013 C VAL A 275 42.496 34.291 32.562 1.00 14.13 0.254 C ATOM 7014 O VAL A 275 42.003 33.973 31.481 1.00 13.99 -0.270 OA ATOM 7015 CB VAL A 275 44.284 32.536 32.631 1.00 16.78 0.029 C ATOM 7016 CG1 VAL A 275 45.483 33.436 32.784 1.00 17.56 0.002 C ATOM 7017 CG2 VAL A 275 44.563 31.132 33.107 1.00 11.23 0.002 C ATOM 7018 N PRO A 276 42.476 35.583 32.945 1.00 17.39 -0.312 N ATOM 7019 CA PRO A 276 41.824 36.656 32.163 1.00 11.74 0.163 C ATOM 7020 C PRO A 276 42.581 37.014 30.883 1.00 12.08 0.251 C ATOM 7021 O PRO A 276 43.157 38.101 30.817 1.00 20.04 -0.271 OA ATOM 7022 CB PRO A 276 41.712 37.791 33.172 1.00 5.80 0.034 C ATOM 7023 CG PRO A 276 42.992 37.624 33.919 1.00 10.59 0.027 C ATOM 7024 CD PRO A 276 43.043 36.148 34.192 1.00 17.04 0.105 C ATOM 7025 N VAL A 277 42.631 36.157 29.864 1.00 11.53 -0.338 N ATOM 7026 HN VAL A 277 42.130 35.273 29.957 1.00 0.00 0.164 HD ATOM 7027 CA VAL A 277 43.368 36.408 28.608 1.00 10.57 0.159 C ATOM 7028 C VAL A 277 42.365 37.086 27.671 1.00 14.01 0.251 C ATOM 7029 O VAL A 277 41.923 36.517 26.665 1.00 19.94 -0.271 OA ATOM 7030 CB VAL A 277 43.890 35.047 28.049 1.00 11.41 0.029 C ATOM 7031 CG1 VAL A 277 44.696 35.179 26.762 1.00 9.86 0.002 C ATOM 7032 CG2 VAL A 277 44.833 34.470 29.087 1.00 14.68 0.002 C ATOM 7033 N THR A 278 42.035 38.325 27.984 1.00 14.06 -0.336 N ATOM 7034 HN THR A 278 42.561 38.814 28.709 1.00 0.00 0.164 HD ATOM 7035 CA THR A 278 40.944 39.003 27.321 1.00 15.29 0.186 C ATOM 7036 C THR A 278 41.230 39.418 25.887 1.00 17.17 0.253 C ATOM 7037 O THR A 278 40.336 39.270 25.034 1.00 19.85 -0.270 OA ATOM 7038 CB THR A 278 40.533 40.244 28.142 1.00 16.66 0.140 C ATOM 7039 OG1 THR A 278 41.595 41.211 28.129 1.00 16.34 -0.382 OA ATOM 7040 HG1 THR A 278 41.342 41.975 28.634 1.00 0.00 0.210 HD ATOM 7041 CG2 THR A 278 40.275 39.853 29.598 1.00 12.56 0.034 C ATOM 7042 N LEU A 279 42.437 39.897 25.587 1.00 15.72 -0.337 N ATOM 7043 HN LEU A 279 43.184 39.885 26.282 1.00 0.00 0.164 HD ATOM 7044 CA LEU A 279 42.679 40.440 24.249 1.00 15.74 0.159 C ATOM 7045 C LEU A 279 42.615 39.347 23.198 1.00 13.89 0.251 C ATOM 7046 O LEU A 279 41.913 39.547 22.213 1.00 16.92 -0.271 OA ATOM 7047 CB LEU A 279 44.035 41.154 24.204 1.00 12.74 0.032 C ATOM 7048 CG LEU A 279 44.149 42.184 23.080 1.00 10.95 0.002 C ATOM 7049 CD1 LEU A 279 44.796 43.468 23.581 1.00 8.13 0.000 C ATOM 7050 CD2 LEU A 279 44.922 41.545 21.943 1.00 9.48 0.000 C ATOM 7051 N ILE A 280 43.211 38.179 23.415 1.00 14.73 -0.338 N ATOM 7052 HN ILE A 280 43.756 38.059 24.269 1.00 0.00 0.164 HD ATOM 7053 CA ILE A 280 43.118 37.053 22.476 1.00 17.49 0.159 C ATOM 7054 C ILE A 280 41.653 36.642 22.385 1.00 17.04 0.251 C ATOM 7055 O ILE A 280 41.190 36.383 21.269 1.00 18.78 -0.271 OA ATOM 7056 CB ILE A 280 43.976 35.842 22.951 1.00 21.62 0.029 C ATOM 7057 CG1 ILE A 280 45.437 36.314 22.847 1.00 19.65 0.002 C ATOM 7058 CG2 ILE A 280 43.757 34.556 22.120 1.00 13.34 0.002 C ATOM 7059 CD1 ILE A 280 46.442 35.377 23.497 1.00 29.69 0.000 C ATOM 7060 N GLY A 281 40.934 36.692 23.513 1.00 10.51 -0.336 N ATOM 7061 HN GLY A 281 41.399 36.909 24.395 1.00 0.00 0.164 HD ATOM 7062 CA GLY A 281 39.508 36.444 23.503 1.00 16.87 0.189 C ATOM 7063 C GLY A 281 38.799 37.305 22.461 1.00 18.04 0.253 C ATOM 7064 O GLY A 281 38.187 36.816 21.496 1.00 17.26 -0.270 OA ATOM 7065 N GLU A 282 39.024 38.606 22.597 1.00 17.76 -0.337 N ATOM 7066 HN GLU A 282 39.617 38.928 23.362 1.00 0.00 0.164 HD ATOM 7067 CA GLU A 282 38.450 39.588 21.687 1.00 13.18 0.160 C ATOM 7068 C GLU A 282 38.873 39.488 20.237 1.00 12.85 0.251 C ATOM 7069 O GLU A 282 38.046 39.797 19.375 1.00 15.50 -0.271 OA ATOM 7070 CB GLU A 282 38.760 40.994 22.170 1.00 14.71 0.043 C ATOM 7071 CG GLU A 282 38.007 41.357 23.443 1.00 21.17 0.100 C ATOM 7072 CD GLU A 282 36.499 41.432 23.354 1.00 21.35 0.185 C ATOM 7073 OE1 GLU A 282 35.912 41.343 22.250 1.00 24.82 -0.647 OA ATOM 7074 OE2 GLU A 282 35.893 41.613 24.414 1.00 17.47 -0.647 OA ATOM 7075 N ALA A 283 40.117 39.100 19.998 1.00 13.82 -0.338 N ATOM 7076 HN ALA A 283 40.721 38.913 20.799 1.00 0.00 0.164 HD ATOM 7077 CA ALA A 283 40.680 38.923 18.660 1.00 13.77 0.159 C ATOM 7078 C ALA A 283 39.953 37.780 17.962 1.00 14.83 0.251 C ATOM 7079 O ALA A 283 39.418 37.986 16.865 1.00 13.64 -0.271 OA ATOM 7080 CB ALA A 283 42.163 38.607 18.763 1.00 13.43 0.034 C ATOM 7081 N VAL A 284 39.827 36.636 18.660 1.00 12.37 -0.338 N ATOM 7082 HN VAL A 284 40.239 36.580 19.592 1.00 0.00 0.164 HD ATOM 7083 CA VAL A 284 39.119 35.468 18.128 1.00 11.27 0.159 C ATOM 7084 C VAL A 284 37.670 35.880 17.813 1.00 13.20 0.251 C ATOM 7085 O VAL A 284 37.256 35.722 16.656 1.00 16.34 -0.271 OA ATOM 7086 CB VAL A 284 39.160 34.288 19.165 1.00 9.62 0.029 C ATOM 7087 CG1 VAL A 284 38.537 33.029 18.604 1.00 8.47 0.002 C ATOM 7088 CG2 VAL A 284 40.606 33.893 19.440 1.00 8.00 0.002 C ATOM 7089 N PHE A 285 36.921 36.474 18.749 1.00 12.18 -0.337 N ATOM 7090 HN PHE A 285 37.315 36.617 19.679 1.00 0.00 0.164 HD ATOM 7091 CA PHE A 285 35.549 36.928 18.482 1.00 15.09 0.164 C ATOM 7092 C PHE A 285 35.516 38.007 17.396 1.00 16.85 0.251 C ATOM 7093 O PHE A 285 34.585 37.999 16.583 1.00 16.77 -0.271 OA ATOM 7094 CB PHE A 285 34.854 37.505 19.759 1.00 11.93 0.058 C ATOM 7095 CG PHE A 285 34.470 36.490 20.799 1.00 8.66 -0.020 A ATOM 7096 CD1 PHE A 285 33.920 35.244 20.446 1.00 13.21 -0.004 A ATOM 7097 CD2 PHE A 285 34.591 36.798 22.157 1.00 11.88 -0.004 A ATOM 7098 CE1 PHE A 285 33.500 34.340 21.432 1.00 16.81 0.000 A ATOM 7099 CE2 PHE A 285 34.170 35.892 23.139 1.00 14.44 0.000 A ATOM 7100 CZ PHE A 285 33.622 34.662 22.784 1.00 12.94 0.000 A ATOM 7101 N ALA A 286 36.504 38.889 17.300 1.00 15.76 -0.338 N ATOM 7102 HN ALA A 286 37.256 38.881 17.989 1.00 0.00 0.164 HD ATOM 7103 CA ALA A 286 36.526 39.866 16.223 1.00 14.02 0.159 C ATOM 7104 C ALA A 286 36.645 39.148 14.858 1.00 17.25 0.251 C ATOM 7105 O ALA A 286 36.053 39.667 13.880 1.00 20.63 -0.271 OA ATOM 7106 CB ALA A 286 37.673 40.801 16.455 1.00 11.08 0.034 C ATOM 7107 N ARG A 287 37.263 37.957 14.753 1.00 11.57 -0.338 N ATOM 7108 HN ARG A 287 37.727 37.552 15.566 1.00 0.00 0.164 HD ATOM 7109 CA ARG A 287 37.273 37.234 13.467 1.00 11.46 0.159 C ATOM 7110 C ARG A 287 35.898 36.619 13.172 1.00 13.04 0.251 C ATOM 7111 O ARG A 287 35.353 36.767 12.068 1.00 12.72 -0.271 OA ATOM 7112 CB ARG A 287 38.342 36.119 13.441 1.00 13.02 0.034 C ATOM 7113 CG ARG A 287 39.801 36.598 13.455 1.00 13.53 0.027 C ATOM 7114 CD ARG A 287 40.766 35.476 13.141 1.00 15.00 0.116 C ATOM 7115 NE ARG A 287 42.156 35.925 13.104 1.00 14.04 -0.212 N ATOM 7116 HE ARG A 287 42.366 36.820 13.546 1.00 0.00 0.178 HD ATOM 7117 CZ ARG A 287 43.176 35.270 12.544 1.00 14.40 0.666 C ATOM 7118 NH1 ARG A 287 43.027 34.109 11.926 1.00 10.76 -0.235 N ATOM 7119 1HH1 ARG A 287 42.078 33.754 11.807 1.00 0.00 0.174 HD ATOM 7120 2HH1 ARG A 287 43.806 33.609 11.498 1.00 0.00 0.174 HD ATOM 7121 NH2 ARG A 287 44.405 35.730 12.698 1.00 17.30 -0.235 N ATOM 7122 1HH2 ARG A 287 44.520 36.625 13.174 1.00 0.00 0.174 HD ATOM 7123 2HH2 ARG A 287 45.184 35.230 12.270 1.00 0.00 0.174 HD ATOM 7124 N CYS A 288 35.283 36.032 14.199 1.00 10.87 -0.337 N ATOM 7125 HN CYS A 288 35.766 35.978 15.096 1.00 0.00 0.164 HD ATOM 7126 CA CYS A 288 33.941 35.463 14.085 1.00 13.89 0.171 C ATOM 7127 C CYS A 288 32.977 36.520 13.598 1.00 16.12 0.252 C ATOM 7128 O CYS A 288 32.200 36.225 12.686 1.00 22.24 -0.271 OA ATOM 7129 CB CYS A 288 33.403 34.954 15.412 1.00 14.56 0.100 C ATOM 7130 SG CYS A 288 34.451 33.609 16.011 1.00 19.71 -0.080 SA ATOM 7131 N LEU A 289 33.082 37.738 14.145 1.00 16.46 -0.337 N ATOM 7132 HN LEU A 289 33.769 37.870 14.888 1.00 0.00 0.164 HD ATOM 7133 CA LEU A 289 32.273 38.895 13.745 1.00 14.39 0.159 C ATOM 7134 C LEU A 289 32.439 39.187 12.241 1.00 13.63 0.251 C ATOM 7135 O LEU A 289 31.438 39.320 11.516 1.00 15.00 -0.271 OA ATOM 7136 CB LEU A 289 32.684 40.159 14.500 1.00 9.03 0.032 C ATOM 7137 CG LEU A 289 31.595 41.148 14.951 1.00 10.35 0.002 C ATOM 7138 CD1 LEU A 289 32.295 42.457 15.270 1.00 7.84 0.000 C ATOM 7139 CD2 LEU A 289 30.514 41.374 13.891 1.00 10.28 0.000 C ATOM 7140 N SER A 290 33.682 39.237 11.773 1.00 10.11 -0.336 N ATOM 7141 HN SER A 290 34.478 39.060 12.386 1.00 0.00 0.164 HD ATOM 7142 CA SER A 290 33.881 39.548 10.376 1.00 14.39 0.189 C ATOM 7143 C SER A 290 33.299 38.447 9.506 1.00 14.25 0.254 C ATOM 7144 O SER A 290 32.900 38.771 8.401 1.00 18.51 -0.270 OA ATOM 7145 CB SER A 290 35.366 39.732 10.072 1.00 7.15 0.169 C ATOM 7146 OG SER A 290 36.145 38.568 10.167 1.00 12.79 -0.380 OA ATOM 7147 HG SER A 290 37.069 38.682 9.978 1.00 0.00 0.211 HD ATOM 7148 N SER A 291 33.203 37.186 9.953 1.00 17.51 -0.335 N ATOM 7149 HN SER A 291 33.560 36.973 10.884 1.00 0.00 0.164 HD ATOM 7150 CA SER A 291 32.608 36.097 9.166 1.00 21.29 0.189 C ATOM 7151 C SER A 291 31.140 36.320 8.852 1.00 20.67 0.253 C ATOM 7152 O SER A 291 30.638 35.849 7.830 1.00 27.19 -0.270 OA ATOM 7153 CB SER A 291 32.739 34.764 9.904 1.00 21.88 0.169 C ATOM 7154 OG SER A 291 34.106 34.595 10.247 1.00 34.04 -0.380 OA ATOM 7155 HG SER A 291 34.187 33.767 10.705 1.00 0.00 0.211 HD ATOM 7156 N LEU A 292 30.491 37.096 9.704 1.00 20.11 -0.337 N ATOM 7157 HN LEU A 292 31.020 37.489 10.482 1.00 0.00 0.164 HD ATOM 7158 CA LEU A 292 29.083 37.430 9.614 1.00 17.40 0.159 C ATOM 7159 C LEU A 292 28.844 38.606 8.670 1.00 19.38 0.251 C ATOM 7160 O LEU A 292 27.989 39.472 8.903 1.00 22.28 -0.271 OA ATOM 7161 CB LEU A 292 28.618 37.722 11.050 1.00 15.93 0.032 C ATOM 7162 CG LEU A 292 27.945 36.604 11.851 1.00 10.76 0.002 C ATOM 7163 CD1 LEU A 292 28.475 35.247 11.504 1.00 10.97 0.000 C ATOM 7164 CD2 LEU A 292 28.171 36.912 13.297 1.00 10.57 0.000 C ATOM 7165 N LYS A 293 29.555 38.567 7.554 1.00 19.37 -0.338 N ATOM 7166 HN LYS A 293 30.123 37.736 7.390 1.00 0.00 0.164 HD ATOM 7167 CA LYS A 293 29.592 39.605 6.550 1.00 21.12 0.159 C ATOM 7168 C LYS A 293 28.221 39.968 6.014 1.00 24.17 0.251 C ATOM 7169 O LYS A 293 27.922 41.170 5.943 1.00 27.45 -0.271 OA ATOM 7170 CB LYS A 293 30.519 39.137 5.420 1.00 24.22 0.032 C ATOM 7171 CG LYS A 293 30.653 39.989 4.157 1.00 20.94 0.004 C ATOM 7172 CD LYS A 293 31.204 41.373 4.359 1.00 19.06 0.032 C ATOM 7173 CE LYS A 293 31.146 42.079 3.022 1.00 18.42 0.206 C ATOM 7174 NZ LYS A 293 31.718 43.455 3.097 1.00 16.96 -0.064 N ATOM 7175 HZ1 LYS A 293 31.679 43.931 2.196 1.00 0.00 0.275 HD ATOM 7176 HZ2 LYS A 293 32.667 43.443 3.470 1.00 0.00 0.275 HD ATOM 7177 HZ3 LYS A 293 31.267 44.005 3.828 1.00 0.00 0.275 HD ATOM 7178 N ASP A 294 27.368 39.007 5.673 1.00 26.50 -0.337 N ATOM 7179 HN ASP A 294 27.624 38.026 5.784 1.00 0.00 0.164 HD ATOM 7180 CA ASP A 294 26.056 39.375 5.136 1.00 33.25 0.170 C ATOM 7181 C ASP A 294 25.166 40.119 6.141 1.00 33.39 0.251 C ATOM 7182 O ASP A 294 24.466 41.088 5.802 1.00 35.18 -0.271 OA ATOM 7183 CB ASP A 294 25.340 38.117 4.625 1.00 37.08 0.129 C ATOM 7184 CG ASP A 294 26.025 37.522 3.400 1.00 43.64 0.188 C ATOM 7185 OD1 ASP A 294 25.942 38.119 2.296 1.00 44.34 -0.647 OA ATOM 7186 OD2 ASP A 294 26.651 36.448 3.550 1.00 46.08 -0.647 OA ATOM 7187 N GLU A 295 25.237 39.700 7.390 1.00 30.60 -0.337 N ATOM 7188 HN GLU A 295 25.834 38.904 7.615 1.00 0.00 0.164 HD ATOM 7189 CA GLU A 295 24.491 40.339 8.445 1.00 30.18 0.160 C ATOM 7190 C GLU A 295 24.947 41.762 8.620 1.00 27.47 0.251 C ATOM 7191 O GLU A 295 24.088 42.636 8.725 1.00 31.68 -0.271 OA ATOM 7192 CB GLU A 295 24.676 39.643 9.759 1.00 32.53 0.043 C ATOM 7193 CG GLU A 295 23.560 38.679 10.021 1.00 36.36 0.100 C ATOM 7194 CD GLU A 295 23.822 37.935 11.296 1.00 35.74 0.185 C ATOM 7195 OE1 GLU A 295 23.452 38.445 12.360 1.00 32.13 -0.647 OA ATOM 7196 OE2 GLU A 295 24.408 36.840 11.227 1.00 43.36 -0.647 OA ATOM 7197 N ARG A 296 26.248 41.984 8.586 1.00 21.24 -0.338 N ATOM 7198 HN ARG A 296 26.888 41.207 8.426 1.00 0.00 0.164 HD ATOM 7199 CA ARG A 296 26.776 43.321 8.774 1.00 25.93 0.159 C ATOM 7200 C ARG A 296 26.353 44.280 7.669 1.00 26.80 0.251 C ATOM 7201 O ARG A 296 26.040 45.430 7.974 1.00 28.59 -0.271 OA ATOM 7202 CB ARG A 296 28.291 43.238 8.876 1.00 25.18 0.034 C ATOM 7203 CG ARG A 296 28.689 42.597 10.198 1.00 21.92 0.027 C ATOM 7204 CD ARG A 296 30.170 42.683 10.432 1.00 18.42 0.116 C ATOM 7205 NE ARG A 296 30.998 41.872 9.533 1.00 21.84 -0.212 N ATOM 7206 HE ARG A 296 31.051 40.872 9.725 1.00 0.00 0.178 HD ATOM 7207 CZ ARG A 296 31.688 42.328 8.486 1.00 17.42 0.666 C ATOM 7208 NH1 ARG A 296 31.671 43.596 8.134 1.00 14.91 -0.235 N ATOM 7209 1HH1 ARG A 296 31.045 44.222 8.641 1.00 0.00 0.174 HD ATOM 7210 2HH1 ARG A 296 32.198 43.945 7.334 1.00 0.00 0.174 HD ATOM 7211 NH2 ARG A 296 32.495 41.521 7.832 1.00 19.79 -0.235 N ATOM 7212 1HH2 ARG A 296 32.508 40.538 8.105 1.00 0.00 0.174 HD ATOM 7213 2HH2 ARG A 296 33.022 41.870 7.032 1.00 0.00 0.174 HD ATOM 7214 N ILE A 297 26.261 43.827 6.412 1.00 27.98 -0.338 N ATOM 7215 HN ILE A 297 26.560 42.872 6.216 1.00 0.00 0.164 HD ATOM 7216 CA ILE A 297 25.747 44.645 5.297 1.00 27.45 0.159 C ATOM 7217 C ILE A 297 24.312 45.110 5.673 1.00 28.00 0.251 C ATOM 7218 O ILE A 297 23.985 46.308 5.612 1.00 25.81 -0.271 OA ATOM 7219 CB ILE A 297 25.704 43.789 3.962 1.00 26.96 0.029 C ATOM 7220 CG1 ILE A 297 27.125 43.377 3.547 1.00 23.96 0.002 C ATOM 7221 CG2 ILE A 297 24.983 44.572 2.854 1.00 28.15 0.002 C ATOM 7222 CD1 ILE A 297 28.093 44.447 3.115 1.00 20.27 0.000 C ATOM 7223 N GLN A 298 23.497 44.147 6.120 1.00 25.80 -0.338 N ATOM 7224 HN GLN A 298 23.865 43.200 6.206 1.00 0.00 0.164 HD ATOM 7225 CA GLN A 298 22.115 44.388 6.488 1.00 29.04 0.160 C ATOM 7226 C GLN A 298 22.037 45.255 7.732 1.00 27.95 0.251 C ATOM 7227 O GLN A 298 21.229 46.184 7.782 1.00 34.83 -0.271 OA ATOM 7228 CB GLN A 298 21.389 43.054 6.720 1.00 33.93 0.042 C ATOM 7229 CG GLN A 298 21.345 42.053 5.542 1.00 42.74 0.090 C ATOM 7230 CD GLN A 298 20.757 42.540 4.211 1.00 44.82 0.227 C ATOM 7231 OE1 GLN A 298 19.729 43.225 4.155 1.00 49.86 -0.273 OA ATOM 7232 NE2 GLN A 298 21.371 42.170 3.094 1.00 41.62 -0.369 N ATOM 7233 1HE2 GLN A 298 22.219 41.605 3.140 1.00 0.00 0.159 HD ATOM 7234 2HE2 GLN A 298 20.980 42.494 2.209 1.00 0.00 0.159 HD ATOM 7235 N ALA A 299 22.934 45.086 8.682 1.00 25.33 -0.338 N ATOM 7236 HN ALA A 299 23.648 44.367 8.563 1.00 0.00 0.164 HD ATOM 7237 CA ALA A 299 22.942 45.890 9.897 1.00 25.63 0.159 C ATOM 7238 C ALA A 299 23.328 47.333 9.585 1.00 28.32 0.251 C ATOM 7239 O ALA A 299 22.709 48.240 10.165 1.00 28.57 -0.271 OA ATOM 7240 CB ALA A 299 23.924 45.306 10.895 1.00 21.75 0.034 C ATOM 7241 N SER A 300 24.255 47.572 8.646 1.00 29.62 -0.336 N ATOM 7242 HN SER A 300 24.663 46.779 8.151 1.00 0.00 0.164 HD ATOM 7243 CA SER A 300 24.707 48.917 8.300 1.00 28.89 0.189 C ATOM 7244 C SER A 300 23.602 49.770 7.690 1.00 30.60 0.253 C ATOM 7245 O SER A 300 23.643 51.002 7.739 1.00 31.04 -0.270 OA ATOM 7246 CB SER A 300 25.899 48.832 7.333 1.00 25.32 0.169 C ATOM 7247 OG SER A 300 25.693 48.349 6.019 1.00 28.28 -0.380 OA ATOM 7248 HG SER A 300 26.430 48.296 5.421 1.00 0.00 0.211 HD ATOM 7249 N LYS A 301 22.636 49.071 7.112 1.00 32.37 -0.337 N ATOM 7250 HN LYS A 301 22.713 48.054 7.090 1.00 0.00 0.164 HD ATOM 7251 CA LYS A 301 21.468 49.698 6.506 1.00 37.44 0.159 C ATOM 7252 C LYS A 301 20.480 50.183 7.568 1.00 36.93 0.251 C ATOM 7253 O LYS A 301 19.797 51.188 7.368 1.00 33.46 -0.271 OA ATOM 7254 CB LYS A 301 20.799 48.682 5.570 1.00 35.56 0.032 C ATOM 7255 CG LYS A 301 21.644 48.411 4.334 1.00 37.35 0.004 C ATOM 7256 CD LYS A 301 21.326 47.102 3.643 1.00 37.48 0.032 C ATOM 7257 CE LYS A 301 19.886 46.959 3.199 1.00 40.74 0.206 C ATOM 7258 NZ LYS A 301 19.714 45.708 2.408 1.00 44.51 -0.064 N ATOM 7259 HZ1 LYS A 301 18.744 45.612 2.109 1.00 0.00 0.275 HD ATOM 7260 HZ2 LYS A 301 20.039 44.887 2.918 1.00 0.00 0.275 HD ATOM 7261 HZ3 LYS A 301 20.362 45.662 1.621 1.00 0.00 0.275 HD ATOM 7262 N LYS A 302 20.451 49.485 8.696 1.00 36.79 -0.338 N ATOM 7263 HN LYS A 302 21.148 48.755 8.839 1.00 0.00 0.164 HD ATOM 7264 CA LYS A 302 19.469 49.720 9.730 1.00 35.80 0.159 C ATOM 7265 C LYS A 302 20.011 50.481 10.942 1.00 35.18 0.251 C ATOM 7266 O LYS A 302 19.465 51.500 11.347 1.00 36.18 -0.271 OA ATOM 7267 CB LYS A 302 18.924 48.337 10.080 1.00 38.01 0.032 C ATOM 7268 CG LYS A 302 17.844 48.269 11.138 1.00 42.10 0.004 C ATOM 7269 CD LYS A 302 16.550 47.756 10.541 1.00 43.01 0.032 C ATOM 7270 CE LYS A 302 15.465 47.907 11.585 1.00 44.98 0.206 C ATOM 7271 NZ LYS A 302 14.168 47.394 11.071 1.00 49.66 -0.064 N ATOM 7272 HZ1 LYS A 302 13.437 47.496 11.775 1.00 0.00 0.275 HD ATOM 7273 HZ2 LYS A 302 14.245 46.432 10.742 1.00 0.00 0.275 HD ATOM 7274 HZ3 LYS A 302 13.909 47.836 10.189 1.00 0.00 0.275 HD ATOM 7275 N LEU A 303 21.072 49.996 11.560 1.00 37.48 -0.338 N ATOM 7276 HN LEU A 303 21.515 49.165 11.168 1.00 0.00 0.164 HD ATOM 7277 CA LEU A 303 21.654 50.575 12.773 1.00 32.57 0.159 C ATOM 7278 C LEU A 303 22.388 51.884 12.506 1.00 32.83 0.251 C ATOM 7279 O LEU A 303 23.071 52.054 11.488 1.00 31.24 -0.271 OA ATOM 7280 CB LEU A 303 22.589 49.535 13.389 1.00 30.44 0.032 C ATOM 7281 CG LEU A 303 21.961 48.418 14.233 1.00 26.13 0.002 C ATOM 7282 CD1 LEU A 303 20.864 47.683 13.534 1.00 27.58 0.000 C ATOM 7283 CD2 LEU A 303 23.030 47.399 14.480 1.00 26.91 0.000 C ATOM 7284 N LYS A 304 22.258 52.793 13.458 1.00 32.56 -0.338 N ATOM 7285 HN LYS A 304 21.774 52.552 14.323 1.00 0.00 0.164 HD ATOM 7286 CA LYS A 304 22.800 54.136 13.284 1.00 31.68 0.159 C ATOM 7287 C LYS A 304 24.022 54.355 14.151 1.00 28.14 0.251 C ATOM 7288 O LYS A 304 24.100 53.813 15.247 1.00 25.62 -0.271 OA ATOM 7289 CB LYS A 304 21.715 55.165 13.634 1.00 35.23 0.032 C ATOM 7290 CG LYS A 304 20.470 55.064 12.774 1.00 38.61 0.004 C ATOM 7291 CD LYS A 304 20.769 55.345 11.313 1.00 40.49 0.032 C ATOM 7292 CE LYS A 304 19.506 55.148 10.495 1.00 44.51 0.206 C ATOM 7293 NZ LYS A 304 19.735 55.351 9.037 1.00 41.51 -0.064 N ATOM 7294 HZ1 LYS A 304 18.886 55.219 8.487 1.00 0.00 0.275 HD ATOM 7295 HZ2 LYS A 304 20.490 54.755 8.697 1.00 0.00 0.275 HD ATOM 7296 HZ3 LYS A 304 20.153 56.263 8.854 1.00 0.00 0.275 HD ATOM 7297 N GLY A 305 24.944 55.139 13.662 1.00 27.91 -0.336 N ATOM 7298 HN GLY A 305 24.812 55.533 12.731 1.00 0.00 0.164 HD ATOM 7299 CA GLY A 305 26.145 55.467 14.395 1.00 32.91 0.189 C ATOM 7300 C GLY A 305 26.071 56.852 15.026 1.00 33.43 0.257 C ATOM 7301 O GLY A 305 24.981 57.448 15.014 1.00 37.79 -0.270 OA ATOM 7302 N PRO A 306 27.185 57.380 15.575 1.00 31.33 -0.312 N ATOM 7303 CA PRO A 306 27.282 58.730 16.164 1.00 35.12 0.163 C ATOM 7304 C PRO A 306 27.138 59.929 15.222 1.00 38.68 0.251 C ATOM 7305 O PRO A 306 27.259 59.778 13.993 1.00 40.37 -0.271 OA ATOM 7306 CB PRO A 306 28.630 58.708 16.870 1.00 32.97 0.034 C ATOM 7307 CG PRO A 306 29.434 57.877 15.927 1.00 30.72 0.027 C ATOM 7308 CD PRO A 306 28.506 56.719 15.668 1.00 31.28 0.105 C ATOM 7309 N GLN A 307 26.916 61.121 15.793 1.00 41.74 -0.338 N ATOM 7310 HN GLN A 307 26.817 61.174 16.807 1.00 0.00 0.164 HD ATOM 7311 CA GLN A 307 26.811 62.357 14.998 1.00 49.00 0.160 C ATOM 7312 C GLN A 307 28.207 62.522 14.389 1.00 50.13 0.251 C ATOM 7313 O GLN A 307 29.223 62.354 15.079 1.00 50.70 -0.271 OA ATOM 7314 CB GLN A 307 26.462 63.597 15.878 1.00 52.33 0.042 C ATOM 7315 CG GLN A 307 26.140 64.916 15.125 1.00 58.72 0.090 C ATOM 7316 CD GLN A 307 26.235 66.231 15.928 1.00 64.10 0.227 C ATOM 7317 OE1 GLN A 307 26.397 66.247 17.153 1.00 66.26 -0.273 OA ATOM 7318 NE2 GLN A 307 26.129 67.385 15.283 1.00 62.60 -0.369 N ATOM 7319 1HE2 GLN A 307 26.192 68.254 15.814 1.00 0.00 0.159 HD ATOM 7320 2HE2 GLN A 307 25.995 67.372 14.272 1.00 0.00 0.159 HD ATOM 7321 N ASN A 308 28.244 62.783 13.090 1.00 52.08 -0.337 N ATOM 7322 HN ASN A 308 27.371 62.896 12.575 1.00 0.00 0.164 HD ATOM 7323 CA ASN A 308 29.520 62.912 12.382 1.00 55.63 0.169 C ATOM 7324 C ASN A 308 30.166 64.255 12.737 1.00 55.24 0.251 C ATOM 7325 O ASN A 308 29.751 65.309 12.244 1.00 58.14 -0.271 OA ATOM 7326 CB ASN A 308 29.237 62.793 10.875 1.00 58.42 0.119 C ATOM 7327 CG ASN A 308 30.444 62.648 9.969 1.00 61.81 0.230 C ATOM 7328 OD1 ASN A 308 31.503 62.160 10.356 1.00 63.09 -0.273 OA ATOM 7329 ND2 ASN A 308 30.317 63.032 8.710 1.00 62.44 -0.369 N ATOM 7330 1HD2 ASN A 308 29.438 63.437 8.389 1.00 0.00 0.159 HD ATOM 7331 2HD2 ASN A 308 31.129 62.934 8.100 1.00 0.00 0.159 HD ATOM 7332 N ILE A 309 31.073 64.233 13.702 1.00 54.26 -0.338 N ATOM 7333 HN ILE A 309 31.256 63.346 14.172 1.00 0.00 0.164 HD ATOM 7334 CA ILE A 309 31.827 65.411 14.131 1.00 52.23 0.160 C ATOM 7335 C ILE A 309 33.191 65.268 13.444 1.00 53.37 0.254 C ATOM 7336 O ILE A 309 33.868 64.273 13.714 1.00 54.29 -0.270 OA ATOM 7337 CB ILE A 309 31.968 65.407 15.676 1.00 50.52 0.029 C ATOM 7338 CG1 ILE A 309 30.576 65.391 16.323 1.00 51.46 0.002 C ATOM 7339 CG2 ILE A 309 32.712 66.648 16.131 1.00 49.65 0.002 C ATOM 7340 CD1 ILE A 309 30.535 65.123 17.811 1.00 51.03 0.000 C ATOM 7341 N PRO A 310 33.628 66.158 12.528 1.00 55.23 -0.312 N ATOM 7342 CA PRO A 310 34.980 66.125 11.926 1.00 55.15 0.163 C ATOM 7343 C PRO A 310 36.109 66.248 12.962 1.00 53.00 0.251 C ATOM 7344 O PRO A 310 35.978 66.969 13.959 1.00 52.82 -0.271 OA ATOM 7345 CB PRO A 310 34.967 67.278 10.904 1.00 56.66 0.034 C ATOM 7346 CG PRO A 310 33.520 67.273 10.509 1.00 57.86 0.027 C ATOM 7347 CD PRO A 310 32.841 67.218 11.858 1.00 57.27 0.105 C ATOM 7348 N PHE A 311 37.212 65.543 12.730 1.00 49.53 -0.337 N ATOM 7349 HN PHE A 311 37.262 64.966 11.890 1.00 0.00 0.164 HD ATOM 7350 CA PHE A 311 38.351 65.569 13.638 1.00 48.74 0.164 C ATOM 7351 C PHE A 311 39.057 66.897 13.430 1.00 50.43 0.251 C ATOM 7352 O PHE A 311 39.527 67.188 12.329 1.00 52.91 -0.271 OA ATOM 7353 CB PHE A 311 39.327 64.414 13.337 1.00 46.25 0.058 C ATOM 7354 CG PHE A 311 40.564 64.418 14.200 1.00 42.45 -0.020 A ATOM 7355 CD1 PHE A 311 40.446 64.212 15.586 1.00 42.10 -0.004 A ATOM 7356 CD2 PHE A 311 41.831 64.711 13.653 1.00 42.69 -0.004 A ATOM 7357 CE1 PHE A 311 41.566 64.300 16.412 1.00 41.36 0.000 A ATOM 7358 CE2 PHE A 311 42.954 64.799 14.487 1.00 42.84 0.000 A ATOM 7359 CZ PHE A 311 42.824 64.596 15.865 1.00 41.52 0.000 A ATOM 7360 N GLU A 312 39.094 67.688 14.477 1.00 52.90 -0.338 N ATOM 7361 HN GLU A 312 38.630 67.389 15.335 1.00 0.00 0.164 HD ATOM 7362 CA GLU A 312 39.771 68.973 14.460 1.00 53.55 0.160 C ATOM 7363 C GLU A 312 40.883 68.730 15.482 1.00 53.30 0.251 C ATOM 7364 O GLU A 312 40.597 68.502 16.662 1.00 55.38 -0.271 OA ATOM 7365 CB GLU A 312 38.725 70.061 14.851 1.00 53.25 0.043 C ATOM 7366 CG GLU A 312 37.797 69.820 16.054 1.00 57.71 0.100 C ATOM 7367 CD GLU A 312 36.497 70.618 16.025 1.00 62.86 0.185 C ATOM 7368 OE1 GLU A 312 35.575 70.204 15.286 1.00 65.35 -0.647 OA ATOM 7369 OE2 GLU A 312 36.378 71.639 16.742 1.00 62.43 -0.647 OA ATOM 7370 N GLY A 313 42.125 68.658 15.025 1.00 50.65 -0.336 N ATOM 7371 HN GLY A 313 42.296 68.792 14.028 1.00 0.00 0.164 HD ATOM 7372 CA GLY A 313 43.251 68.393 15.909 1.00 49.52 0.189 C ATOM 7373 C GLY A 313 44.500 68.110 15.098 1.00 51.60 0.253 C ATOM 7374 O GLY A 313 44.376 67.890 13.885 1.00 53.78 -0.270 OA ATOM 7375 N ASP A 314 45.703 68.151 15.688 1.00 49.20 -0.337 N ATOM 7376 HN ASP A 314 45.775 68.390 16.677 1.00 0.00 0.164 HD ATOM 7377 CA ASP A 314 46.911 67.856 14.924 1.00 48.55 0.170 C ATOM 7378 C ASP A 314 47.015 66.355 14.622 1.00 47.40 0.251 C ATOM 7379 O ASP A 314 47.399 65.530 15.461 1.00 49.91 -0.271 OA ATOM 7380 CB ASP A 314 48.168 68.337 15.696 1.00 48.49 0.129 C ATOM 7381 CG ASP A 314 49.500 68.063 14.995 1.00 51.91 0.188 C ATOM 7382 OD1 ASP A 314 49.558 67.923 13.751 1.00 56.27 -0.647 OA ATOM 7383 OD2 ASP A 314 50.524 67.978 15.695 1.00 54.45 -0.647 OA ATOM 7384 N LYS A 315 46.754 66.035 13.362 1.00 45.49 -0.338 N ATOM 7385 HN LYS A 315 46.514 66.784 12.713 1.00 0.00 0.164 HD ATOM 7386 CA LYS A 315 46.792 64.661 12.854 1.00 45.46 0.159 C ATOM 7387 C LYS A 315 48.105 63.958 13.173 1.00 43.99 0.251 C ATOM 7388 O LYS A 315 48.068 62.819 13.621 1.00 45.61 -0.271 OA ATOM 7389 CB LYS A 315 46.571 64.639 11.340 1.00 44.81 0.032 C ATOM 7390 CG LYS A 315 45.204 65.172 10.933 1.00 46.18 0.004 C ATOM 7391 CD LYS A 315 44.942 64.987 9.453 1.00 42.98 0.032 C ATOM 7392 CE LYS A 315 43.491 65.311 9.175 1.00 44.49 0.206 C ATOM 7393 NZ LYS A 315 43.170 64.862 7.796 1.00 49.30 -0.064 N ATOM 7394 HZ1 LYS A 315 42.191 65.080 7.609 1.00 0.00 0.275 HD ATOM 7395 HZ2 LYS A 315 43.389 63.878 7.642 1.00 0.00 0.275 HD ATOM 7396 HZ3 LYS A 315 43.801 65.255 7.098 1.00 0.00 0.275 HD ATOM 7397 N LYS A 316 49.231 64.651 13.044 1.00 42.11 -0.338 N ATOM 7398 HN LYS A 316 49.186 65.606 12.689 1.00 0.00 0.164 HD ATOM 7399 CA LYS A 316 50.534 64.086 13.395 1.00 42.10 0.159 C ATOM 7400 C LYS A 316 50.590 63.661 14.871 1.00 37.58 0.251 C ATOM 7401 O LYS A 316 51.086 62.570 15.167 1.00 37.52 -0.271 OA ATOM 7402 CB LYS A 316 51.612 65.129 13.088 1.00 45.49 0.032 C ATOM 7403 CG LYS A 316 51.971 65.272 11.599 1.00 50.35 0.004 C ATOM 7404 CD LYS A 316 52.750 66.551 11.190 1.00 53.38 0.032 C ATOM 7405 CE LYS A 316 53.905 67.022 12.118 1.00 55.86 0.206 C ATOM 7406 NZ LYS A 316 54.904 65.974 12.508 1.00 54.89 -0.064 N ATOM 7407 HZ1 LYS A 316 55.662 66.283 13.117 1.00 0.00 0.275 HD ATOM 7408 HZ2 LYS A 316 55.289 65.535 11.672 1.00 0.00 0.275 HD ATOM 7409 HZ3 LYS A 316 54.424 65.178 12.929 1.00 0.00 0.275 HD ATOM 7410 N SER A 317 50.034 64.472 15.777 1.00 34.27 -0.336 N ATOM 7411 HN SER A 317 49.651 65.361 15.456 1.00 0.00 0.164 HD ATOM 7412 CA SER A 317 49.943 64.156 17.208 1.00 33.64 0.189 C ATOM 7413 C SER A 317 49.010 62.976 17.406 1.00 29.70 0.254 C ATOM 7414 O SER A 317 49.348 62.076 18.178 1.00 30.46 -0.270 OA ATOM 7415 CB SER A 317 49.370 65.306 18.058 1.00 33.69 0.169 C ATOM 7416 OG SER A 317 50.214 66.437 18.187 1.00 38.15 -0.380 OA ATOM 7417 HG SER A 317 49.861 67.146 18.711 1.00 0.00 0.211 HD ATOM 7418 N PHE A 318 47.885 62.934 16.706 1.00 27.34 -0.337 N ATOM 7419 HN PHE A 318 47.663 63.691 16.060 1.00 0.00 0.164 HD ATOM 7420 CA PHE A 318 46.959 61.812 16.852 1.00 27.81 0.164 C ATOM 7421 C PHE A 318 47.592 60.522 16.346 1.00 24.69 0.251 C ATOM 7422 O PHE A 318 47.400 59.479 16.970 1.00 25.61 -0.271 OA ATOM 7423 CB PHE A 318 45.640 62.017 16.083 1.00 25.37 0.058 C ATOM 7424 CG PHE A 318 44.589 61.063 16.610 1.00 27.96 -0.020 A ATOM 7425 CD1 PHE A 318 44.204 61.122 17.970 1.00 26.96 -0.004 A ATOM 7426 CD2 PHE A 318 44.072 60.028 15.805 1.00 26.25 -0.004 A ATOM 7427 CE1 PHE A 318 43.338 60.171 18.492 1.00 29.60 0.000 A ATOM 7428 CE2 PHE A 318 43.202 59.083 16.330 1.00 27.40 0.000 A ATOM 7429 CZ PHE A 318 42.842 59.157 17.669 1.00 30.52 0.000 A ATOM 7430 N LEU A 319 48.384 60.618 15.288 1.00 23.89 -0.338 N ATOM 7431 HN LEU A 319 48.492 61.533 14.850 1.00 0.00 0.164 HD ATOM 7432 CA LEU A 319 49.104 59.499 14.719 1.00 24.50 0.159 C ATOM 7433 C LEU A 319 50.052 58.963 15.791 1.00 25.19 0.251 C ATOM 7434 O LEU A 319 50.161 57.741 15.949 1.00 22.39 -0.271 OA ATOM 7435 CB LEU A 319 49.856 59.981 13.502 1.00 23.49 0.032 C ATOM 7436 CG LEU A 319 50.307 58.949 12.480 1.00 25.41 0.002 C ATOM 7437 CD1 LEU A 319 49.136 58.089 11.985 1.00 22.03 0.000 C ATOM 7438 CD2 LEU A 319 50.904 59.716 11.305 1.00 26.88 0.000 C ATOM 7439 N GLU A 320 50.681 59.849 16.570 1.00 29.23 -0.338 N ATOM 7440 HN GLU A 320 50.563 60.843 16.376 1.00 0.00 0.164 HD ATOM 7441 CA GLU A 320 51.536 59.445 17.695 1.00 32.34 0.160 C ATOM 7442 C GLU A 320 50.737 58.741 18.803 1.00 29.79 0.251 C ATOM 7443 O GLU A 320 51.191 57.710 19.329 1.00 29.34 -0.271 OA ATOM 7444 CB GLU A 320 52.266 60.661 18.307 1.00 33.41 0.043 C ATOM 7445 CG GLU A 320 53.786 60.547 18.274 1.00 35.40 0.100 C ATOM 7446 CD GLU A 320 54.355 59.290 18.918 1.00 38.42 0.185 C ATOM 7447 OE1 GLU A 320 54.301 59.167 20.156 1.00 42.49 -0.647 OA ATOM 7448 OE2 GLU A 320 54.864 58.420 18.183 1.00 37.79 -0.647 OA ATOM 7449 N ASP A 321 49.538 59.240 19.080 1.00 26.43 -0.337 N ATOM 7450 HN ASP A 321 49.227 60.084 18.598 1.00 0.00 0.164 HD ATOM 7451 CA ASP A 321 48.655 58.613 20.054 1.00 25.21 0.170 C ATOM 7452 C ASP A 321 48.285 57.187 19.687 1.00 25.01 0.251 C ATOM 7453 O ASP A 321 48.300 56.318 20.567 1.00 25.89 -0.271 OA ATOM 7454 CB ASP A 321 47.381 59.420 20.212 1.00 27.48 0.129 C ATOM 7455 CG ASP A 321 47.638 60.791 20.809 1.00 28.43 0.188 C ATOM 7456 OD1 ASP A 321 48.558 60.939 21.631 1.00 28.15 -0.647 OA ATOM 7457 OD2 ASP A 321 46.932 61.748 20.436 1.00 31.62 -0.647 OA ATOM 7458 N ILE A 322 48.019 56.930 18.405 1.00 24.41 -0.338 N ATOM 7459 HN ILE A 322 48.056 57.696 17.732 1.00 0.00 0.164 HD ATOM 7460 CA ILE A 322 47.677 55.591 17.930 1.00 18.83 0.159 C ATOM 7461 C ILE A 322 48.895 54.681 18.102 1.00 20.46 0.251 C ATOM 7462 O ILE A 322 48.748 53.542 18.555 1.00 19.58 -0.271 OA ATOM 7463 CB ILE A 322 47.234 55.648 16.435 1.00 18.71 0.029 C ATOM 7464 CG1 ILE A 322 45.995 56.536 16.274 1.00 14.92 0.002 C ATOM 7465 CG2 ILE A 322 46.861 54.259 15.936 1.00 15.95 0.002 C ATOM 7466 CD1 ILE A 322 45.634 56.767 14.788 1.00 15.91 0.000 C ATOM 7467 N ARG A 323 50.096 55.182 17.850 1.00 21.80 -0.338 N ATOM 7468 HN ARG A 323 50.173 56.153 17.546 1.00 0.00 0.164 HD ATOM 7469 CA ARG A 323 51.323 54.380 17.995 1.00 23.75 0.159 C ATOM 7470 C ARG A 323 51.473 53.885 19.443 1.00 24.09 0.251 C ATOM 7471 O ARG A 323 51.651 52.687 19.682 1.00 24.52 -0.271 OA ATOM 7472 CB ARG A 323 52.539 55.229 17.608 1.00 22.11 0.034 C ATOM 7473 CG ARG A 323 53.760 54.402 17.302 1.00 26.25 0.027 C ATOM 7474 CD ARG A 323 55.058 55.202 17.319 1.00 30.51 0.116 C ATOM 7475 NE ARG A 323 55.471 55.537 18.685 1.00 35.24 -0.212 N ATOM 7476 HE ARG A 323 55.232 56.469 19.025 1.00 0.00 0.178 HD ATOM 7477 CZ ARG A 323 56.129 54.740 19.524 1.00 36.73 0.666 C ATOM 7478 NH1 ARG A 323 56.524 53.515 19.180 1.00 34.52 -0.235 N ATOM 7479 1HH1 ARG A 323 57.028 52.904 19.823 1.00 0.00 0.174 HD ATOM 7480 2HH1 ARG A 323 56.303 53.165 18.248 1.00 0.00 0.174 HD ATOM 7481 NH2 ARG A 323 56.417 55.197 20.740 1.00 41.64 -0.235 N ATOM 7482 1HH2 ARG A 323 56.921 54.586 21.383 1.00 0.00 0.174 HD ATOM 7483 2HH2 ARG A 323 56.115 56.135 21.003 1.00 0.00 0.174 HD ATOM 7484 N LYS A 324 51.352 54.805 20.404 1.00 26.33 -0.338 N ATOM 7485 HN LYS A 324 51.164 55.770 20.133 1.00 0.00 0.164 HD ATOM 7486 CA LYS A 324 51.477 54.490 21.830 1.00 27.53 0.159 C ATOM 7487 C LYS A 324 50.304 53.684 22.391 1.00 24.46 0.251 C ATOM 7488 O LYS A 324 50.504 52.849 23.282 1.00 22.25 -0.271 OA ATOM 7489 CB LYS A 324 51.629 55.775 22.643 1.00 28.18 0.032 C ATOM 7490 CG LYS A 324 52.949 56.459 22.472 1.00 31.08 0.004 C ATOM 7491 CD LYS A 324 53.011 57.617 23.440 1.00 35.91 0.032 C ATOM 7492 CE LYS A 324 54.389 58.269 23.401 1.00 40.34 0.206 C ATOM 7493 NZ LYS A 324 54.489 59.425 24.336 1.00 44.36 -0.064 N ATOM 7494 HZ1 LYS A 324 55.411 59.861 24.310 1.00 0.00 0.275 HD ATOM 7495 HZ2 LYS A 324 54.235 59.155 25.286 1.00 0.00 0.275 HD ATOM 7496 HZ3 LYS A 324 53.752 60.108 24.160 1.00 0.00 0.275 HD ATOM 7497 N ALA A 325 49.107 53.900 21.868 1.00 20.18 -0.338 N ATOM 7498 HN ALA A 325 48.990 54.636 21.172 1.00 0.00 0.164 HD ATOM 7499 CA ALA A 325 47.957 53.107 22.268 1.00 20.97 0.159 C ATOM 7500 C ALA A 325 48.210 51.656 21.872 1.00 21.27 0.251 C ATOM 7501 O ALA A 325 48.042 50.764 22.697 1.00 27.33 -0.271 OA ATOM 7502 CB ALA A 325 46.726 53.620 21.568 1.00 23.32 0.034 C ATOM 7503 N LEU A 326 48.717 51.444 20.662 1.00 18.42 -0.338 N ATOM 7504 HN LEU A 326 48.908 52.255 20.074 1.00 0.00 0.164 HD ATOM 7505 CA LEU A 326 49.015 50.131 20.128 1.00 18.13 0.159 C ATOM 7506 C LEU A 326 50.092 49.445 20.956 1.00 19.38 0.251 C ATOM 7507 O LEU A 326 49.870 48.309 21.403 1.00 18.76 -0.271 OA ATOM 7508 CB LEU A 326 49.427 50.316 18.665 1.00 15.84 0.032 C ATOM 7509 CG LEU A 326 49.983 49.151 17.861 1.00 20.76 0.002 C ATOM 7510 CD1 LEU A 326 49.079 47.942 17.893 1.00 16.61 0.000 C ATOM 7511 CD2 LEU A 326 50.182 49.668 16.455 1.00 18.98 0.000 C ATOM 7512 N TYR A 327 51.214 50.123 21.186 1.00 19.50 -0.337 N ATOM 7513 HN TYR A 327 51.327 51.053 20.782 1.00 0.00 0.164 HD ATOM 7514 CA TYR A 327 52.287 49.564 22.004 1.00 20.04 0.164 C ATOM 7515 C TYR A 327 51.782 49.247 23.431 1.00 21.10 0.251 C ATOM 7516 O TYR A 327 51.987 48.111 23.875 1.00 22.93 -0.271 OA ATOM 7517 CB TYR A 327 53.439 50.580 21.983 1.00 21.24 0.058 C ATOM 7518 CG TYR A 327 54.705 50.279 22.791 1.00 21.62 -0.020 A ATOM 7519 CD1 TYR A 327 55.359 49.022 22.761 1.00 20.87 -0.002 A ATOM 7520 CD2 TYR A 327 55.252 51.302 23.604 1.00 21.68 -0.002 A ATOM 7521 CE1 TYR A 327 56.515 48.803 23.524 1.00 22.95 0.024 A ATOM 7522 CE2 TYR A 327 56.395 51.098 24.369 1.00 23.08 0.024 A ATOM 7523 CZ TYR A 327 57.022 49.850 24.322 1.00 26.27 0.089 A ATOM 7524 OH TYR A 327 58.158 49.651 25.081 1.00 30.77 -0.359 OA ATOM 7525 HH TYR A 327 58.499 50.356 25.618 1.00 0.00 0.217 HD ATOM 7526 N ALA A 328 51.064 50.137 24.122 1.00 17.52 -0.338 N ATOM 7527 HN ALA A 328 50.877 51.048 23.702 1.00 0.00 0.164 HD ATOM 7528 CA ALA A 328 50.536 49.858 25.454 1.00 16.28 0.159 C ATOM 7529 C ALA A 328 49.645 48.613 25.495 1.00 16.99 0.251 C ATOM 7530 O ALA A 328 49.812 47.741 26.377 1.00 19.75 -0.271 OA ATOM 7531 CB ALA A 328 49.760 51.061 25.924 1.00 12.92 0.034 C ATOM 7532 N SER A 329 48.731 48.511 24.523 1.00 13.78 -0.336 N ATOM 7533 HN SER A 329 48.669 49.266 23.840 1.00 0.00 0.164 HD ATOM 7534 CA SER A 329 47.808 47.369 24.384 1.00 12.36 0.189 C ATOM 7535 C SER A 329 48.556 46.081 24.064 1.00 13.50 0.253 C ATOM 7536 O SER A 329 48.164 45.006 24.524 1.00 19.85 -0.270 OA ATOM 7537 CB SER A 329 46.800 47.635 23.268 1.00 9.50 0.169 C ATOM 7538 OG SER A 329 45.983 48.770 23.541 1.00 15.48 -0.380 OA ATOM 7539 HG SER A 329 45.356 48.935 22.847 1.00 0.00 0.211 HD ATOM 7540 N LYS A 330 49.649 46.176 23.315 1.00 13.20 -0.337 N ATOM 7541 HN LYS A 330 49.916 47.092 22.955 1.00 0.00 0.164 HD ATOM 7542 CA LYS A 330 50.481 45.032 22.986 1.00 12.78 0.159 C ATOM 7543 C LYS A 330 51.070 44.451 24.279 1.00 14.80 0.251 C ATOM 7544 O LYS A 330 51.089 43.226 24.464 1.00 13.43 -0.271 OA ATOM 7545 CB LYS A 330 51.584 45.511 22.046 1.00 14.37 0.032 C ATOM 7546 CG LYS A 330 52.334 44.348 21.468 1.00 17.32 0.004 C ATOM 7547 CD LYS A 330 53.461 44.728 20.554 1.00 14.95 0.032 C ATOM 7548 CE LYS A 330 53.923 43.466 19.845 1.00 8.58 0.206 C ATOM 7549 NZ LYS A 330 54.889 43.802 18.766 1.00 18.36 -0.064 N ATOM 7550 HZ1 LYS A 330 55.199 42.955 18.290 1.00 0.00 0.275 HD ATOM 7551 HZ2 LYS A 330 55.675 44.350 19.117 1.00 0.00 0.275 HD ATOM 7552 HZ3 LYS A 330 54.507 44.486 18.113 1.00 0.00 0.275 HD ATOM 7553 N ILE A 331 51.519 45.354 25.171 1.00 12.72 -0.338 N ATOM 7554 HN ILE A 331 51.418 46.343 24.942 1.00 0.00 0.164 HD ATOM 7555 CA ILE A 331 52.141 45.007 26.444 1.00 11.70 0.159 C ATOM 7556 C ILE A 331 51.158 44.196 27.267 1.00 15.81 0.251 C ATOM 7557 O ILE A 331 51.565 43.131 27.745 1.00 18.27 -0.271 OA ATOM 7558 CB ILE A 331 52.584 46.304 27.217 1.00 16.12 0.029 C ATOM 7559 CG1 ILE A 331 53.802 46.876 26.448 1.00 15.32 0.002 C ATOM 7560 CG2 ILE A 331 52.899 46.034 28.701 1.00 14.66 0.002 C ATOM 7561 CD1 ILE A 331 54.369 48.171 26.961 1.00 10.71 0.000 C ATOM 7562 N ILE A 332 49.887 44.613 27.372 1.00 19.19 -0.338 N ATOM 7563 HN ILE A 332 49.618 45.487 26.919 1.00 0.00 0.164 HD ATOM 7564 CA ILE A 332 48.869 43.860 28.113 1.00 15.00 0.159 C ATOM 7565 C ILE A 332 48.620 42.481 27.484 1.00 17.43 0.251 C ATOM 7566 O ILE A 332 48.582 41.496 28.231 1.00 20.08 -0.271 OA ATOM 7567 CB ILE A 332 47.549 44.716 28.193 1.00 17.35 0.029 C ATOM 7568 CG1 ILE A 332 47.618 45.711 29.367 1.00 21.81 0.002 C ATOM 7569 CG2 ILE A 332 46.351 43.867 28.593 1.00 15.21 0.002 C ATOM 7570 CD1 ILE A 332 48.667 46.783 29.426 1.00 23.48 0.000 C ATOM 7571 N SER A 333 48.540 42.335 26.164 1.00 19.70 -0.336 N ATOM 7572 HN SER A 333 48.645 43.162 25.576 1.00 0.00 0.164 HD ATOM 7573 CA SER A 333 48.307 41.036 25.513 1.00 18.16 0.189 C ATOM 7574 C SER A 333 49.381 40.031 25.902 1.00 19.64 0.254 C ATOM 7575 O SER A 333 49.095 38.907 26.321 1.00 23.84 -0.270 OA ATOM 7576 CB SER A 333 48.305 41.212 23.990 1.00 17.70 0.169 C ATOM 7577 OG SER A 333 47.950 40.020 23.322 1.00 13.89 -0.380 OA ATOM 7578 HG SER A 333 47.949 40.129 22.378 1.00 0.00 0.211 HD ATOM 7579 N TYR A 334 50.624 40.477 25.800 1.00 22.67 -0.337 N ATOM 7580 HN TYR A 334 50.771 41.438 25.492 1.00 0.00 0.164 HD ATOM 7581 CA TYR A 334 51.788 39.663 26.105 1.00 19.59 0.164 C ATOM 7582 C TYR A 334 51.824 39.301 27.584 1.00 21.02 0.251 C ATOM 7583 O TYR A 334 52.117 38.151 27.903 1.00 23.70 -0.271 OA ATOM 7584 CB TYR A 334 53.004 40.458 25.659 1.00 21.42 0.058 C ATOM 7585 CG TYR A 334 53.248 40.283 24.175 1.00 18.92 -0.020 A ATOM 7586 CD1 TYR A 334 52.470 40.888 23.175 1.00 17.55 -0.002 A ATOM 7587 CD2 TYR A 334 54.243 39.389 23.785 1.00 21.65 -0.002 A ATOM 7588 CE1 TYR A 334 52.683 40.586 21.828 1.00 21.08 0.024 A ATOM 7589 CE2 TYR A 334 54.469 39.084 22.456 1.00 21.97 0.024 A ATOM 7590 CZ TYR A 334 53.691 39.680 21.470 1.00 20.89 0.089 A ATOM 7591 OH TYR A 334 53.924 39.312 20.154 1.00 16.32 -0.359 OA ATOM 7592 HH TYR A 334 54.607 38.698 19.911 1.00 0.00 0.217 HD ATOM 7593 N ALA A 335 51.477 40.217 28.490 1.00 21.10 -0.338 N ATOM 7594 HN ALA A 335 51.263 41.159 28.163 1.00 0.00 0.164 HD ATOM 7595 CA ALA A 335 51.386 39.948 29.927 1.00 18.21 0.159 C ATOM 7596 C ALA A 335 50.350 38.839 30.193 1.00 20.51 0.251 C ATOM 7597 O ALA A 335 50.656 37.889 30.937 1.00 20.80 -0.271 OA ATOM 7598 CB ALA A 335 51.003 41.243 30.628 1.00 17.34 0.034 C ATOM 7599 N GLN A 336 49.178 38.933 29.532 1.00 18.02 -0.338 N ATOM 7600 HN GLN A 336 49.039 39.746 28.932 1.00 0.00 0.164 HD ATOM 7601 CA GLN A 336 48.091 37.957 29.610 1.00 13.74 0.160 C ATOM 7602 C GLN A 336 48.489 36.605 29.068 1.00 14.97 0.251 C ATOM 7603 O GLN A 336 48.190 35.612 29.735 1.00 15.12 -0.271 OA ATOM 7604 CB GLN A 336 46.848 38.401 28.836 1.00 13.37 0.042 C ATOM 7605 CG GLN A 336 46.192 39.615 29.474 1.00 18.43 0.090 C ATOM 7606 CD GLN A 336 44.895 40.059 28.837 1.00 18.31 0.227 C ATOM 7607 OE1 GLN A 336 44.699 39.969 27.624 1.00 20.64 -0.273 OA ATOM 7608 NE2 GLN A 336 43.934 40.453 29.649 1.00 19.83 -0.369 N ATOM 7609 1HE2 GLN A 336 43.059 40.753 29.219 1.00 0.00 0.159 HD ATOM 7610 2HE2 GLN A 336 44.096 40.528 30.653 1.00 0.00 0.159 HD ATOM 7611 N GLY A 337 49.184 36.558 27.926 1.00 15.41 -0.336 N ATOM 7612 HN GLY A 337 49.377 37.431 27.435 1.00 0.00 0.164 HD ATOM 7613 CA GLY A 337 49.678 35.308 27.353 1.00 13.84 0.189 C ATOM 7614 C GLY A 337 50.685 34.636 28.274 1.00 19.61 0.253 C ATOM 7615 O GLY A 337 50.657 33.415 28.510 1.00 24.31 -0.270 OA ATOM 7616 N PHE A 338 51.574 35.434 28.851 1.00 17.43 -0.337 N ATOM 7617 HN PHE A 338 51.591 36.426 28.616 1.00 0.00 0.164 HD ATOM 7618 CA PHE A 338 52.524 34.906 29.815 1.00 18.79 0.164 C ATOM 7619 C PHE A 338 51.835 34.546 31.133 1.00 17.23 0.251 C ATOM 7620 O PHE A 338 52.328 33.684 31.851 1.00 16.71 -0.271 OA ATOM 7621 CB PHE A 338 53.664 35.918 30.039 1.00 17.29 0.058 C ATOM 7622 CG PHE A 338 54.766 35.648 29.054 1.00 18.88 -0.020 A ATOM 7623 CD1 PHE A 338 55.778 34.726 29.351 1.00 18.79 -0.004 A ATOM 7624 CD2 PHE A 338 54.796 36.290 27.811 1.00 18.07 -0.004 A ATOM 7625 CE1 PHE A 338 56.796 34.443 28.439 1.00 17.76 0.000 A ATOM 7626 CE2 PHE A 338 55.808 36.020 26.889 1.00 18.99 0.000 A ATOM 7627 CZ PHE A 338 56.810 35.091 27.206 1.00 18.15 0.000 A ATOM 7628 N MET A 339 50.711 35.105 31.541 1.00 18.74 -0.337 N ATOM 7629 HN MET A 339 50.361 35.917 31.033 1.00 0.00 0.164 HD ATOM 7630 CA MET A 339 49.941 34.616 32.689 1.00 20.87 0.160 C ATOM 7631 C MET A 339 49.396 33.205 32.397 1.00 21.99 0.251 C ATOM 7632 O MET A 339 49.473 32.335 33.279 1.00 19.97 -0.271 OA ATOM 7633 CB MET A 339 48.759 35.520 32.988 1.00 22.38 0.043 C ATOM 7634 CG MET A 339 49.156 36.916 33.395 1.00 22.86 0.060 C ATOM 7635 SD MET A 339 47.677 37.892 33.712 1.00 22.25 -0.139 SA ATOM 7636 CE MET A 339 47.180 37.138 35.256 1.00 16.06 0.069 C ATOM 7637 N LEU A 340 48.919 32.950 31.155 1.00 21.97 -0.338 N ATOM 7638 HN LEU A 340 48.921 33.708 30.472 1.00 0.00 0.164 HD ATOM 7639 CA LEU A 340 48.397 31.635 30.738 1.00 20.25 0.159 C ATOM 7640 C LEU A 340 49.496 30.588 30.844 1.00 21.18 0.251 C ATOM 7641 O LEU A 340 49.277 29.536 31.438 1.00 26.14 -0.271 OA ATOM 7642 CB LEU A 340 47.904 31.594 29.279 1.00 17.62 0.032 C ATOM 7643 CG LEU A 340 46.556 30.885 28.915 1.00 20.24 0.002 C ATOM 7644 CD1 LEU A 340 46.632 30.559 27.436 1.00 16.81 0.000 C ATOM 7645 CD2 LEU A 340 46.315 29.556 29.616 1.00 13.44 0.000 C ATOM 7646 N LEU A 341 50.683 30.828 30.312 1.00 25.21 -0.338 N ATOM 7647 HN LEU A 341 50.826 31.695 29.795 1.00 0.00 0.164 HD ATOM 7648 CA LEU A 341 51.793 29.891 30.442 1.00 25.45 0.159 C ATOM 7649 C LEU A 341 52.082 29.582 31.913 1.00 28.42 0.251 C ATOM 7650 O LEU A 341 52.165 28.399 32.271 1.00 30.14 -0.271 OA ATOM 7651 CB LEU A 341 53.012 30.514 29.713 1.00 21.92 0.032 C ATOM 7652 CG LEU A 341 53.350 30.120 28.243 1.00 20.99 0.002 C ATOM 7653 CD1 LEU A 341 52.150 29.501 27.543 1.00 21.61 0.000 C ATOM 7654 CD2 LEU A 341 53.859 31.360 27.510 1.00 17.86 0.000 C ATOM 7655 N ARG A 342 52.102 30.609 32.777 1.00 28.78 -0.338 N ATOM 7656 HN ARG A 342 51.912 31.545 32.420 1.00 0.00 0.164 HD ATOM 7657 CA ARG A 342 52.384 30.453 34.214 1.00 32.08 0.159 C ATOM 7658 C ARG A 342 51.375 29.497 34.857 1.00 29.55 0.251 C ATOM 7659 O ARG A 342 51.732 28.587 35.611 1.00 31.06 -0.271 OA ATOM 7660 CB ARG A 342 52.338 31.837 34.903 1.00 33.83 0.034 C ATOM 7661 CG ARG A 342 53.115 31.910 36.210 1.00 42.45 0.027 C ATOM 7662 CD ARG A 342 53.346 33.314 36.792 1.00 47.18 0.116 C ATOM 7663 NE ARG A 342 54.179 33.254 38.008 1.00 56.34 -0.212 N ATOM 7664 HE ARG A 342 53.680 33.211 38.896 1.00 0.00 0.178 HD ATOM 7665 CZ ARG A 342 55.527 33.249 38.078 1.00 59.15 0.666 C ATOM 7666 NH1 ARG A 342 56.317 33.310 36.998 1.00 57.48 -0.235 N ATOM 7667 1HH1 ARG A 342 57.336 33.306 37.051 1.00 0.00 0.174 HD ATOM 7668 2HH1 ARG A 342 55.874 33.388 36.082 1.00 0.00 0.174 HD ATOM 7669 NH2 ARG A 342 56.107 33.147 39.277 1.00 58.94 -0.235 N ATOM 7670 1HH2 ARG A 342 57.126 33.143 39.330 1.00 0.00 0.174 HD ATOM 7671 2HH2 ARG A 342 55.505 33.101 40.099 1.00 0.00 0.174 HD ATOM 7672 N GLN A 343 50.112 29.677 34.518 1.00 30.05 -0.338 N ATOM 7673 HN GLN A 343 49.871 30.448 33.895 1.00 0.00 0.164 HD ATOM 7674 CA GLN A 343 49.058 28.809 35.007 1.00 32.85 0.160 C ATOM 7675 C GLN A 343 49.128 27.396 34.430 1.00 29.81 0.251 C ATOM 7676 O GLN A 343 48.927 26.452 35.197 1.00 32.16 -0.271 OA ATOM 7677 CB GLN A 343 47.679 29.414 34.697 1.00 36.37 0.042 C ATOM 7678 CG GLN A 343 47.134 30.382 35.736 1.00 40.96 0.090 C ATOM 7679 CD GLN A 343 46.818 29.707 37.059 1.00 41.94 0.227 C ATOM 7680 OE1 GLN A 343 47.396 30.046 38.099 1.00 45.16 -0.273 OA ATOM 7681 NE2 GLN A 343 45.905 28.749 37.036 1.00 40.73 -0.369 N ATOM 7682 1HE2 GLN A 343 45.693 28.296 37.925 1.00 0.00 0.159 HD ATOM 7683 2HE2 GLN A 343 45.428 28.470 36.179 1.00 0.00 0.159 HD ATOM 7684 N ALA A 344 49.421 27.174 33.159 1.00 25.24 -0.338 N ATOM 7685 HN ALA A 344 49.597 27.965 32.540 1.00 0.00 0.164 HD ATOM 7686 CA ALA A 344 49.497 25.814 32.626 1.00 21.84 0.159 C ATOM 7687 C ALA A 344 50.659 25.058 33.259 1.00 20.81 0.251 C ATOM 7688 O ALA A 344 50.539 23.860 33.529 1.00 22.42 -0.271 OA ATOM 7689 CB ALA A 344 49.674 25.876 31.133 1.00 21.76 0.034 C ATOM 7690 N ALA A 345 51.752 25.757 33.544 1.00 20.14 -0.338 N ATOM 7691 HN ALA A 345 51.796 26.737 33.264 1.00 0.00 0.164 HD ATOM 7692 CA ALA A 345 52.889 25.175 34.241 1.00 21.93 0.159 C ATOM 7693 C ALA A 345 52.383 24.681 35.598 1.00 24.03 0.251 C ATOM 7694 O ALA A 345 52.621 23.510 35.890 1.00 24.64 -0.271 OA ATOM 7695 CB ALA A 345 53.959 26.234 34.407 1.00 19.41 0.034 C ATOM 7696 N THR A 346 51.606 25.475 36.343 1.00 21.79 -0.336 N ATOM 7697 HN THR A 346 51.391 26.410 35.996 1.00 0.00 0.164 HD ATOM 7698 CA THR A 346 51.051 25.066 37.629 1.00 27.81 0.186 C ATOM 7699 C THR A 346 50.074 23.901 37.468 1.00 29.96 0.253 C ATOM 7700 O THR A 346 50.134 22.945 38.234 1.00 34.72 -0.270 OA ATOM 7701 CB THR A 346 50.331 26.271 38.314 1.00 32.40 0.140 C ATOM 7702 OG1 THR A 346 51.239 27.393 38.386 1.00 37.76 -0.382 OA ATOM 7703 HG1 THR A 346 50.801 28.126 38.803 1.00 0.00 0.210 HD ATOM 7704 CG2 THR A 346 49.929 25.943 39.746 1.00 34.22 0.034 C ATOM 7705 N GLU A 347 49.224 23.912 36.453 1.00 33.28 -0.337 N ATOM 7706 HN GLU A 347 49.253 24.692 35.797 1.00 0.00 0.164 HD ATOM 7707 CA GLU A 347 48.247 22.848 36.238 1.00 33.38 0.160 C ATOM 7708 C GLU A 347 48.797 21.490 35.835 1.00 32.10 0.251 C ATOM 7709 O GLU A 347 48.222 20.462 36.202 1.00 33.44 -0.271 OA ATOM 7710 CB GLU A 347 47.217 23.226 35.162 1.00 38.18 0.043 C ATOM 7711 CG GLU A 347 46.184 24.275 35.546 1.00 45.99 0.100 C ATOM 7712 CD GLU A 347 45.346 23.951 36.780 1.00 51.25 0.185 C ATOM 7713 OE1 GLU A 347 44.838 22.809 36.888 1.00 52.92 -0.647 OA ATOM 7714 OE2 GLU A 347 45.188 24.853 37.640 1.00 52.95 -0.647 OA ATOM 7715 N PHE A 348 49.847 21.491 35.038 1.00 31.13 -0.337 N ATOM 7716 HN PHE A 348 50.287 22.375 34.784 1.00 0.00 0.164 HD ATOM 7717 CA PHE A 348 50.385 20.242 34.517 1.00 29.41 0.164 C ATOM 7718 C PHE A 348 51.778 19.976 35.054 1.00 30.64 0.251 C ATOM 7719 O PHE A 348 52.428 19.038 34.601 1.00 34.51 -0.271 OA ATOM 7720 CB PHE A 348 50.413 20.300 32.978 1.00 28.26 0.058 C ATOM 7721 CG PHE A 348 49.124 20.651 32.279 1.00 28.28 -0.020 A ATOM 7722 CD1 PHE A 348 47.968 19.875 32.439 1.00 30.38 -0.004 A ATOM 7723 CD2 PHE A 348 49.053 21.790 31.469 1.00 28.92 -0.004 A ATOM 7724 CE1 PHE A 348 46.774 20.224 31.799 1.00 29.92 0.000 A ATOM 7725 CE2 PHE A 348 47.862 22.143 30.827 1.00 32.21 0.000 A ATOM 7726 CZ PHE A 348 46.721 21.359 30.997 1.00 30.10 0.000 A ATOM 7727 N GLY A 349 52.279 20.782 35.991 1.00 29.85 -0.336 N ATOM 7728 HN GLY A 349 51.731 21.589 36.290 1.00 0.00 0.164 HD ATOM 7729 CA GLY A 349 53.579 20.551 36.602 1.00 26.50 0.189 C ATOM 7730 C GLY A 349 54.742 20.632 35.632 1.00 30.36 0.253 C ATOM 7731 O GLY A 349 55.630 19.775 35.624 1.00 33.25 -0.270 OA ATOM 7732 N TRP A 350 54.760 21.664 34.799 1.00 30.42 -0.337 N ATOM 7733 HN TRP A 350 53.985 22.327 34.818 1.00 0.00 0.164 HD ATOM 7734 CA TRP A 350 55.852 21.881 33.857 1.00 25.35 0.164 C ATOM 7735 C TRP A 350 56.762 22.885 34.495 1.00 27.75 0.251 C ATOM 7736 O TRP A 350 56.272 23.778 35.183 1.00 32.31 -0.271 OA ATOM 7737 CB TRP A 350 55.390 22.485 32.543 1.00 21.24 0.060 C ATOM 7738 CG TRP A 350 54.464 21.584 31.816 1.00 20.67 -0.001 A ATOM 7739 CD1 TRP A 350 54.453 20.211 31.839 1.00 22.80 0.068 A ATOM 7740 CD2 TRP A 350 53.473 21.993 30.874 1.00 21.29 0.013 A ATOM 7741 NE1 TRP A 350 53.513 19.744 30.959 1.00 21.27 -0.352 N ATOM 7742 HE1 TRP A 350 53.305 18.760 30.790 1.00 0.00 0.166 HD ATOM 7743 CE2 TRP A 350 52.893 20.799 30.340 1.00 21.83 0.056 A ATOM 7744 CE3 TRP A 350 53.029 23.260 30.421 1.00 21.10 0.001 C ATOM 7745 CZ2 TRP A 350 51.876 20.862 29.364 1.00 23.83 0.017 A ATOM 7746 CZ3 TRP A 350 52.024 23.313 29.463 1.00 18.47 0.000 A ATOM 7747 CH2 TRP A 350 51.470 22.123 28.944 1.00 22.55 0.002 A ATOM 7748 N THR A 351 58.057 22.759 34.282 1.00 29.18 -0.336 N ATOM 7749 HN THR A 351 58.426 21.939 33.800 1.00 0.00 0.164 HD ATOM 7750 CA THR A 351 58.948 23.805 34.745 1.00 29.92 0.186 C ATOM 7751 C THR A 351 59.286 24.510 33.431 1.00 28.67 0.253 C ATOM 7752 O THR A 351 59.923 23.929 32.553 1.00 30.89 -0.270 OA ATOM 7753 CB THR A 351 60.182 23.180 35.420 1.00 33.13 0.140 C ATOM 7754 OG1 THR A 351 59.770 22.019 36.166 1.00 37.12 -0.382 OA ATOM 7755 HG1 THR A 351 60.532 21.633 36.583 1.00 0.00 0.210 HD ATOM 7756 CG2 THR A 351 60.810 24.165 36.414 1.00 31.68 0.034 C ATOM 7757 N LEU A 352 58.758 25.702 33.257 1.00 24.76 -0.337 N ATOM 7758 HN LEU A 352 58.197 26.110 34.005 1.00 0.00 0.164 HD ATOM 7759 CA LEU A 352 58.952 26.455 32.028 1.00 23.67 0.159 C ATOM 7760 C LEU A 352 59.951 27.565 32.283 1.00 24.68 0.251 C ATOM 7761 O LEU A 352 60.072 28.095 33.393 1.00 26.25 -0.271 OA ATOM 7762 CB LEU A 352 57.628 27.074 31.532 1.00 22.74 0.032 C ATOM 7763 CG LEU A 352 56.446 26.140 31.207 1.00 24.35 0.002 C ATOM 7764 CD1 LEU A 352 55.336 26.945 30.552 1.00 20.35 0.000 C ATOM 7765 CD2 LEU A 352 56.890 25.036 30.253 1.00 21.74 0.000 C ATOM 7766 N ASN A 353 60.665 27.916 31.235 1.00 24.87 -0.337 N ATOM 7767 HN ASN A 353 60.537 27.416 30.355 1.00 0.00 0.164 HD ATOM 7768 CA ASN A 353 61.628 28.994 31.301 1.00 24.17 0.169 C ATOM 7769 C ASN A 353 61.094 30.035 30.348 1.00 20.10 0.251 C ATOM 7770 O ASN A 353 61.260 29.998 29.137 1.00 19.28 -0.271 OA ATOM 7771 CB ASN A 353 63.005 28.510 30.865 1.00 27.11 0.119 C ATOM 7772 CG ASN A 353 64.083 29.576 31.008 1.00 29.67 0.230 C ATOM 7773 OD1 ASN A 353 63.890 30.778 30.782 1.00 27.36 -0.273 OA ATOM 7774 ND2 ASN A 353 65.267 29.104 31.344 1.00 33.86 -0.369 N ATOM 7775 1HD2 ASN A 353 65.426 28.114 31.530 1.00 0.00 0.159 HD ATOM 7776 2HD2 ASN A 353 65.989 29.818 31.440 1.00 0.00 0.159 HD ATOM 7777 N TYR A 354 60.478 31.014 30.949 1.00 21.13 -0.337 N ATOM 7778 HN TYR A 354 60.482 31.051 31.968 1.00 0.00 0.164 HD ATOM 7779 CA TYR A 354 59.788 32.050 30.211 1.00 21.98 0.164 C ATOM 7780 C TYR A 354 60.728 32.874 29.341 1.00 24.12 0.251 C ATOM 7781 O TYR A 354 60.386 33.168 28.194 1.00 24.68 -0.271 OA ATOM 7782 CB TYR A 354 59.027 32.881 31.242 1.00 21.12 0.058 C ATOM 7783 CG TYR A 354 58.030 32.043 32.045 1.00 22.66 -0.020 A ATOM 7784 CD1 TYR A 354 56.980 31.325 31.427 1.00 24.95 -0.002 A ATOM 7785 CD2 TYR A 354 58.186 31.892 33.428 1.00 22.99 -0.002 A ATOM 7786 CE1 TYR A 354 56.127 30.491 32.166 1.00 26.56 0.024 A ATOM 7787 CE2 TYR A 354 57.352 31.062 34.173 1.00 22.93 0.024 A ATOM 7788 CZ TYR A 354 56.327 30.364 33.540 1.00 24.26 0.089 A ATOM 7789 OH TYR A 354 55.536 29.501 34.266 1.00 28.95 -0.359 OA ATOM 7790 HH TYR A 354 55.672 29.414 35.202 1.00 0.00 0.217 HD ATOM 7791 N GLY A 355 61.935 33.150 29.829 1.00 24.14 -0.336 N ATOM 7792 HN GLY A 355 62.169 32.866 30.780 1.00 0.00 0.164 HD ATOM 7793 CA GLY A 355 62.924 33.849 29.028 1.00 21.82 0.189 C ATOM 7794 C GLY A 355 63.366 32.950 27.876 1.00 25.62 0.253 C ATOM 7795 O GLY A 355 63.724 33.415 26.792 1.00 27.43 -0.270 OA ATOM 7796 N GLY A 356 63.320 31.635 28.109 1.00 27.74 -0.336 N ATOM 7797 HN GLY A 356 63.065 31.312 29.042 1.00 0.00 0.164 HD ATOM 7798 CA GLY A 356 63.619 30.645 27.087 1.00 24.47 0.189 C ATOM 7799 C GLY A 356 62.599 30.696 25.969 1.00 25.27 0.253 C ATOM 7800 O GLY A 356 62.952 30.716 24.784 1.00 23.55 -0.270 OA ATOM 7801 N ILE A 357 61.339 30.747 26.379 1.00 21.81 -0.337 N ATOM 7802 HN ILE A 357 61.157 30.690 27.381 1.00 0.00 0.164 HD ATOM 7803 CA ILE A 357 60.197 30.880 25.478 1.00 20.62 0.159 C ATOM 7804 C ILE A 357 60.252 32.215 24.739 1.00 22.24 0.251 C ATOM 7805 O ILE A 357 60.031 32.232 23.531 1.00 22.08 -0.271 OA ATOM 7806 CB ILE A 357 58.883 30.759 26.284 1.00 20.00 0.029 C ATOM 7807 CG1 ILE A 357 58.777 29.315 26.790 1.00 13.48 0.002 C ATOM 7808 CG2 ILE A 357 57.668 31.101 25.423 1.00 20.77 0.002 C ATOM 7809 CD1 ILE A 357 57.644 29.122 27.772 1.00 20.37 0.000 C ATOM 7810 N ALA A 358 60.616 33.299 25.412 1.00 21.70 -0.338 N ATOM 7811 HN ALA A 358 60.800 33.221 26.412 1.00 0.00 0.164 HD ATOM 7812 CA ALA A 358 60.760 34.592 24.769 1.00 25.05 0.159 C ATOM 7813 C ALA A 358 61.870 34.535 23.704 1.00 28.89 0.251 C ATOM 7814 O ALA A 358 61.682 34.991 22.570 1.00 27.61 -0.271 OA ATOM 7815 CB ALA A 358 61.082 35.625 25.826 1.00 26.58 0.034 C ATOM 7816 N LEU A 359 63.004 33.928 24.052 1.00 28.56 -0.338 N ATOM 7817 HN LEU A 359 63.095 33.563 25.000 1.00 0.00 0.164 HD ATOM 7818 CA LEU A 359 64.115 33.768 23.130 1.00 31.43 0.159 C ATOM 7819 C LEU A 359 63.660 32.910 21.930 1.00 33.41 0.251 C ATOM 7820 O LEU A 359 64.004 33.227 20.785 1.00 38.77 -0.271 OA ATOM 7821 CB LEU A 359 65.279 33.143 23.934 1.00 33.49 0.032 C ATOM 7822 CG LEU A 359 66.721 33.005 23.389 1.00 32.79 0.002 C ATOM 7823 CD1 LEU A 359 66.827 31.723 22.602 1.00 35.89 0.000 C ATOM 7824 CD2 LEU A 359 67.099 34.215 22.554 1.00 33.21 0.000 C ATOM 7825 N MET A 360 62.833 31.895 22.144 1.00 27.20 -0.337 N ATOM 7826 HN MET A 360 62.562 31.663 23.100 1.00 0.00 0.164 HD ATOM 7827 CA MET A 360 62.308 31.112 21.047 1.00 24.72 0.160 C ATOM 7828 C MET A 360 61.323 31.906 20.178 1.00 26.21 0.251 C ATOM 7829 O MET A 360 61.138 31.556 19.020 1.00 28.74 -0.271 OA ATOM 7830 CB MET A 360 61.621 29.873 21.595 1.00 23.63 0.043 C ATOM 7831 CG MET A 360 62.482 28.662 21.883 1.00 22.83 0.060 C ATOM 7832 SD MET A 360 61.517 27.297 22.560 1.00 25.33 -0.139 SA ATOM 7833 CE MET A 360 62.047 27.290 24.269 1.00 27.71 0.069 C ATOM 7834 N TRP A 361 60.687 32.960 20.658 1.00 24.19 -0.337 N ATOM 7835 HN TRP A 361 60.833 33.215 21.635 1.00 0.00 0.164 HD ATOM 7836 CA TRP A 361 59.784 33.776 19.852 1.00 23.74 0.164 C ATOM 7837 C TRP A 361 60.493 35.008 19.258 1.00 25.22 0.251 C ATOM 7838 O TRP A 361 59.887 35.833 18.556 1.00 27.73 -0.271 OA ATOM 7839 CB TRP A 361 58.594 34.166 20.765 1.00 21.61 0.060 C ATOM 7840 CG TRP A 361 57.682 33.029 21.135 1.00 24.39 -0.001 A ATOM 7841 CD1 TRP A 361 57.631 31.805 20.526 1.00 22.55 0.068 A ATOM 7842 CD2 TRP A 361 56.630 33.025 22.117 1.00 22.32 0.013 A ATOM 7843 NE1 TRP A 361 56.618 31.045 21.057 1.00 22.95 -0.352 N ATOM 7844 HE1 TRP A 361 56.378 30.098 20.764 1.00 0.00 0.166 HD ATOM 7845 CE2 TRP A 361 55.979 31.752 22.040 1.00 21.64 0.056 A ATOM 7846 CE3 TRP A 361 56.154 33.955 23.066 1.00 18.99 0.001 C ATOM 7847 CZ2 TRP A 361 54.889 31.399 22.861 1.00 19.86 0.017 A ATOM 7848 CZ3 TRP A 361 55.080 33.605 23.890 1.00 20.97 0.000 A ATOM 7849 CH2 TRP A 361 54.451 32.339 23.775 1.00 21.38 0.002 A ATOM 7850 N ARG A 362 61.781 35.155 19.544 1.00 26.58 -0.338 N ATOM 7851 HN ARG A 362 62.259 34.423 20.070 1.00 0.00 0.164 HD ATOM 7852 CA ARG A 362 62.531 36.331 19.129 1.00 24.50 0.159 C ATOM 7853 C ARG A 362 62.799 36.303 17.619 1.00 25.42 0.251 C ATOM 7854 O ARG A 362 62.888 37.382 17.019 1.00 23.30 -0.271 OA ATOM 7855 CB ARG A 362 63.816 36.366 19.944 1.00 22.09 0.034 C ATOM 7856 CG ARG A 362 64.740 37.537 19.695 1.00 24.19 0.027 C ATOM 7857 CD ARG A 362 64.134 38.870 20.041 1.00 27.94 0.116 C ATOM 7858 NE ARG A 362 65.024 39.936 19.587 1.00 34.29 -0.212 N ATOM 7859 HE ARG A 362 65.667 40.329 20.275 1.00 0.00 0.178 HD ATOM 7860 CZ ARG A 362 65.071 40.444 18.348 1.00 36.71 0.666 C ATOM 7861 NH1 ARG A 362 64.284 40.027 17.365 1.00 39.26 -0.235 N ATOM 7862 1HH1 ARG A 362 64.320 40.414 16.422 1.00 0.00 0.174 HD ATOM 7863 2HH1 ARG A 362 63.613 39.292 17.587 1.00 0.00 0.174 HD ATOM 7864 NH2 ARG A 362 65.940 41.396 18.060 1.00 41.80 -0.235 N ATOM 7865 1HH2 ARG A 362 65.976 41.783 17.117 1.00 0.00 0.174 HD ATOM 7866 2HH2 ARG A 362 66.545 41.717 18.816 1.00 0.00 0.174 HD ATOM 7867 N GLY A 363 62.898 35.121 17.001 1.00 21.84 -0.336 N ATOM 7868 HN GLY A 363 62.784 34.265 17.543 1.00 0.00 0.164 HD ATOM 7869 CA GLY A 363 63.162 35.029 15.587 1.00 22.02 0.189 C ATOM 7870 C GLY A 363 62.481 33.821 15.009 1.00 24.74 0.253 C ATOM 7871 O GLY A 363 61.971 32.991 15.756 1.00 27.29 -0.270 OA ATOM 7872 N GLY A 364 62.461 33.686 13.695 1.00 24.68 -0.336 N ATOM 7873 HN GLY A 364 62.884 34.412 13.116 1.00 0.00 0.164 HD ATOM 7874 CA GLY A 364 61.853 32.532 13.049 1.00 20.20 0.189 C ATOM 7875 C GLY A 364 60.347 32.663 12.975 1.00 21.92 0.253 C ATOM 7876 O GLY A 364 59.768 32.684 11.892 1.00 21.24 -0.270 OA ATOM 7877 N CYS A 365 59.711 32.774 14.125 1.00 22.74 -0.337 N ATOM 7878 HN CYS A 365 60.257 32.802 14.986 1.00 0.00 0.164 HD ATOM 7879 CA CYS A 365 58.271 32.857 14.212 1.00 26.50 0.171 C ATOM 7880 C CYS A 365 57.690 34.199 13.740 1.00 29.19 0.252 C ATOM 7881 O CYS A 365 58.344 35.241 13.666 1.00 33.30 -0.271 OA ATOM 7882 CB CYS A 365 57.887 32.551 15.663 1.00 21.23 0.100 C ATOM 7883 SG CYS A 365 58.229 33.829 16.888 1.00 27.15 -0.080 SA ATOM 7884 N ILE A 366 56.405 34.143 13.426 1.00 29.47 -0.337 N ATOM 7885 HN ILE A 366 55.945 33.237 13.517 1.00 0.00 0.164 HD ATOM 7886 CA ILE A 366 55.584 35.262 12.960 1.00 28.88 0.159 C ATOM 7887 C ILE A 366 55.666 36.444 13.937 1.00 28.60 0.251 C ATOM 7888 O ILE A 366 55.384 37.596 13.602 1.00 30.83 -0.271 OA ATOM 7889 CB ILE A 366 54.118 34.781 12.801 1.00 25.85 0.029 C ATOM 7890 CG1 ILE A 366 54.045 33.490 11.944 1.00 25.76 0.002 C ATOM 7891 CG2 ILE A 366 53.303 35.864 12.137 1.00 21.66 0.002 C ATOM 7892 CD1 ILE A 366 54.117 33.497 10.433 1.00 28.89 0.000 C ATOM 7893 N ILE A 367 55.704 36.194 15.252 1.00 27.76 -0.338 N ATOM 7894 HN ILE A 367 55.830 35.246 15.606 1.00 0.00 0.164 HD ATOM 7895 CA ILE A 367 55.558 37.338 16.170 1.00 25.92 0.159 C ATOM 7896 C ILE A 367 56.857 38.049 16.522 1.00 25.43 0.251 C ATOM 7897 O ILE A 367 56.808 38.945 17.379 1.00 28.27 -0.271 OA ATOM 7898 CB ILE A 367 54.849 36.970 17.522 1.00 25.32 0.029 C ATOM 7899 CG1 ILE A 367 55.531 35.871 18.305 1.00 23.11 0.002 C ATOM 7900 CG2 ILE A 367 53.450 36.528 17.172 1.00 27.42 0.002 C ATOM 7901 CD1 ILE A 367 54.846 35.660 19.627 1.00 22.82 0.000 C ATOM 7902 N ARG A 368 57.928 37.636 15.838 1.00 20.06 -0.338 N ATOM 7903 HN ARG A 368 57.800 36.944 15.100 1.00 0.00 0.164 HD ATOM 7904 CA ARG A 368 59.252 38.127 16.100 1.00 19.27 0.159 C ATOM 7905 C ARG A 368 59.289 39.660 16.049 1.00 19.42 0.251 C ATOM 7906 O ARG A 368 58.630 40.305 15.219 1.00 16.37 -0.271 OA ATOM 7907 CB ARG A 368 60.192 37.482 15.070 1.00 19.74 0.034 C ATOM 7908 CG ARG A 368 59.975 37.789 13.602 1.00 21.95 0.027 C ATOM 7909 CD ARG A 368 61.008 37.062 12.779 1.00 22.95 0.116 C ATOM 7910 NE ARG A 368 60.953 37.365 11.345 1.00 23.79 -0.212 N ATOM 7911 HE ARG A 368 61.532 38.136 11.011 1.00 0.00 0.178 HD ATOM 7912 CZ ARG A 368 60.213 36.722 10.436 1.00 28.84 0.666 C ATOM 7913 NH1 ARG A 368 59.410 35.696 10.762 1.00 27.24 -0.235 N ATOM 7914 1HH1 ARG A 368 58.845 35.205 10.068 1.00 0.00 0.174 HD ATOM 7915 2HH1 ARG A 368 59.315 35.420 11.739 1.00 0.00 0.174 HD ATOM 7916 NH2 ARG A 368 60.337 37.082 9.160 1.00 24.06 -0.235 N ATOM 7917 1HH2 ARG A 368 59.772 36.591 8.466 1.00 0.00 0.174 HD ATOM 7918 2HH2 ARG A 368 60.947 37.861 8.912 1.00 0.00 0.174 HD ATOM 7919 N SER A 369 60.026 40.202 17.023 1.00 17.13 -0.336 N ATOM 7920 HN SER A 369 60.482 39.566 17.677 1.00 0.00 0.164 HD ATOM 7921 CA SER A 369 60.228 41.625 17.222 1.00 21.94 0.189 C ATOM 7922 C SER A 369 61.257 41.793 18.328 1.00 22.80 0.253 C ATOM 7923 O SER A 369 61.438 40.924 19.184 1.00 21.50 -0.270 OA ATOM 7924 CB SER A 369 58.943 42.371 17.674 1.00 20.20 0.169 C ATOM 7925 OG SER A 369 58.437 41.867 18.905 1.00 33.91 -0.380 OA ATOM 7926 HG SER A 369 57.651 42.323 19.181 1.00 0.00 0.211 HD ATOM 7927 N VAL A 370 61.837 42.988 18.329 1.00 26.08 -0.337 N ATOM 7928 HN VAL A 370 61.612 43.629 17.568 1.00 0.00 0.164 HD ATOM 7929 CA VAL A 370 62.775 43.442 19.350 1.00 27.52 0.159 C ATOM 7930 C VAL A 370 62.131 43.295 20.746 1.00 27.91 0.251 C ATOM 7931 O VAL A 370 62.797 42.926 21.725 1.00 30.11 -0.271 OA ATOM 7932 CB VAL A 370 63.124 44.907 19.004 1.00 29.31 0.029 C ATOM 7933 CG1 VAL A 370 64.047 45.567 20.016 1.00 32.04 0.002 C ATOM 7934 CG2 VAL A 370 63.861 44.872 17.684 1.00 30.20 0.002 C ATOM 7935 N PHE A 371 60.816 43.504 20.780 1.00 26.44 -0.337 N ATOM 7936 HN PHE A 371 60.363 43.743 19.898 1.00 0.00 0.164 HD ATOM 7937 CA PHE A 371 59.961 43.423 21.961 1.00 27.60 0.164 C ATOM 7938 C PHE A 371 60.164 42.128 22.773 1.00 26.03 0.251 C ATOM 7939 O PHE A 371 60.274 42.192 24.004 1.00 23.34 -0.271 OA ATOM 7940 CB PHE A 371 58.512 43.593 21.438 1.00 29.12 0.058 C ATOM 7941 CG PHE A 371 57.452 43.823 22.471 1.00 30.51 -0.020 A ATOM 7942 CD1 PHE A 371 57.375 45.052 23.153 1.00 30.89 -0.004 A ATOM 7943 CD2 PHE A 371 56.596 42.774 22.846 1.00 29.73 -0.004 A ATOM 7944 CE1 PHE A 371 56.458 45.214 24.196 1.00 32.31 0.000 A ATOM 7945 CE2 PHE A 371 55.685 42.950 23.888 1.00 26.64 0.000 A ATOM 7946 CZ PHE A 371 55.616 44.164 24.563 1.00 29.36 0.000 A ATOM 7947 N LEU A 372 60.264 40.967 22.122 1.00 24.88 -0.338 N ATOM 7948 HN LEU A 372 60.173 40.962 21.106 1.00 0.00 0.164 HD ATOM 7949 CA LEU A 372 60.499 39.701 22.816 1.00 24.36 0.159 C ATOM 7950 C LEU A 372 61.835 39.706 23.573 1.00 26.46 0.251 C ATOM 7951 O LEU A 372 61.986 38.999 24.572 1.00 33.49 -0.271 OA ATOM 7952 CB LEU A 372 60.518 38.499 21.834 1.00 23.90 0.032 C ATOM 7953 CG LEU A 372 59.264 37.699 21.433 1.00 22.55 0.002 C ATOM 7954 CD1 LEU A 372 58.584 37.172 22.683 1.00 22.01 0.000 C ATOM 7955 CD2 LEU A 372 58.305 38.562 20.650 1.00 24.94 0.000 C ATOM 7956 N GLY A 373 62.784 40.491 23.070 1.00 25.36 -0.336 N ATOM 7957 HN GLY A 373 62.583 41.015 22.218 1.00 0.00 0.164 HD ATOM 7958 CA GLY A 373 64.093 40.634 23.680 1.00 25.76 0.189 C ATOM 7959 C GLY A 373 63.973 41.376 24.990 1.00 24.19 0.253 C ATOM 7960 O GLY A 373 64.595 41.003 25.988 1.00 24.98 -0.270 OA ATOM 7961 N LYS A 374 63.124 42.390 24.986 1.00 22.01 -0.337 N ATOM 7962 HN LYS A 374 62.667 42.667 24.117 1.00 0.00 0.164 HD ATOM 7963 CA LYS A 374 62.839 43.113 26.217 1.00 23.85 0.159 C ATOM 7964 C LYS A 374 62.143 42.174 27.202 1.00 22.92 0.251 C ATOM 7965 O LYS A 374 62.514 42.160 28.376 1.00 27.76 -0.271 OA ATOM 7966 CB LYS A 374 61.970 44.323 25.908 1.00 24.64 0.032 C ATOM 7967 CG LYS A 374 62.749 45.623 25.918 1.00 27.41 0.004 C ATOM 7968 CD LYS A 374 63.845 45.797 24.878 1.00 33.52 0.032 C ATOM 7969 CE LYS A 374 64.832 46.854 25.362 1.00 36.59 0.206 C ATOM 7970 NZ LYS A 374 65.562 46.410 26.595 1.00 39.09 -0.064 N ATOM 7971 HZ1 LYS A 374 66.222 47.117 26.919 1.00 0.00 0.275 HD ATOM 7972 HZ2 LYS A 374 66.021 45.511 26.451 1.00 0.00 0.275 HD ATOM 7973 HZ3 LYS A 374 64.913 46.141 27.335 1.00 0.00 0.275 HD ATOM 7974 N ILE A 375 61.232 41.322 26.752 1.00 18.32 -0.338 N ATOM 7975 HN ILE A 375 60.947 41.353 25.773 1.00 0.00 0.164 HD ATOM 7976 CA ILE A 375 60.637 40.341 27.652 1.00 20.98 0.159 C ATOM 7977 C ILE A 375 61.664 39.315 28.169 1.00 26.42 0.251 C ATOM 7978 O ILE A 375 61.546 38.940 29.342 1.00 29.65 -0.271 OA ATOM 7979 CB ILE A 375 59.478 39.650 26.927 1.00 17.29 0.029 C ATOM 7980 CG1 ILE A 375 58.461 40.758 26.730 1.00 16.42 0.002 C ATOM 7981 CG2 ILE A 375 58.871 38.471 27.698 1.00 12.67 0.002 C ATOM 7982 CD1 ILE A 375 57.278 40.412 25.905 1.00 15.43 0.000 C ATOM 7983 N LYS A 376 62.663 38.855 27.401 1.00 26.07 -0.338 N ATOM 7984 HN LYS A 376 62.709 39.149 26.425 1.00 0.00 0.164 HD ATOM 7985 CA LYS A 376 63.686 37.950 27.912 1.00 30.11 0.159 C ATOM 7986 C LYS A 376 64.450 38.674 29.031 1.00 28.65 0.251 C ATOM 7987 O LYS A 376 64.656 38.082 30.090 1.00 26.18 -0.271 OA ATOM 7988 CB LYS A 376 64.660 37.534 26.789 1.00 34.72 0.032 C ATOM 7989 CG LYS A 376 65.650 36.466 27.266 1.00 38.88 0.004 C ATOM 7990 CD LYS A 376 66.706 36.108 26.238 1.00 40.91 0.032 C ATOM 7991 CE LYS A 376 67.612 34.977 26.701 1.00 43.19 0.206 C ATOM 7992 NZ LYS A 376 68.468 35.306 27.874 1.00 44.47 -0.064 N ATOM 7993 HZ1 LYS A 376 69.075 34.548 28.184 1.00 0.00 0.275 HD ATOM 7994 HZ2 LYS A 376 67.894 35.639 28.649 1.00 0.00 0.275 HD ATOM 7995 HZ3 LYS A 376 69.017 36.145 27.687 1.00 0.00 0.275 HD ATOM 7996 N ASP A 377 64.798 39.946 28.843 1.00 30.07 -0.337 N ATOM 7997 HN ASP A 377 64.581 40.377 27.944 1.00 0.00 0.164 HD ATOM 7998 CA ASP A 377 65.473 40.759 29.853 1.00 31.83 0.170 C ATOM 7999 C ASP A 377 64.680 40.775 31.153 1.00 34.16 0.251 C ATOM 8000 O ASP A 377 65.238 40.476 32.223 1.00 36.89 -0.271 OA ATOM 8001 CB ASP A 377 65.643 42.207 29.375 1.00 34.83 0.129 C ATOM 8002 CG ASP A 377 66.614 42.451 28.228 1.00 37.84 0.188 C ATOM 8003 OD1 ASP A 377 67.314 41.512 27.778 1.00 37.95 -0.647 OA ATOM 8004 OD2 ASP A 377 66.678 43.613 27.774 1.00 40.42 -0.647 OA ATOM 8005 N ALA A 378 63.377 41.033 31.041 1.00 30.15 -0.338 N ATOM 8006 HN ALA A 378 62.991 41.232 30.118 1.00 0.00 0.164 HD ATOM 8007 CA ALA A 378 62.484 41.040 32.195 1.00 25.11 0.159 C ATOM 8008 C ALA A 378 62.566 39.734 32.997 1.00 26.62 0.251 C ATOM 8009 O ALA A 378 62.581 39.739 34.233 1.00 28.97 -0.271 OA ATOM 8010 CB ALA A 378 61.069 41.276 31.694 1.00 16.94 0.034 C ATOM 8011 N PHE A 379 62.673 38.609 32.307 1.00 28.26 -0.337 N ATOM 8012 HN PHE A 379 62.735 38.642 31.289 1.00 0.00 0.164 HD ATOM 8013 CA PHE A 379 62.703 37.336 32.987 1.00 29.24 0.164 C ATOM 8014 C PHE A 379 64.095 36.924 33.370 1.00 33.11 0.251 C ATOM 8015 O PHE A 379 64.253 36.098 34.265 1.00 37.02 -0.271 OA ATOM 8016 CB PHE A 379 62.069 36.245 32.104 1.00 30.77 0.058 C ATOM 8017 CG PHE A 379 60.547 36.233 32.119 1.00 29.87 -0.020 A ATOM 8018 CD1 PHE A 379 59.867 36.026 33.346 1.00 28.59 -0.004 A ATOM 8019 CD2 PHE A 379 59.788 36.588 30.978 1.00 24.65 -0.004 A ATOM 8020 CE1 PHE A 379 58.481 36.183 33.423 1.00 26.61 0.000 A ATOM 8021 CE2 PHE A 379 58.406 36.739 31.078 1.00 24.37 0.000 A ATOM 8022 CZ PHE A 379 57.756 36.541 32.295 1.00 25.60 0.000 A ATOM 8023 N ASP A 380 65.108 37.481 32.742 1.00 36.39 -0.337 N ATOM 8024 HN ASP A 380 64.929 38.155 31.998 1.00 0.00 0.164 HD ATOM 8025 CA ASP A 380 66.479 37.150 33.093 1.00 38.14 0.170 C ATOM 8026 C ASP A 380 66.834 37.775 34.433 1.00 38.66 0.251 C ATOM 8027 O ASP A 380 67.434 37.103 35.274 1.00 38.57 -0.271 OA ATOM 8028 CB ASP A 380 67.441 37.662 32.019 1.00 40.98 0.129 C ATOM 8029 CG ASP A 380 67.503 36.811 30.763 1.00 41.94 0.188 C ATOM 8030 OD1 ASP A 380 67.023 35.651 30.750 1.00 43.96 -0.647 OA ATOM 8031 OD2 ASP A 380 68.060 37.319 29.769 1.00 45.48 -0.647 OA ATOM 8032 N ARG A 381 66.441 39.040 34.620 1.00 39.10 -0.338 N ATOM 8033 HN ARG A 381 65.930 39.520 33.879 1.00 0.00 0.164 HD ATOM 8034 CA ARG A 381 66.727 39.745 35.859 1.00 40.23 0.159 C ATOM 8035 C ARG A 381 65.808 39.307 36.998 1.00 40.75 0.251 C ATOM 8036 O ARG A 381 66.163 39.505 38.172 1.00 41.49 -0.271 OA ATOM 8037 CB ARG A 381 66.635 41.265 35.639 1.00 39.49 0.034 C ATOM 8038 CG ARG A 381 65.372 41.899 35.140 1.00 39.56 0.027 C ATOM 8039 CD ARG A 381 65.694 43.364 34.933 1.00 43.84 0.116 C ATOM 8040 NE ARG A 381 64.616 44.082 34.248 1.00 49.20 -0.212 N ATOM 8041 HE ARG A 381 63.803 44.338 34.808 1.00 0.00 0.178 HD ATOM 8042 CZ ARG A 381 64.598 44.433 32.957 1.00 49.87 0.666 C ATOM 8043 NH1 ARG A 381 65.604 44.156 32.138 1.00 52.89 -0.235 N ATOM 8044 1HH1 ARG A 381 66.422 43.679 32.517 1.00 0.00 0.174 HD ATOM 8045 2HH1 ARG A 381 65.590 44.424 31.154 1.00 0.00 0.174 HD ATOM 8046 NH2 ARG A 381 63.537 45.052 32.465 1.00 49.21 -0.235 N ATOM 8047 1HH2 ARG A 381 62.763 45.265 33.095 1.00 0.00 0.174 HD ATOM 8048 2HH2 ARG A 381 63.523 45.320 31.481 1.00 0.00 0.174 HD ATOM 8049 N ASN A 382 64.635 38.753 36.704 1.00 39.82 -0.337 N ATOM 8050 HN ASN A 382 64.301 38.752 35.740 1.00 0.00 0.164 HD ATOM 8051 CA ASN A 382 63.829 38.150 37.748 1.00 42.05 0.169 C ATOM 8052 C ASN A 382 63.090 36.977 37.128 1.00 41.88 0.255 C ATOM 8053 O ASN A 382 62.014 37.152 36.557 1.00 43.33 -0.270 OA ATOM 8054 CB ASN A 382 62.835 39.164 38.331 1.00 47.10 0.119 C ATOM 8055 CG ASN A 382 61.960 38.599 39.449 1.00 50.92 0.230 C ATOM 8056 OD1 ASN A 382 61.932 37.389 39.737 1.00 52.53 -0.273 OA ATOM 8057 ND2 ASN A 382 61.213 39.485 40.102 1.00 53.79 -0.369 N ATOM 8058 1HD2 ASN A 382 61.236 40.477 39.866 1.00 0.00 0.159 HD ATOM 8059 2HD2 ASN A 382 60.629 39.108 40.848 1.00 0.00 0.159 HD ATOM 8060 N PRO A 383 63.643 35.752 37.210 1.00 43.08 -0.312 N ATOM 8061 CA PRO A 383 63.003 34.522 36.694 1.00 39.53 0.163 C ATOM 8062 C PRO A 383 61.639 34.211 37.302 1.00 35.08 0.251 C ATOM 8063 O PRO A 383 60.801 33.562 36.668 1.00 35.05 -0.271 OA ATOM 8064 CB PRO A 383 64.033 33.417 36.967 1.00 41.12 0.034 C ATOM 8065 CG PRO A 383 65.307 34.185 36.881 1.00 44.06 0.027 C ATOM 8066 CD PRO A 383 65.008 35.422 37.696 1.00 42.62 0.105 C ATOM 8067 N GLY A 384 61.426 34.651 38.533 1.00 32.22 -0.336 N ATOM 8068 HN GLY A 384 62.136 35.199 39.019 1.00 0.00 0.164 HD ATOM 8069 CA GLY A 384 60.171 34.340 39.172 1.00 32.88 0.189 C ATOM 8070 C GLY A 384 59.178 35.462 39.002 1.00 33.36 0.253 C ATOM 8071 O GLY A 384 58.254 35.541 39.815 1.00 39.13 -0.270 OA ATOM 8072 N LEU A 385 59.356 36.343 38.009 1.00 30.55 -0.337 N ATOM 8073 HN LEU A 385 60.152 36.217 37.384 1.00 0.00 0.164 HD ATOM 8074 CA LEU A 385 58.464 37.474 37.781 1.00 29.50 0.159 C ATOM 8075 C LEU A 385 57.021 36.996 37.604 1.00 29.84 0.251 C ATOM 8076 O LEU A 385 56.745 36.168 36.741 1.00 32.35 -0.271 OA ATOM 8077 CB LEU A 385 58.943 38.242 36.548 1.00 26.80 0.032 C ATOM 8078 CG LEU A 385 58.217 39.508 36.080 1.00 21.20 0.002 C ATOM 8079 CD1 LEU A 385 58.431 40.655 37.041 1.00 18.92 0.000 C ATOM 8080 CD2 LEU A 385 58.752 39.864 34.709 1.00 20.40 0.000 C ATOM 8081 N GLN A 386 56.139 37.517 38.462 1.00 31.09 -0.338 N ATOM 8082 HN GLN A 386 56.465 38.223 39.122 1.00 0.00 0.164 HD ATOM 8083 CA GLN A 386 54.737 37.129 38.504 1.00 34.98 0.160 C ATOM 8084 C GLN A 386 53.843 37.598 37.370 1.00 36.66 0.251 C ATOM 8085 O GLN A 386 52.824 36.959 37.063 1.00 38.48 -0.271 OA ATOM 8086 CB GLN A 386 54.130 37.593 39.816 1.00 40.35 0.042 C ATOM 8087 CG GLN A 386 54.097 36.387 40.735 1.00 52.41 0.090 C ATOM 8088 CD GLN A 386 53.426 36.644 42.073 1.00 57.27 0.227 C ATOM 8089 OE1 GLN A 386 54.100 36.762 43.101 1.00 58.00 -0.273 OA ATOM 8090 NE2 GLN A 386 52.098 36.737 42.088 1.00 58.07 -0.369 N ATOM 8091 1HE2 GLN A 386 51.647 36.910 42.987 1.00 0.00 0.159 HD ATOM 8092 2HE2 GLN A 386 51.541 36.640 41.239 1.00 0.00 0.159 HD ATOM 8093 N ASN A 387 54.189 38.759 36.816 1.00 33.77 -0.337 N ATOM 8094 HN ASN A 387 55.005 39.249 37.183 1.00 0.00 0.164 HD ATOM 8095 CA ASN A 387 53.457 39.360 35.711 1.00 25.68 0.169 C ATOM 8096 C ASN A 387 54.393 40.393 35.120 1.00 26.72 0.251 C ATOM 8097 O ASN A 387 55.058 41.112 35.866 1.00 27.58 -0.271 OA ATOM 8098 CB ASN A 387 52.198 40.045 36.206 1.00 19.59 0.119 C ATOM 8099 CG ASN A 387 51.283 40.466 35.088 1.00 20.88 0.230 C ATOM 8100 OD1 ASN A 387 51.651 41.246 34.212 1.00 22.05 -0.273 OA ATOM 8101 ND2 ASN A 387 50.057 40.008 35.107 1.00 23.35 -0.369 N ATOM 8102 1HD2 ASN A 387 49.752 39.361 35.834 1.00 0.00 0.159 HD ATOM 8103 2HD2 ASN A 387 49.437 40.293 34.349 1.00 0.00 0.159 HD ATOM 8104 N LEU A 388 54.387 40.460 33.803 1.00 25.79 -0.338 N ATOM 8105 HN LEU A 388 53.750 39.831 33.315 1.00 0.00 0.164 HD ATOM 8106 CA LEU A 388 55.196 41.339 32.977 1.00 25.93 0.159 C ATOM 8107 C LEU A 388 55.102 42.835 33.310 1.00 27.56 0.251 C ATOM 8108 O LEU A 388 56.100 43.555 33.221 1.00 30.64 -0.271 OA ATOM 8109 CB LEU A 388 54.775 41.089 31.551 1.00 27.82 0.032 C ATOM 8110 CG LEU A 388 55.788 41.335 30.471 1.00 32.39 0.002 C ATOM 8111 CD1 LEU A 388 56.920 40.312 30.640 1.00 34.35 0.000 C ATOM 8112 CD2 LEU A 388 55.106 41.251 29.114 1.00 27.44 0.000 C ATOM 8113 N LEU A 389 53.907 43.297 33.674 1.00 26.31 -0.338 N ATOM 8114 HN LEU A 389 53.133 42.632 33.695 1.00 0.00 0.164 HD ATOM 8115 CA LEU A 389 53.616 44.677 34.045 1.00 22.01 0.159 C ATOM 8116 C LEU A 389 54.312 45.097 35.336 1.00 24.18 0.251 C ATOM 8117 O LEU A 389 54.491 46.282 35.575 1.00 26.00 -0.271 OA ATOM 8118 CB LEU A 389 52.101 44.818 34.182 1.00 21.49 0.032 C ATOM 8119 CG LEU A 389 51.307 44.857 32.876 1.00 20.87 0.002 C ATOM 8120 CD1 LEU A 389 49.883 44.473 33.157 1.00 20.38 0.000 C ATOM 8121 CD2 LEU A 389 51.341 46.249 32.277 1.00 19.59 0.000 C ATOM 8122 N LEU A 390 54.701 44.152 36.182 1.00 26.61 -0.338 N ATOM 8123 HN LEU A 390 54.489 43.179 35.961 1.00 0.00 0.164 HD ATOM 8124 CA LEU A 390 55.418 44.449 37.414 1.00 30.79 0.159 C ATOM 8125 C LEU A 390 56.912 44.659 37.168 1.00 34.75 0.251 C ATOM 8126 O LEU A 390 57.664 44.955 38.096 1.00 42.21 -0.271 OA ATOM 8127 CB LEU A 390 55.191 43.303 38.396 1.00 30.56 0.032 C ATOM 8128 CG LEU A 390 54.069 43.443 39.436 1.00 29.58 0.002 C ATOM 8129 CD1 LEU A 390 52.778 43.944 38.799 1.00 31.48 0.000 C ATOM 8130 CD2 LEU A 390 53.884 42.077 40.106 1.00 29.52 0.000 C ATOM 8131 N ASP A 391 57.377 44.509 35.937 1.00 36.11 -0.337 N ATOM 8132 HN ASP A 391 56.737 44.197 35.207 1.00 0.00 0.164 HD ATOM 8133 CA ASP A 391 58.758 44.770 35.585 1.00 34.75 0.170 C ATOM 8134 C ASP A 391 58.873 46.257 35.226 1.00 35.51 0.252 C ATOM 8135 O ASP A 391 58.094 46.749 34.400 1.00 35.66 -0.271 OA ATOM 8136 CB ASP A 391 59.129 43.873 34.398 1.00 33.94 0.129 C ATOM 8137 CG ASP A 391 60.477 44.213 33.783 1.00 37.29 0.188 C ATOM 8138 OD1 ASP A 391 61.501 43.683 34.262 1.00 34.53 -0.647 OA ATOM 8139 OD2 ASP A 391 60.512 45.015 32.823 1.00 37.43 -0.647 OA ATOM 8140 N ASP A 392 59.919 46.929 35.704 1.00 35.85 -0.337 N ATOM 8141 HN ASP A 392 60.600 46.424 36.271 1.00 0.00 0.164 HD ATOM 8142 CA ASP A 392 60.141 48.354 35.458 1.00 33.95 0.170 C ATOM 8143 C ASP A 392 60.090 48.834 34.037 1.00 30.40 0.252 C ATOM 8144 O ASP A 392 59.530 49.904 33.846 1.00 33.15 -0.271 OA ATOM 8145 CB ASP A 392 61.482 48.813 36.021 1.00 39.13 0.129 C ATOM 8146 CG ASP A 392 61.513 48.843 37.539 1.00 44.22 0.188 C ATOM 8147 OD1 ASP A 392 60.456 48.635 38.188 1.00 44.89 -0.647 OA ATOM 8148 OD2 ASP A 392 62.611 49.073 38.090 1.00 46.23 -0.647 OA ATOM 8149 N PHE A 393 60.571 48.083 33.059 1.00 26.58 -0.337 N ATOM 8150 HN PHE A 393 60.991 47.181 33.282 1.00 0.00 0.164 HD ATOM 8151 CA PHE A 393 60.512 48.523 31.660 1.00 24.28 0.164 C ATOM 8152 C PHE A 393 59.065 48.695 31.177 1.00 25.68 0.251 C ATOM 8153 O PHE A 393 58.702 49.711 30.585 1.00 25.24 -0.271 OA ATOM 8154 CB PHE A 393 61.224 47.508 30.742 1.00 23.71 0.058 C ATOM 8155 CG PHE A 393 61.310 47.937 29.293 1.00 24.20 -0.020 A ATOM 8156 CD1 PHE A 393 62.253 48.908 28.897 1.00 24.31 -0.004 A ATOM 8157 CD2 PHE A 393 60.358 47.491 28.351 1.00 22.74 -0.004 A ATOM 8158 CE1 PHE A 393 62.231 49.418 27.589 1.00 30.45 0.000 A ATOM 8159 CE2 PHE A 393 60.334 47.998 27.054 1.00 21.69 0.000 A ATOM 8160 CZ PHE A 393 61.270 48.964 26.672 1.00 28.75 0.000 A ATOM 8161 N PHE A 394 58.251 47.699 31.488 1.00 23.97 -0.337 N ATOM 8162 HN PHE A 394 58.604 46.930 32.058 1.00 0.00 0.164 HD ATOM 8163 CA PHE A 394 56.874 47.669 31.043 1.00 26.16 0.164 C ATOM 8164 C PHE A 394 56.043 48.643 31.857 1.00 28.66 0.251 C ATOM 8165 O PHE A 394 55.207 49.358 31.288 1.00 31.08 -0.271 OA ATOM 8166 CB PHE A 394 56.353 46.234 31.143 1.00 22.76 0.058 C ATOM 8167 CG PHE A 394 57.174 45.363 30.226 1.00 22.40 -0.020 A ATOM 8168 CD1 PHE A 394 57.032 45.469 28.832 1.00 21.66 -0.004 A ATOM 8169 CD2 PHE A 394 58.206 44.555 30.739 1.00 22.57 -0.004 A ATOM 8170 CE1 PHE A 394 57.905 44.789 27.975 1.00 22.60 0.000 A ATOM 8171 CE2 PHE A 394 59.074 43.879 29.882 1.00 24.98 0.000 A ATOM 8172 CZ PHE A 394 58.927 43.996 28.498 1.00 24.41 0.000 A ATOM 8173 N LYS A 395 56.362 48.725 33.140 1.00 29.75 -0.338 N ATOM 8174 HN LYS A 395 57.071 48.087 33.502 1.00 0.00 0.164 HD ATOM 8175 CA LYS A 395 55.758 49.672 34.060 1.00 30.26 0.159 C ATOM 8176 C LYS A 395 55.914 51.062 33.441 1.00 29.05 0.251 C ATOM 8177 O LYS A 395 54.913 51.714 33.132 1.00 29.38 -0.271 OA ATOM 8178 CB LYS A 395 56.492 49.512 35.414 1.00 35.55 0.032 C ATOM 8179 CG LYS A 395 56.704 50.683 36.372 1.00 37.99 0.004 C ATOM 8180 CD LYS A 395 55.448 50.996 37.151 1.00 44.04 0.032 C ATOM 8181 CE LYS A 395 55.588 52.325 37.867 1.00 45.90 0.206 C ATOM 8182 NZ LYS A 395 55.432 53.459 36.920 1.00 50.83 -0.064 N ATOM 8183 HZ1 LYS A 395 55.526 54.353 37.402 1.00 0.00 0.275 HD ATOM 8184 HZ2 LYS A 395 54.554 53.400 36.404 1.00 0.00 0.275 HD ATOM 8185 HZ3 LYS A 395 56.079 53.385 36.135 1.00 0.00 0.275 HD ATOM 8186 N SER A 396 57.145 51.454 33.139 1.00 27.13 -0.336 N ATOM 8187 HN SER A 396 57.920 50.811 33.299 1.00 0.00 0.164 HD ATOM 8188 CA SER A 396 57.426 52.770 32.587 1.00 30.30 0.189 C ATOM 8189 C SER A 396 56.870 53.020 31.196 1.00 26.22 0.253 C ATOM 8190 O SER A 396 56.415 54.137 30.931 1.00 26.13 -0.270 OA ATOM 8191 CB SER A 396 58.938 52.990 32.582 1.00 30.72 0.169 C ATOM 8192 OG SER A 396 59.442 52.891 33.903 1.00 35.63 -0.380 OA ATOM 8193 HG SER A 396 60.382 53.028 33.900 1.00 0.00 0.211 HD ATOM 8194 N ALA A 397 56.899 52.006 30.340 1.00 25.26 -0.337 N ATOM 8195 HN ALA A 397 57.325 51.130 30.642 1.00 0.00 0.164 HD ATOM 8196 CA ALA A 397 56.350 52.082 28.984 1.00 26.59 0.159 C ATOM 8197 C ALA A 397 54.845 52.357 29.005 1.00 27.73 0.251 C ATOM 8198 O ALA A 397 54.389 53.332 28.404 1.00 29.96 -0.271 OA ATOM 8199 CB ALA A 397 56.642 50.770 28.274 1.00 26.76 0.034 C ATOM 8200 N VAL A 398 54.081 51.576 29.768 1.00 30.53 -0.338 N ATOM 8201 HN VAL A 398 54.526 50.826 30.297 1.00 0.00 0.164 HD ATOM 8202 CA VAL A 398 52.634 51.747 29.881 1.00 27.46 0.159 C ATOM 8203 C VAL A 398 52.362 53.118 30.505 1.00 30.60 0.251 C ATOM 8204 O VAL A 398 51.522 53.846 29.957 1.00 28.31 -0.271 OA ATOM 8205 CB VAL A 398 52.053 50.605 30.751 1.00 23.29 0.029 C ATOM 8206 CG1 VAL A 398 50.594 50.807 31.045 1.00 21.62 0.002 C ATOM 8207 CG2 VAL A 398 52.143 49.317 29.978 1.00 23.86 0.002 C ATOM 8208 N GLU A 399 53.105 53.482 31.566 1.00 34.05 -0.338 N ATOM 8209 HN GLU A 399 53.804 52.826 31.915 1.00 0.00 0.164 HD ATOM 8210 CA GLU A 399 52.963 54.768 32.245 1.00 40.85 0.160 C ATOM 8211 C GLU A 399 53.177 55.952 31.291 1.00 38.79 0.251 C ATOM 8212 O GLU A 399 52.459 56.958 31.367 1.00 41.10 -0.271 OA ATOM 8213 CB GLU A 399 53.966 54.862 33.410 1.00 46.93 0.043 C ATOM 8214 CG GLU A 399 53.811 56.126 34.277 1.00 56.49 0.100 C ATOM 8215 CD GLU A 399 54.891 56.333 35.334 1.00 61.90 0.185 C ATOM 8216 OE1 GLU A 399 56.098 56.203 35.017 1.00 64.82 -0.647 OA ATOM 8217 OE2 GLU A 399 54.532 56.626 36.495 1.00 63.32 -0.647 OA ATOM 8218 N ASN A 400 54.109 55.813 30.367 1.00 35.88 -0.337 N ATOM 8219 HN ASN A 400 54.655 54.951 30.350 1.00 0.00 0.164 HD ATOM 8220 CA ASN A 400 54.392 56.836 29.371 1.00 39.26 0.169 C ATOM 8221 C ASN A 400 53.282 56.952 28.321 1.00 40.26 0.251 C ATOM 8222 O ASN A 400 52.881 58.056 27.945 1.00 43.16 -0.271 OA ATOM 8223 CB ASN A 400 55.716 56.489 28.712 1.00 42.01 0.119 C ATOM 8224 CG ASN A 400 56.659 57.668 28.772 1.00 47.95 0.230 C ATOM 8225 OD1 ASN A 400 56.633 58.528 27.896 1.00 52.26 -0.273 OA ATOM 8226 ND2 ASN A 400 57.549 57.763 29.754 1.00 46.73 -0.369 N ATOM 8227 1HD2 ASN A 400 58.186 58.559 29.795 1.00 0.00 0.159 HD ATOM 8228 2HD2 ASN A 400 57.571 57.049 30.482 1.00 0.00 0.159 HD ATOM 8229 N CYS A 401 52.750 55.803 27.897 1.00 38.74 -0.337 N ATOM 8230 HN CYS A 401 53.098 54.940 28.313 1.00 0.00 0.164 HD ATOM 8231 CA CYS A 401 51.703 55.690 26.878 1.00 33.68 0.171 C ATOM 8232 C CYS A 401 50.280 56.030 27.288 1.00 33.08 0.252 C ATOM 8233 O CYS A 401 49.431 56.320 26.431 1.00 33.03 -0.271 OA ATOM 8234 CB CYS A 401 51.670 54.287 26.342 1.00 33.51 0.100 C ATOM 8235 SG CYS A 401 53.199 53.768 25.555 1.00 35.63 -0.080 SA ATOM 8236 N GLN A 402 50.034 55.943 28.590 1.00 33.31 -0.337 N ATOM 8237 HN GLN A 402 50.813 55.705 29.204 1.00 0.00 0.164 HD ATOM 8238 CA GLN A 402 48.733 56.163 29.205 1.00 33.43 0.160 C ATOM 8239 C GLN A 402 47.866 57.276 28.646 1.00 34.14 0.251 C ATOM 8240 O GLN A 402 46.688 57.040 28.353 1.00 39.25 -0.271 OA ATOM 8241 CB GLN A 402 48.881 56.439 30.685 1.00 34.19 0.042 C ATOM 8242 CG GLN A 402 48.369 55.295 31.520 1.00 36.28 0.090 C ATOM 8243 CD GLN A 402 47.941 55.807 32.869 1.00 35.90 0.227 C ATOM 8244 OE1 GLN A 402 46.751 55.908 33.144 1.00 34.50 -0.273 OA ATOM 8245 NE2 GLN A 402 48.881 56.160 33.723 1.00 39.44 -0.369 N ATOM 8246 1HE2 GLN A 402 48.591 56.507 34.637 1.00 0.00 0.159 HD ATOM 8247 2HE2 GLN A 402 49.871 56.076 33.494 1.00 0.00 0.159 HD ATOM 8248 N ASP A 403 48.420 58.457 28.450 1.00 33.42 -0.337 N ATOM 8249 HN ASP A 403 49.415 58.581 28.638 1.00 0.00 0.164 HD ATOM 8250 CA ASP A 403 47.638 59.585 27.971 1.00 35.90 0.170 C ATOM 8251 C ASP A 403 47.078 59.396 26.553 1.00 33.17 0.252 C ATOM 8252 O ASP A 403 45.859 59.485 26.317 1.00 28.52 -0.271 OA ATOM 8253 CB ASP A 403 48.518 60.821 28.046 1.00 42.44 0.129 C ATOM 8254 CG ASP A 403 47.846 61.883 28.869 1.00 48.94 0.188 C ATOM 8255 OD1 ASP A 403 46.942 62.561 28.325 1.00 52.67 -0.647 OA ATOM 8256 OD2 ASP A 403 48.221 62.026 30.054 1.00 53.30 -0.647 OA ATOM 8257 N SER A 404 48.011 59.068 25.675 1.00 29.86 -0.336 N ATOM 8258 HN SER A 404 48.970 58.975 26.009 1.00 0.00 0.164 HD ATOM 8259 CA SER A 404 47.755 58.833 24.268 1.00 32.67 0.189 C ATOM 8260 C SER A 404 46.737 57.721 24.090 1.00 31.77 0.254 C ATOM 8261 O SER A 404 45.738 57.937 23.405 1.00 34.41 -0.270 OA ATOM 8262 CB SER A 404 49.068 58.487 23.585 1.00 31.48 0.169 C ATOM 8263 OG SER A 404 49.889 59.644 23.607 1.00 28.45 -0.380 OA ATOM 8264 HG SER A 404 50.710 59.428 23.180 1.00 0.00 0.211 HD ATOM 8265 N TRP A 405 46.974 56.631 24.819 1.00 27.77 -0.337 N ATOM 8266 HN TRP A 405 47.819 56.614 25.390 1.00 0.00 0.164 HD ATOM 8267 CA TRP A 405 46.110 55.468 24.853 1.00 22.47 0.164 C ATOM 8268 C TRP A 405 44.701 55.891 25.278 1.00 21.42 0.251 C ATOM 8269 O TRP A 405 43.785 55.673 24.487 1.00 22.87 -0.271 OA ATOM 8270 CB TRP A 405 46.732 54.462 25.820 1.00 21.62 0.060 C ATOM 8271 CG TRP A 405 46.146 53.075 25.877 1.00 19.62 -0.001 A ATOM 8272 CD1 TRP A 405 45.351 52.435 24.961 1.00 17.47 0.068 A ATOM 8273 CD2 TRP A 405 46.451 52.097 26.884 1.00 18.29 0.013 A ATOM 8274 NE1 TRP A 405 45.162 51.127 25.338 1.00 16.32 -0.352 N ATOM 8275 HE1 TRP A 405 44.611 50.444 24.819 1.00 0.00 0.166 HD ATOM 8276 CE2 TRP A 405 45.821 50.873 26.513 1.00 14.54 0.056 A ATOM 8277 CE3 TRP A 405 47.222 52.153 28.071 1.00 18.21 0.001 C ATOM 8278 CZ2 TRP A 405 45.942 49.713 27.298 1.00 12.85 0.017 A ATOM 8279 CZ3 TRP A 405 47.331 50.992 28.837 1.00 16.06 0.000 A ATOM 8280 CH2 TRP A 405 46.698 49.794 28.444 1.00 9.81 0.002 A ATOM 8281 N ARG A 406 44.479 56.565 26.409 1.00 22.00 -0.338 N ATOM 8282 HN ARG A 406 45.266 56.782 27.020 1.00 0.00 0.164 HD ATOM 8283 CA ARG A 406 43.138 57.000 26.795 1.00 20.84 0.159 C ATOM 8284 C ARG A 406 42.520 57.931 25.757 1.00 24.70 0.251 C ATOM 8285 O ARG A 406 41.346 57.750 25.413 1.00 25.14 -0.271 OA ATOM 8286 CB ARG A 406 43.159 57.711 28.138 1.00 17.36 0.034 C ATOM 8287 CG ARG A 406 43.486 56.678 29.195 1.00 19.53 0.027 C ATOM 8288 CD ARG A 406 43.353 57.179 30.614 1.00 16.57 0.116 C ATOM 8289 NE ARG A 406 44.010 56.281 31.568 1.00 18.25 -0.212 N ATOM 8290 HE ARG A 406 44.927 56.579 31.902 1.00 0.00 0.178 HD ATOM 8291 CZ ARG A 406 43.556 55.112 32.060 1.00 16.10 0.666 C ATOM 8292 NH1 ARG A 406 42.393 54.580 31.734 1.00 13.86 -0.235 N ATOM 8293 1HH1 ARG A 406 41.815 55.092 31.068 1.00 0.00 0.174 HD ATOM 8294 2HH1 ARG A 406 42.049 53.695 32.107 1.00 0.00 0.174 HD ATOM 8295 NH2 ARG A 406 44.301 54.452 32.918 1.00 11.92 -0.235 N ATOM 8296 1HH2 ARG A 406 45.200 54.863 33.170 1.00 0.00 0.174 HD ATOM 8297 2HH2 ARG A 406 43.957 53.567 33.291 1.00 0.00 0.174 HD ATOM 8298 N ARG A 407 43.320 58.823 25.181 1.00 27.04 -0.338 N ATOM 8299 HN ARG A 407 44.300 58.857 25.463 1.00 0.00 0.164 HD ATOM 8300 CA ARG A 407 42.851 59.758 24.158 1.00 28.69 0.159 C ATOM 8301 C ARG A 407 42.446 59.055 22.847 1.00 27.57 0.251 C ATOM 8302 O ARG A 407 41.475 59.454 22.181 1.00 32.52 -0.271 OA ATOM 8303 CB ARG A 407 43.970 60.774 23.922 1.00 29.56 0.034 C ATOM 8304 CG ARG A 407 43.661 61.983 23.059 1.00 32.51 0.027 C ATOM 8305 CD ARG A 407 44.945 62.778 22.838 1.00 34.19 0.116 C ATOM 8306 NE ARG A 407 45.502 63.380 24.048 1.00 38.77 -0.212 N ATOM 8307 HE ARG A 407 44.863 63.913 24.638 1.00 0.00 0.178 HD ATOM 8308 CZ ARG A 407 46.772 63.294 24.450 1.00 44.72 0.666 C ATOM 8309 NH1 ARG A 407 47.688 62.624 23.763 1.00 46.01 -0.235 N ATOM 8310 1HH1 ARG A 407 48.658 62.558 24.070 1.00 0.00 0.174 HD ATOM 8311 2HH1 ARG A 407 47.392 62.152 22.909 1.00 0.00 0.174 HD ATOM 8312 NH2 ARG A 407 47.158 63.909 25.563 1.00 51.11 -0.235 N ATOM 8313 1HH2 ARG A 407 48.128 63.843 25.870 1.00 0.00 0.174 HD ATOM 8314 2HH2 ARG A 407 46.454 64.424 26.091 1.00 0.00 0.174 HD ATOM 8315 N ALA A 408 43.149 58.008 22.441 1.00 21.24 -0.338 N ATOM 8316 HN ALA A 408 43.945 57.702 23.001 1.00 0.00 0.164 HD ATOM 8317 CA ALA A 408 42.825 57.281 21.225 1.00 21.41 0.159 C ATOM 8318 C ALA A 408 41.550 56.454 21.441 1.00 22.07 0.251 C ATOM 8319 O ALA A 408 40.712 56.381 20.535 1.00 24.37 -0.271 OA ATOM 8320 CB ALA A 408 44.015 56.405 20.870 1.00 22.85 0.034 C ATOM 8321 N ILE A 409 41.352 55.862 22.620 1.00 23.29 -0.338 N ATOM 8322 HN ILE A 409 42.070 55.940 23.340 1.00 0.00 0.164 HD ATOM 8323 CA ILE A 409 40.134 55.104 22.909 1.00 21.36 0.159 C ATOM 8324 C ILE A 409 38.977 56.114 22.883 1.00 20.50 0.251 C ATOM 8325 O ILE A 409 38.074 55.907 22.066 1.00 24.09 -0.271 OA ATOM 8326 CB ILE A 409 40.103 54.448 24.309 1.00 23.17 0.029 C ATOM 8327 CG1 ILE A 409 41.363 53.642 24.607 1.00 24.96 0.002 C ATOM 8328 CG2 ILE A 409 38.901 53.535 24.359 1.00 24.45 0.002 C ATOM 8329 CD1 ILE A 409 41.666 52.423 23.801 1.00 25.54 0.000 C ATOM 8330 N SER A 410 38.989 57.201 23.656 1.00 18.82 -0.336 N ATOM 8331 HN SER A 410 39.806 57.381 24.240 1.00 0.00 0.164 HD ATOM 8332 CA SER A 410 37.878 58.139 23.695 1.00 22.72 0.189 C ATOM 8333 C SER A 410 37.574 58.730 22.315 1.00 21.62 0.254 C ATOM 8334 O SER A 410 36.390 58.843 21.977 1.00 23.65 -0.270 OA ATOM 8335 CB SER A 410 38.196 59.250 24.691 1.00 22.86 0.169 C ATOM 8336 OG SER A 410 39.473 59.759 24.347 1.00 36.83 -0.380 OA ATOM 8337 HG SER A 410 39.671 60.451 24.967 1.00 0.00 0.211 HD ATOM 8338 N THR A 411 38.569 59.071 21.506 1.00 18.63 -0.336 N ATOM 8339 HN THR A 411 39.534 58.996 21.827 1.00 0.00 0.164 HD ATOM 8340 CA THR A 411 38.288 59.550 20.165 1.00 20.22 0.186 C ATOM 8341 C THR A 411 37.672 58.429 19.295 1.00 19.64 0.253 C ATOM 8342 O THR A 411 36.702 58.694 18.561 1.00 17.29 -0.270 OA ATOM 8343 CB THR A 411 39.613 60.114 19.596 1.00 22.43 0.140 C ATOM 8344 OG1 THR A 411 40.059 61.202 20.423 1.00 29.58 -0.382 OA ATOM 8345 HG1 THR A 411 40.872 61.548 20.074 1.00 0.00 0.210 HD ATOM 8346 CG2 THR A 411 39.422 60.742 18.238 1.00 24.56 0.034 C ATOM 8347 N GLY A 412 38.118 57.175 19.409 1.00 17.93 -0.336 N ATOM 8348 HN GLY A 412 38.868 56.981 20.072 1.00 0.00 0.164 HD ATOM 8349 CA GLY A 412 37.573 56.067 18.619 1.00 16.19 0.189 C ATOM 8350 C GLY A 412 36.106 55.830 18.972 1.00 18.58 0.253 C ATOM 8351 O GLY A 412 35.229 55.710 18.097 1.00 19.27 -0.270 OA ATOM 8352 N VAL A 413 35.854 55.850 20.280 1.00 16.95 -0.337 N ATOM 8353 HN VAL A 413 36.651 55.935 20.911 1.00 0.00 0.164 HD ATOM 8354 CA VAL A 413 34.520 55.760 20.885 1.00 21.41 0.159 C ATOM 8355 C VAL A 413 33.625 56.878 20.361 1.00 25.19 0.251 C ATOM 8356 O VAL A 413 32.493 56.588 19.993 1.00 25.65 -0.271 OA ATOM 8357 CB VAL A 413 34.606 55.872 22.438 1.00 20.71 0.029 C ATOM 8358 CG1 VAL A 413 33.292 56.191 23.135 1.00 17.64 0.002 C ATOM 8359 CG2 VAL A 413 35.067 54.502 22.906 1.00 22.59 0.002 C ATOM 8360 N GLN A 414 34.110 58.114 20.309 1.00 27.69 -0.338 N ATOM 8361 HN GLN A 414 35.059 58.279 20.646 1.00 0.00 0.164 HD ATOM 8362 CA GLN A 414 33.347 59.249 19.791 1.00 33.38 0.160 C ATOM 8363 C GLN A 414 32.913 59.072 18.331 1.00 32.25 0.251 C ATOM 8364 O GLN A 414 31.758 59.319 17.982 1.00 34.36 -0.271 OA ATOM 8365 CB GLN A 414 34.187 60.516 19.890 1.00 37.41 0.042 C ATOM 8366 CG GLN A 414 33.396 61.720 20.325 1.00 44.62 0.090 C ATOM 8367 CD GLN A 414 33.137 61.677 21.817 1.00 48.66 0.227 C ATOM 8368 OE1 GLN A 414 33.963 62.185 22.582 1.00 51.48 -0.273 OA ATOM 8369 NE2 GLN A 414 32.015 61.109 22.247 1.00 46.89 -0.369 N ATOM 8370 1HE2 GLN A 414 31.333 60.689 21.615 1.00 0.00 0.159 HD ATOM 8371 2HE2 GLN A 414 31.841 61.080 23.252 1.00 0.00 0.159 HD ATOM 8372 N ALA A 415 33.872 58.672 17.505 1.00 29.48 -0.338 N ATOM 8373 HN ALA A 415 34.793 58.479 17.898 1.00 0.00 0.164 HD ATOM 8374 CA ALA A 415 33.689 58.493 16.075 1.00 26.95 0.159 C ATOM 8375 C ALA A 415 33.054 57.161 15.706 1.00 26.03 0.251 C ATOM 8376 O ALA A 415 32.762 56.971 14.528 1.00 28.42 -0.271 OA ATOM 8377 CB ALA A 415 35.053 58.641 15.425 1.00 28.21 0.034 C ATOM 8378 N GLY A 416 32.893 56.222 16.642 1.00 23.45 -0.336 N ATOM 8379 HN GLY A 416 33.245 56.410 17.581 1.00 0.00 0.164 HD ATOM 8380 CA GLY A 416 32.240 54.942 16.391 1.00 18.54 0.189 C ATOM 8381 C GLY A 416 33.101 53.879 15.719 1.00 18.39 0.253 C ATOM 8382 O GLY A 416 32.602 52.985 15.018 1.00 16.13 -0.270 OA ATOM 8383 N ILE A 417 34.410 53.963 15.893 1.00 19.09 -0.337 N ATOM 8384 HN ILE A 417 34.793 54.732 16.443 1.00 0.00 0.164 HD ATOM 8385 CA ILE A 417 35.310 52.982 15.317 1.00 17.67 0.160 C ATOM 8386 C ILE A 417 35.444 51.882 16.386 1.00 19.55 0.254 C ATOM 8387 O ILE A 417 35.756 52.157 17.559 1.00 21.96 -0.270 OA ATOM 8388 CB ILE A 417 36.701 53.631 14.961 1.00 19.72 0.029 C ATOM 8389 CG1 ILE A 417 36.644 54.381 13.618 1.00 21.71 0.002 C ATOM 8390 CG2 ILE A 417 37.735 52.537 14.738 1.00 19.78 0.002 C ATOM 8391 CD1 ILE A 417 35.802 55.637 13.526 1.00 26.97 0.000 C ATOM 8392 N PRO A 418 35.128 50.635 15.984 1.00 15.81 -0.312 N ATOM 8393 CA PRO A 418 35.171 49.487 16.874 1.00 17.35 0.163 C ATOM 8394 C PRO A 418 36.609 49.169 17.303 1.00 18.70 0.251 C ATOM 8395 O PRO A 418 37.496 48.975 16.449 1.00 19.40 -0.271 OA ATOM 8396 CB PRO A 418 34.466 48.421 16.039 1.00 16.14 0.034 C ATOM 8397 CG PRO A 418 34.960 48.731 14.652 1.00 10.62 0.027 C ATOM 8398 CD PRO A 418 34.693 50.200 14.633 1.00 16.48 0.105 C ATOM 8399 N MET A 419 36.893 49.146 18.597 1.00 14.68 -0.337 N ATOM 8400 HN MET A 419 36.164 49.362 19.277 1.00 0.00 0.164 HD ATOM 8401 CA MET A 419 38.234 48.816 19.060 1.00 16.20 0.160 C ATOM 8402 C MET A 419 38.198 47.665 20.058 1.00 21.62 0.254 C ATOM 8403 O MET A 419 38.721 47.840 21.156 1.00 22.19 -0.270 OA ATOM 8404 CB MET A 419 38.871 50.061 19.681 1.00 14.80 0.043 C ATOM 8405 CG MET A 419 39.057 51.147 18.637 1.00 17.33 0.060 C ATOM 8406 SD MET A 419 39.247 52.760 19.383 1.00 21.71 -0.139 SA ATOM 8407 CE MET A 419 37.715 52.785 20.305 1.00 8.55 0.069 C ATOM 8408 N PRO A 420 37.680 46.441 19.752 1.00 24.45 -0.312 N ATOM 8409 CA PRO A 420 37.538 45.355 20.757 1.00 20.98 0.163 C ATOM 8410 C PRO A 420 38.800 45.040 21.559 1.00 19.67 0.251 C ATOM 8411 O PRO A 420 38.755 44.835 22.769 1.00 20.80 -0.271 OA ATOM 8412 CB PRO A 420 37.006 44.150 19.940 1.00 20.42 0.034 C ATOM 8413 CG PRO A 420 37.433 44.481 18.557 1.00 18.92 0.027 C ATOM 8414 CD PRO A 420 37.183 45.962 18.443 1.00 19.17 0.105 C ATOM 8415 N CYS A 421 39.956 45.085 20.922 1.00 19.34 -0.337 N ATOM 8416 HN CYS A 421 39.978 45.323 19.931 1.00 0.00 0.164 HD ATOM 8417 CA CYS A 421 41.200 44.797 21.623 1.00 21.16 0.171 C ATOM 8418 C CYS A 421 41.850 45.970 22.325 1.00 19.82 0.252 C ATOM 8419 O CYS A 421 42.403 45.752 23.405 1.00 21.50 -0.271 OA ATOM 8420 CB CYS A 421 42.177 44.157 20.637 1.00 20.54 0.100 C ATOM 8421 SG CYS A 421 41.633 42.460 20.344 1.00 22.41 -0.080 SA ATOM 8422 N PHE A 422 41.740 47.185 21.786 1.00 16.79 -0.337 N ATOM 8423 HN PHE A 422 41.255 47.289 20.895 1.00 0.00 0.164 HD ATOM 8424 CA PHE A 422 42.293 48.371 22.433 1.00 15.59 0.164 C ATOM 8425 C PHE A 422 41.494 48.655 23.700 1.00 16.85 0.251 C ATOM 8426 O PHE A 422 42.089 48.967 24.745 1.00 21.01 -0.271 OA ATOM 8427 CB PHE A 422 42.206 49.633 21.565 1.00 16.06 0.058 C ATOM 8428 CG PHE A 422 43.320 49.936 20.568 1.00 20.76 -0.020 A ATOM 8429 CD1 PHE A 422 44.376 49.045 20.298 1.00 19.50 -0.004 A ATOM 8430 CD2 PHE A 422 43.283 51.147 19.835 1.00 23.30 -0.004 A ATOM 8431 CE1 PHE A 422 45.351 49.340 19.343 1.00 15.92 0.000 A ATOM 8432 CE2 PHE A 422 44.267 51.436 18.877 1.00 21.99 0.000 A ATOM 8433 CZ PHE A 422 45.300 50.529 18.633 1.00 18.31 0.000 A ATOM 8434 N THR A 423 40.174 48.493 23.661 1.00 12.49 -0.336 N ATOM 8435 HN THR A 423 39.738 48.160 22.801 1.00 0.00 0.164 HD ATOM 8436 CA THR A 423 39.342 48.780 24.814 1.00 15.57 0.186 C ATOM 8437 C THR A 423 39.537 47.723 25.895 1.00 17.94 0.253 C ATOM 8438 O THR A 423 39.742 48.106 27.065 1.00 19.20 -0.270 OA ATOM 8439 CB THR A 423 37.857 48.839 24.427 1.00 14.97 0.140 C ATOM 8440 OG1 THR A 423 37.479 47.679 23.667 1.00 20.73 -0.382 OA ATOM 8441 HG1 THR A 423 36.560 47.715 23.428 1.00 0.00 0.210 HD ATOM 8442 CG2 THR A 423 37.614 50.093 23.610 1.00 17.60 0.034 C ATOM 8443 N THR A 424 39.563 46.432 25.508 1.00 14.34 -0.336 N ATOM 8444 HN THR A 424 39.476 46.185 24.522 1.00 0.00 0.164 HD ATOM 8445 CA THR A 424 39.717 45.392 26.522 1.00 14.63 0.186 C ATOM 8446 C THR A 424 41.092 45.491 27.182 1.00 13.85 0.253 C ATOM 8447 O THR A 424 41.180 45.208 28.378 1.00 15.76 -0.270 OA ATOM 8448 CB THR A 424 39.469 43.942 25.902 1.00 14.76 0.140 C ATOM 8449 OG1 THR A 424 39.259 43.048 27.009 1.00 12.94 -0.382 OA ATOM 8450 HG1 THR A 424 38.554 43.380 27.552 1.00 0.00 0.210 HD ATOM 8451 CG2 THR A 424 40.602 43.409 25.030 1.00 7.32 0.034 C ATOM 8452 N ALA A 425 42.130 45.966 26.497 1.00 8.82 -0.337 N ATOM 8453 HN ALA A 425 42.010 46.235 25.520 1.00 0.00 0.164 HD ATOM 8454 CA ALA A 425 43.439 46.106 27.131 1.00 11.76 0.159 C ATOM 8455 C ALA A 425 43.390 47.188 28.204 1.00 11.46 0.251 C ATOM 8456 O ALA A 425 43.935 46.985 29.286 1.00 7.45 -0.271 OA ATOM 8457 CB ALA A 425 44.474 46.457 26.081 1.00 11.55 0.034 C ATOM 8458 N LEU A 426 42.702 48.307 27.948 1.00 17.99 -0.338 N ATOM 8459 HN LEU A 426 42.229 48.414 27.051 1.00 0.00 0.164 HD ATOM 8460 CA LEU A 426 42.621 49.372 28.936 1.00 19.75 0.159 C ATOM 8461 C LEU A 426 41.770 48.866 30.082 1.00 18.83 0.251 C ATOM 8462 O LEU A 426 42.222 49.045 31.216 1.00 23.25 -0.271 OA ATOM 8463 CB LEU A 426 41.992 50.661 28.358 1.00 19.97 0.032 C ATOM 8464 CG LEU A 426 42.138 51.941 29.220 1.00 19.52 0.002 C ATOM 8465 CD1 LEU A 426 43.599 52.190 29.563 1.00 16.64 0.000 C ATOM 8466 CD2 LEU A 426 41.598 53.126 28.455 1.00 16.92 0.000 C ATOM 8467 N SER A 427 40.634 48.214 29.847 1.00 17.77 -0.336 N ATOM 8468 HN SER A 427 40.325 48.118 28.880 1.00 0.00 0.164 HD ATOM 8469 CA SER A 427 39.802 47.626 30.901 1.00 18.54 0.189 C ATOM 8470 C SER A 427 40.568 46.682 31.833 1.00 18.28 0.254 C ATOM 8471 O SER A 427 40.448 46.793 33.062 1.00 20.59 -0.270 OA ATOM 8472 CB SER A 427 38.660 46.881 30.237 1.00 22.23 0.169 C ATOM 8473 OG SER A 427 37.939 47.721 29.342 1.00 24.29 -0.380 OA ATOM 8474 HG SER A 427 37.224 47.254 28.926 1.00 0.00 0.211 HD ATOM 8475 N PHE A 428 41.386 45.812 31.256 1.00 19.34 -0.337 N ATOM 8476 HN PHE A 428 41.427 45.788 30.237 1.00 0.00 0.164 HD ATOM 8477 CA PHE A 428 42.229 44.890 32.004 1.00 20.19 0.164 C ATOM 8478 C PHE A 428 43.257 45.717 32.768 1.00 20.30 0.251 C ATOM 8479 O PHE A 428 43.404 45.483 33.959 1.00 21.54 -0.271 OA ATOM 8480 CB PHE A 428 42.950 43.912 31.064 1.00 17.68 0.058 C ATOM 8481 CG PHE A 428 43.780 42.908 31.809 1.00 16.51 -0.020 A ATOM 8482 CD1 PHE A 428 43.161 41.834 32.471 1.00 19.18 -0.004 A ATOM 8483 CD2 PHE A 428 45.163 43.102 31.962 1.00 18.70 -0.004 A ATOM 8484 CE1 PHE A 428 43.915 40.981 33.271 1.00 15.31 0.000 A ATOM 8485 CE2 PHE A 428 45.910 42.246 32.762 1.00 17.14 0.000 A ATOM 8486 CZ PHE A 428 45.283 41.186 33.419 1.00 19.19 0.000 A ATOM 8487 N TYR A 429 43.947 46.668 32.154 1.00 20.63 -0.337 N ATOM 8488 HN TYR A 429 43.781 46.819 31.159 1.00 0.00 0.164 HD ATOM 8489 CA TYR A 429 44.932 47.510 32.826 1.00 20.33 0.164 C ATOM 8490 C TYR A 429 44.354 48.208 34.065 1.00 20.33 0.251 C ATOM 8491 O TYR A 429 44.925 48.106 35.159 1.00 21.53 -0.271 OA ATOM 8492 CB TYR A 429 45.473 48.583 31.875 1.00 17.11 0.058 C ATOM 8493 CG TYR A 429 46.609 49.351 32.529 1.00 21.30 -0.020 A ATOM 8494 CD1 TYR A 429 47.734 48.648 33.013 1.00 21.39 -0.002 A ATOM 8495 CD2 TYR A 429 46.469 50.718 32.843 1.00 21.09 -0.002 A ATOM 8496 CE1 TYR A 429 48.704 49.294 33.786 1.00 24.81 0.024 A ATOM 8497 CE2 TYR A 429 47.430 51.367 33.615 1.00 24.70 0.024 A ATOM 8498 CZ TYR A 429 48.544 50.651 34.099 1.00 25.20 0.089 A ATOM 8499 OH TYR A 429 49.473 51.280 34.919 1.00 23.89 -0.359 OA ATOM 8500 HH TYR A 429 49.365 52.200 35.131 1.00 0.00 0.217 HD ATOM 8501 N ASP A 430 43.222 48.873 33.919 1.00 14.57 -0.337 N ATOM 8502 HN ASP A 430 42.795 48.932 32.994 1.00 0.00 0.164 HD ATOM 8503 CA ASP A 430 42.571 49.522 35.041 1.00 19.73 0.170 C ATOM 8504 C ASP A 430 41.988 48.526 36.052 1.00 19.94 0.252 C ATOM 8505 O ASP A 430 41.887 48.846 37.247 1.00 21.01 -0.271 OA ATOM 8506 CB ASP A 430 41.473 50.456 34.506 1.00 19.30 0.129 C ATOM 8507 CG ASP A 430 41.978 51.672 33.741 1.00 21.96 0.188 C ATOM 8508 OD1 ASP A 430 43.127 52.118 33.965 1.00 22.17 -0.647 OA ATOM 8509 OD2 ASP A 430 41.215 52.190 32.902 1.00 21.59 -0.647 OA ATOM 8510 N GLY A 431 41.622 47.331 35.594 1.00 18.82 -0.336 N ATOM 8511 HN GLY A 431 41.703 47.145 34.594 1.00 0.00 0.164 HD ATOM 8512 CA GLY A 431 41.112 46.282 36.458 1.00 16.68 0.189 C ATOM 8513 C GLY A 431 42.204 45.683 37.318 1.00 12.64 0.253 C ATOM 8514 O GLY A 431 42.028 45.556 38.524 1.00 11.76 -0.270 OA ATOM 8515 N TYR A 432 43.357 45.431 36.718 1.00 12.08 -0.337 N ATOM 8516 HN TYR A 432 43.453 45.687 35.735 1.00 0.00 0.164 HD ATOM 8517 CA TYR A 432 44.496 44.809 37.379 1.00 16.87 0.164 C ATOM 8518 C TYR A 432 45.115 45.739 38.411 1.00 18.04 0.251 C ATOM 8519 O TYR A 432 45.603 45.272 39.429 1.00 22.52 -0.271 OA ATOM 8520 CB TYR A 432 45.547 44.412 36.313 1.00 19.21 0.058 C ATOM 8521 CG TYR A 432 46.690 43.518 36.791 1.00 20.85 -0.020 A ATOM 8522 CD1 TYR A 432 46.428 42.177 37.158 1.00 22.33 -0.002 A ATOM 8523 CD2 TYR A 432 48.024 43.982 36.866 1.00 19.76 -0.002 A ATOM 8524 CE1 TYR A 432 47.451 41.339 37.608 1.00 17.54 0.024 A ATOM 8525 CE2 TYR A 432 49.055 43.142 37.311 1.00 18.89 0.024 A ATOM 8526 CZ TYR A 432 48.761 41.815 37.671 1.00 18.94 0.089 A ATOM 8527 OH TYR A 432 49.748 40.948 38.124 1.00 21.34 -0.359 OA ATOM 8528 HH TYR A 432 49.549 40.051 38.367 1.00 0.00 0.217 HD ATOM 8529 N ARG A 433 45.138 47.022 38.063 1.00 19.74 -0.338 N ATOM 8530 HN ARG A 433 44.815 47.252 37.123 1.00 0.00 0.164 HD ATOM 8531 CA ARG A 433 45.584 48.135 38.902 1.00 17.95 0.159 C ATOM 8532 C ARG A 433 44.792 48.231 40.199 1.00 20.36 0.251 C ATOM 8533 O ARG A 433 45.328 48.654 41.214 1.00 26.49 -0.271 OA ATOM 8534 CB ARG A 433 45.352 49.523 38.280 1.00 14.97 0.034 C ATOM 8535 CG ARG A 433 46.169 50.190 37.201 1.00 18.90 0.027 C ATOM 8536 CD ARG A 433 45.378 51.387 36.659 1.00 14.16 0.116 C ATOM 8537 NE ARG A 433 45.028 52.307 37.729 1.00 15.45 -0.212 N ATOM 8538 HE ARG A 433 45.625 52.298 38.556 1.00 0.00 0.178 HD ATOM 8539 CZ ARG A 433 44.003 53.162 37.736 1.00 20.89 0.666 C ATOM 8540 NH1 ARG A 433 43.151 53.294 36.726 1.00 18.50 -0.235 N ATOM 8541 1HH1 ARG A 433 43.295 52.713 35.900 1.00 0.00 0.174 HD ATOM 8542 2HH1 ARG A 433 42.368 53.947 36.731 1.00 0.00 0.174 HD ATOM 8543 NH2 ARG A 433 43.817 53.914 38.806 1.00 26.05 -0.235 N ATOM 8544 1HH2 ARG A 433 44.471 53.813 39.582 1.00 0.00 0.174 HD ATOM 8545 2HH2 ARG A 433 43.034 54.567 38.811 1.00 0.00 0.174 HD ATOM 8546 N HIS A 434 43.491 47.992 40.185 1.00 22.68 -0.337 N ATOM 8547 HN HIS A 434 43.062 47.580 39.356 1.00 0.00 0.164 HD ATOM 8548 CA HIS A 434 42.664 48.312 41.343 1.00 20.50 0.165 C ATOM 8549 C HIS A 434 42.713 47.221 42.400 1.00 20.43 0.251 C ATOM 8550 O HIS A 434 42.392 46.065 42.109 1.00 21.05 -0.271 OA ATOM 8551 CB HIS A 434 41.210 48.523 40.884 1.00 21.27 0.077 C ATOM 8552 CG HIS A 434 40.875 49.886 40.396 1.00 19.20 0.054 A ATOM 8553 ND1 HIS A 434 41.303 50.441 39.221 1.00 19.66 -0.340 N ATOM 8554 HD1 HIS A 434 41.938 49.982 38.568 1.00 0.00 0.167 HD ATOM 8555 CD2 HIS A 434 40.067 50.815 40.943 1.00 21.13 0.086 A ATOM 8556 CE1 HIS A 434 40.793 51.643 39.038 1.00 23.58 0.151 A ATOM 8557 NE2 HIS A 434 40.039 51.885 40.083 1.00 21.93 -0.336 N ATOM 8558 HE2 HIS A 434 39.509 52.743 40.235 1.00 0.00 0.168 HD ATOM 8559 N ALA A 435 43.111 47.635 43.603 1.00 19.87 -0.338 N ATOM 8560 HN ALA A 435 43.374 48.614 43.712 1.00 0.00 0.164 HD ATOM 8561 CA ALA A 435 43.192 46.760 44.781 1.00 21.12 0.159 C ATOM 8562 C ALA A 435 41.785 46.306 45.220 1.00 23.26 0.251 C ATOM 8563 O ALA A 435 41.598 45.172 45.670 1.00 25.66 -0.271 OA ATOM 8564 CB ALA A 435 43.885 47.523 45.914 1.00 14.88 0.034 C ATOM 8565 N MET A 436 40.814 47.208 45.098 1.00 22.33 -0.337 N ATOM 8566 HN MET A 436 41.059 48.135 44.749 1.00 0.00 0.164 HD ATOM 8567 CA MET A 436 39.432 46.947 45.432 1.00 21.60 0.160 C ATOM 8568 C MET A 436 38.699 47.113 44.106 1.00 23.62 0.251 C ATOM 8569 O MET A 436 38.863 48.144 43.436 1.00 25.31 -0.271 OA ATOM 8570 CB MET A 436 38.929 47.972 46.429 1.00 24.84 0.043 C ATOM 8571 CG MET A 436 37.543 47.646 46.962 1.00 27.48 0.060 C ATOM 8572 SD MET A 436 37.590 46.082 47.851 1.00 26.41 -0.139 SA ATOM 8573 CE MET A 436 35.857 45.784 48.200 1.00 26.92 0.069 C ATOM 8574 N LEU A 437 37.906 46.120 43.734 1.00 24.29 -0.338 N ATOM 8575 HN LEU A 437 37.823 45.334 44.379 1.00 0.00 0.164 HD ATOM 8576 CA LEU A 437 37.131 46.033 42.485 1.00 22.34 0.160 C ATOM 8577 C LEU A 437 35.693 45.717 42.864 1.00 22.56 0.254 C ATOM 8578 O LEU A 437 35.485 45.071 43.892 1.00 25.24 -0.270 OA ATOM 8579 CB LEU A 437 37.636 44.899 41.571 1.00 16.40 0.032 C ATOM 8580 CG LEU A 437 38.815 45.114 40.619 1.00 17.78 0.002 C ATOM 8581 CD1 LEU A 437 39.137 43.782 39.962 1.00 14.07 0.000 C ATOM 8582 CD2 LEU A 437 38.470 46.183 39.570 1.00 12.60 0.000 C ATOM 8583 N PRO A 438 34.665 46.069 42.076 1.00 25.09 -0.312 N ATOM 8584 CA PRO A 438 33.267 45.924 42.499 1.00 23.28 0.163 C ATOM 8585 C PRO A 438 32.749 44.483 42.409 1.00 22.70 0.251 C ATOM 8586 O PRO A 438 31.544 44.247 42.347 1.00 22.95 -0.271 OA ATOM 8587 CB PRO A 438 32.569 46.946 41.597 1.00 24.34 0.034 C ATOM 8588 CG PRO A 438 33.283 46.677 40.310 1.00 25.66 0.027 C ATOM 8589 CD PRO A 438 34.725 46.645 40.707 1.00 25.80 0.105 C ATOM 8590 N ALA A 439 33.630 43.476 42.467 1.00 20.13 -0.338 N ATOM 8591 HN ALA A 439 34.622 43.692 42.567 1.00 0.00 0.164 HD ATOM 8592 CA ALA A 439 33.217 42.083 42.392 1.00 18.06 0.159 C ATOM 8593 C ALA A 439 32.618 41.635 43.732 1.00 20.17 0.251 C ATOM 8594 O ALA A 439 32.003 40.573 43.855 1.00 22.18 -0.271 OA ATOM 8595 CB ALA A 439 34.415 41.270 42.053 1.00 18.23 0.034 C ATOM 8596 N ASN A 440 32.747 42.446 44.766 1.00 20.20 -0.337 N ATOM 8597 HN ASN A 440 33.304 43.295 44.665 1.00 0.00 0.164 HD ATOM 8598 CA ASN A 440 32.116 42.161 46.045 1.00 21.47 0.169 C ATOM 8599 C ASN A 440 30.609 42.315 45.852 1.00 21.40 0.251 C ATOM 8600 O ASN A 440 29.850 41.528 46.438 1.00 23.62 -0.271 OA ATOM 8601 CB ASN A 440 32.632 43.120 47.143 1.00 22.61 0.119 C ATOM 8602 CG ASN A 440 32.517 44.605 46.919 1.00 25.02 0.230 C ATOM 8603 OD1 ASN A 440 32.471 45.084 45.789 1.00 25.87 -0.273 OA ATOM 8604 ND2 ASN A 440 32.535 45.355 47.992 1.00 30.37 -0.369 N ATOM 8605 1HD2 ASN A 440 32.573 44.957 48.930 1.00 0.00 0.159 HD ATOM 8606 2HD2 ASN A 440 32.457 46.361 47.840 1.00 0.00 0.159 HD ATOM 8607 N LEU A 441 30.157 43.213 44.974 1.00 17.97 -0.338 N ATOM 8608 HN LEU A 441 30.809 43.839 44.502 1.00 0.00 0.164 HD ATOM 8609 CA LEU A 441 28.734 43.297 44.692 1.00 19.11 0.159 C ATOM 8610 C LEU A 441 28.298 41.978 44.058 1.00 19.40 0.251 C ATOM 8611 O LEU A 441 27.286 41.465 44.527 1.00 25.30 -0.271 OA ATOM 8612 CB LEU A 441 28.448 44.483 43.763 1.00 17.91 0.032 C ATOM 8613 CG LEU A 441 26.999 44.828 43.415 1.00 17.95 0.002 C ATOM 8614 CD1 LEU A 441 26.186 45.106 44.666 1.00 18.77 0.000 C ATOM 8615 CD2 LEU A 441 27.002 46.048 42.527 1.00 15.35 0.000 C ATOM 8616 N ILE A 442 29.039 41.380 43.119 1.00 19.88 -0.338 N ATOM 8617 HN ILE A 442 29.882 41.854 42.797 1.00 0.00 0.164 HD ATOM 8618 CA ILE A 442 28.706 40.077 42.525 1.00 19.57 0.159 C ATOM 8619 C ILE A 442 28.613 38.988 43.589 1.00 21.02 0.251 C ATOM 8620 O ILE A 442 27.676 38.176 43.550 1.00 21.24 -0.271 OA ATOM 8621 CB ILE A 442 29.774 39.679 41.438 1.00 20.26 0.029 C ATOM 8622 CG1 ILE A 442 29.423 40.561 40.218 1.00 19.77 0.002 C ATOM 8623 CG2 ILE A 442 29.800 38.171 41.102 1.00 13.20 0.002 C ATOM 8624 CD1 ILE A 442 30.353 40.493 39.056 1.00 24.19 0.000 C ATOM 8625 N GLN A 443 29.549 38.990 44.537 1.00 18.90 -0.338 N ATOM 8626 HN GLN A 443 30.310 39.667 44.493 1.00 0.00 0.164 HD ATOM 8627 CA GLN A 443 29.496 38.033 45.638 1.00 20.38 0.160 C ATOM 8628 C GLN A 443 28.269 38.264 46.538 1.00 22.17 0.251 C ATOM 8629 O GLN A 443 27.667 37.263 46.961 1.00 22.07 -0.271 OA ATOM 8630 CB GLN A 443 30.776 38.125 46.451 1.00 19.51 0.042 C ATOM 8631 CG GLN A 443 31.930 37.383 45.790 1.00 24.74 0.090 C ATOM 8632 CD GLN A 443 31.799 35.859 45.797 1.00 27.99 0.227 C ATOM 8633 OE1 GLN A 443 31.429 35.226 44.804 1.00 28.00 -0.273 OA ATOM 8634 NE2 GLN A 443 32.125 35.232 46.918 1.00 27.05 -0.369 N ATOM 8635 1HE2 GLN A 443 32.431 35.755 47.739 1.00 0.00 0.159 HD ATOM 8636 2HE2 GLN A 443 32.038 34.216 46.923 1.00 0.00 0.159 HD ATOM 8637 N ALA A 444 27.854 39.520 46.776 1.00 19.54 -0.338 N ATOM 8638 HN ALA A 444 28.379 40.289 46.359 1.00 0.00 0.164 HD ATOM 8639 CA ALA A 444 26.690 39.845 47.600 1.00 19.32 0.159 C ATOM 8640 C ALA A 444 25.425 39.368 46.870 1.00 23.39 0.251 C ATOM 8641 O ALA A 444 24.561 38.721 47.487 1.00 27.66 -0.271 OA ATOM 8642 CB ALA A 444 26.630 41.344 47.846 1.00 13.25 0.034 C ATOM 8643 N GLN A 445 25.367 39.584 45.555 1.00 21.20 -0.338 N ATOM 8644 HN GLN A 445 26.142 40.084 45.120 1.00 0.00 0.164 HD ATOM 8645 CA GLN A 445 24.267 39.152 44.698 1.00 19.74 0.160 C ATOM 8646 C GLN A 445 24.123 37.633 44.723 1.00 23.84 0.251 C ATOM 8647 O GLN A 445 23.046 37.133 45.046 1.00 28.33 -0.271 OA ATOM 8648 CB GLN A 445 24.536 39.644 43.288 1.00 19.94 0.042 C ATOM 8649 CG GLN A 445 24.327 41.155 43.138 1.00 17.55 0.090 C ATOM 8650 CD GLN A 445 24.750 41.721 41.792 1.00 18.43 0.227 C ATOM 8651 OE1 GLN A 445 25.615 41.150 41.124 1.00 16.56 -0.273 OA ATOM 8652 NE2 GLN A 445 24.179 42.850 41.383 1.00 14.73 -0.369 N ATOM 8653 1HE2 GLN A 445 24.463 43.230 40.480 1.00 0.00 0.159 HD ATOM 8654 2HE2 GLN A 445 23.463 43.322 41.936 1.00 0.00 0.159 HD ATOM 8655 N ARG A 446 25.190 36.877 44.467 1.00 23.31 -0.338 N ATOM 8656 HN ARG A 446 26.067 37.345 44.239 1.00 0.00 0.164 HD ATOM 8657 CA ARG A 446 25.175 35.417 44.494 1.00 26.86 0.159 C ATOM 8658 C ARG A 446 24.706 34.803 45.822 1.00 29.56 0.251 C ATOM 8659 O ARG A 446 24.241 33.644 45.869 1.00 25.71 -0.271 OA ATOM 8660 CB ARG A 446 26.582 34.933 44.172 1.00 27.67 0.034 C ATOM 8661 CG ARG A 446 26.792 34.599 42.710 1.00 28.93 0.027 C ATOM 8662 CD ARG A 446 28.250 34.624 42.300 1.00 29.90 0.116 C ATOM 8663 NE ARG A 446 29.169 33.915 43.195 1.00 33.12 -0.212 N ATOM 8664 HE ARG A 446 29.777 34.500 43.768 1.00 0.00 0.178 HD ATOM 8665 CZ ARG A 446 29.308 32.593 43.352 1.00 35.92 0.666 C ATOM 8666 NH1 ARG A 446 28.587 31.722 42.672 1.00 37.27 -0.235 N ATOM 8667 1HH1 ARG A 446 27.916 32.085 41.995 1.00 0.00 0.174 HD ATOM 8668 2HH1 ARG A 446 28.693 30.715 42.792 1.00 0.00 0.174 HD ATOM 8669 NH2 ARG A 446 30.182 32.121 44.233 1.00 39.95 -0.235 N ATOM 8670 1HH2 ARG A 446 30.739 32.794 44.759 1.00 0.00 0.174 HD ATOM 8671 2HH2 ARG A 446 30.288 31.114 44.353 1.00 0.00 0.174 HD ATOM 8672 N ASP A 447 24.921 35.560 46.908 1.00 29.39 -0.337 N ATOM 8673 HN ASP A 447 25.355 36.476 46.794 1.00 0.00 0.164 HD ATOM 8674 CA ASP A 447 24.557 35.118 48.235 1.00 29.07 0.170 C ATOM 8675 C ASP A 447 23.092 35.422 48.502 1.00 33.06 0.252 C ATOM 8676 O ASP A 447 22.459 34.599 49.177 1.00 35.21 -0.271 OA ATOM 8677 CB ASP A 447 25.428 35.802 49.272 1.00 30.00 0.129 C ATOM 8678 CG ASP A 447 25.337 35.124 50.628 1.00 32.77 0.188 C ATOM 8679 OD1 ASP A 447 25.488 33.885 50.692 1.00 28.93 -0.647 OA ATOM 8680 OD2 ASP A 447 25.090 35.828 51.632 1.00 31.57 -0.647 OA ATOM 8681 N TYR A 448 22.574 36.519 47.948 1.00 33.71 -0.337 N ATOM 8682 HN TYR A 448 23.200 37.137 47.431 1.00 0.00 0.164 HD ATOM 8683 CA TYR A 448 21.168 36.887 48.038 1.00 30.98 0.164 C ATOM 8684 C TYR A 448 20.387 35.866 47.231 1.00 30.25 0.251 C ATOM 8685 O TYR A 448 19.422 35.324 47.773 1.00 33.16 -0.271 OA ATOM 8686 CB TYR A 448 20.911 38.297 47.455 1.00 32.43 0.058 C ATOM 8687 CG TYR A 448 19.595 39.017 47.765 1.00 35.84 -0.020 A ATOM 8688 CD1 TYR A 448 18.312 38.424 47.593 1.00 35.20 -0.002 A ATOM 8689 CD2 TYR A 448 19.647 40.347 48.220 1.00 36.24 -0.002 A ATOM 8690 CE1 TYR A 448 17.131 39.130 47.867 1.00 33.89 0.024 A ATOM 8691 CE2 TYR A 448 18.475 41.061 48.498 1.00 40.09 0.024 A ATOM 8692 CZ TYR A 448 17.212 40.455 48.323 1.00 38.63 0.089 A ATOM 8693 OH TYR A 448 16.052 41.162 48.634 1.00 42.84 -0.359 OA ATOM 8694 HH TYR A 448 16.107 42.059 48.943 1.00 0.00 0.217 HD ATOM 8695 N PHE A 449 20.789 35.492 46.019 1.00 31.77 -0.337 N ATOM 8696 HN PHE A 449 21.705 35.741 45.645 1.00 0.00 0.164 HD ATOM 8697 CA PHE A 449 19.821 34.697 45.262 1.00 29.84 0.164 C ATOM 8698 C PHE A 449 20.146 33.195 45.187 1.00 32.48 0.251 C ATOM 8699 O PHE A 449 19.296 32.388 44.778 1.00 37.76 -0.271 OA ATOM 8700 CB PHE A 449 19.671 35.263 43.811 1.00 25.24 0.058 C ATOM 8701 CG PHE A 449 20.848 35.267 42.861 1.00 20.18 -0.020 A ATOM 8702 CD1 PHE A 449 21.420 34.084 42.355 1.00 21.12 -0.004 A ATOM 8703 CD2 PHE A 449 21.351 36.487 42.418 1.00 18.70 -0.004 A ATOM 8704 CE1 PHE A 449 22.468 34.112 41.433 1.00 19.63 0.000 A ATOM 8705 CE2 PHE A 449 22.393 36.535 41.497 1.00 17.17 0.000 A ATOM 8706 CZ PHE A 449 22.945 35.350 41.010 1.00 17.34 0.000 A ATOM 8707 N GLY A 450 21.370 32.802 45.532 1.00 31.07 -0.336 N ATOM 8708 HN GLY A 450 22.062 33.480 45.850 1.00 0.00 0.164 HD ATOM 8709 CA GLY A 450 21.702 31.392 45.447 1.00 29.20 0.189 C ATOM 8710 C GLY A 450 22.521 30.894 46.607 1.00 28.44 0.253 C ATOM 8711 O GLY A 450 23.211 29.878 46.437 1.00 30.03 -0.270 OA ATOM 8712 N ALA A 451 22.488 31.685 47.689 1.00 23.78 -0.337 N ATOM 8713 HN ALA A 451 21.953 32.550 47.613 1.00 0.00 0.164 HD ATOM 8714 CA ALA A 451 23.144 31.425 48.963 1.00 22.73 0.159 C ATOM 8715 C ALA A 451 24.573 30.909 48.855 1.00 23.80 0.251 C ATOM 8716 O ALA A 451 25.014 30.132 49.695 1.00 28.07 -0.271 OA ATOM 8717 CB ALA A 451 22.267 30.439 49.742 1.00 25.97 0.034 C ATOM 8718 N HIS A 452 25.341 31.426 47.897 1.00 22.08 -0.337 N ATOM 8719 HN HIS A 452 24.979 32.189 47.324 1.00 0.00 0.164 HD ATOM 8720 CA HIS A 452 26.691 30.923 47.650 1.00 22.40 0.165 C ATOM 8721 C HIS A 452 27.819 31.184 48.652 1.00 24.01 0.251 C ATOM 8722 O HIS A 452 28.849 30.519 48.531 1.00 26.56 -0.271 OA ATOM 8723 CB HIS A 452 27.131 31.412 46.277 1.00 22.75 0.077 C ATOM 8724 CG HIS A 452 26.334 30.747 45.213 1.00 23.98 0.054 A ATOM 8725 ND1 HIS A 452 26.330 29.383 45.137 1.00 25.06 -0.340 N ATOM 8726 HD1 HIS A 452 26.913 28.769 45.706 1.00 0.00 0.167 HD ATOM 8727 CD2 HIS A 452 25.436 31.186 44.301 1.00 25.13 0.086 A ATOM 8728 CE1 HIS A 452 25.482 28.975 44.240 1.00 25.15 0.151 A ATOM 8729 NE2 HIS A 452 24.923 30.056 43.713 1.00 28.45 -0.336 N ATOM 8730 HE2 HIS A 452 24.215 30.049 42.978 1.00 0.00 0.168 HD ATOM 8731 N THR A 453 27.554 32.051 49.624 1.00 21.90 -0.336 N ATOM 8732 HN THR A 453 26.598 32.408 49.624 1.00 0.00 0.164 HD ATOM 8733 CA THR A 453 28.403 32.583 50.699 1.00 21.34 0.186 C ATOM 8734 C THR A 453 29.524 33.532 50.293 1.00 25.61 0.253 C ATOM 8735 O THR A 453 29.955 33.586 49.133 1.00 31.20 -0.270 OA ATOM 8736 CB THR A 453 29.053 31.459 51.610 1.00 17.76 0.140 C ATOM 8737 OG1 THR A 453 29.898 30.512 50.945 1.00 23.91 -0.382 OA ATOM 8738 HG1 THR A 453 30.287 29.839 51.491 1.00 0.00 0.210 HD ATOM 8739 CG2 THR A 453 27.902 30.742 52.258 1.00 12.51 0.034 C ATOM 8740 N TYR A 454 29.987 34.334 51.248 1.00 26.68 -0.337 N ATOM 8741 HN TYR A 454 29.610 34.260 52.193 1.00 0.00 0.164 HD ATOM 8742 CA TYR A 454 31.025 35.317 50.965 1.00 25.66 0.164 C ATOM 8743 C TYR A 454 32.019 35.427 52.126 1.00 25.96 0.251 C ATOM 8744 O TYR A 454 31.730 34.985 53.236 1.00 22.71 -0.271 OA ATOM 8745 CB TYR A 454 30.335 36.671 50.667 1.00 24.72 0.058 C ATOM 8746 CG TYR A 454 29.650 37.345 51.841 1.00 24.18 -0.020 A ATOM 8747 CD1 TYR A 454 30.390 38.190 52.701 1.00 28.14 -0.002 A ATOM 8748 CD2 TYR A 454 28.324 37.065 52.183 1.00 25.96 -0.002 A ATOM 8749 CE1 TYR A 454 29.836 38.724 53.860 1.00 26.96 0.024 A ATOM 8750 CE2 TYR A 454 27.752 37.593 53.344 1.00 25.98 0.024 A ATOM 8751 CZ TYR A 454 28.516 38.415 54.169 1.00 27.68 0.089 A ATOM 8752 OH TYR A 454 27.980 38.919 55.328 1.00 35.24 -0.359 OA ATOM 8753 HH TYR A 454 27.078 38.708 55.539 1.00 0.00 0.217 HD ATOM 8754 N GLU A 455 33.171 35.989 51.822 1.00 28.53 -0.338 N ATOM 8755 HN GLU A 455 33.310 36.275 50.853 1.00 0.00 0.164 HD ATOM 8756 CA GLU A 455 34.259 36.235 52.752 1.00 30.71 0.160 C ATOM 8757 C GLU A 455 34.255 37.709 53.103 1.00 32.58 0.251 C ATOM 8758 O GLU A 455 33.904 38.562 52.272 1.00 34.17 -0.271 OA ATOM 8759 CB GLU A 455 35.618 35.982 52.157 1.00 31.17 0.043 C ATOM 8760 CG GLU A 455 35.973 34.591 51.760 1.00 36.32 0.100 C ATOM 8761 CD GLU A 455 37.197 34.607 50.868 1.00 40.82 0.185 C ATOM 8762 OE1 GLU A 455 37.096 35.075 49.707 1.00 44.99 -0.647 OA ATOM 8763 OE2 GLU A 455 38.262 34.156 51.327 1.00 39.88 -0.647 OA ATOM 8764 N LEU A 456 34.715 37.958 54.318 1.00 32.97 -0.338 N ATOM 8765 HN LEU A 456 34.941 37.167 54.921 1.00 0.00 0.164 HD ATOM 8766 CA LEU A 456 34.914 39.296 54.836 1.00 29.88 0.159 C ATOM 8767 C LEU A 456 36.299 39.659 54.337 1.00 25.82 0.251 C ATOM 8768 O LEU A 456 37.184 38.822 54.170 1.00 24.36 -0.271 OA ATOM 8769 CB LEU A 456 34.825 39.217 56.366 1.00 33.02 0.032 C ATOM 8770 CG LEU A 456 33.614 39.800 57.166 1.00 32.95 0.002 C ATOM 8771 CD1 LEU A 456 32.358 39.828 56.321 1.00 27.75 0.000 C ATOM 8772 CD2 LEU A 456 33.484 39.010 58.463 1.00 36.31 0.000 C ATOM 8773 N LEU A 457 36.506 40.917 54.069 1.00 30.33 -0.338 N ATOM 8774 HN LEU A 457 35.755 41.589 54.228 1.00 0.00 0.164 HD ATOM 8775 CA LEU A 457 37.786 41.391 53.546 1.00 33.02 0.159 C ATOM 8776 C LEU A 457 38.902 41.179 54.574 1.00 38.33 0.251 C ATOM 8777 O LEU A 457 40.045 40.956 54.162 1.00 40.33 -0.271 OA ATOM 8778 CB LEU A 457 37.564 42.840 53.189 1.00 32.65 0.032 C ATOM 8779 CG LEU A 457 38.277 43.541 52.049 1.00 33.24 0.002 C ATOM 8780 CD1 LEU A 457 38.695 42.614 50.927 1.00 33.99 0.000 C ATOM 8781 CD2 LEU A 457 37.298 44.591 51.565 1.00 30.48 0.000 C ATOM 8782 N ALA A 458 38.604 41.260 55.880 1.00 40.92 -0.338 N ATOM 8783 HN ALA A 458 37.664 41.557 56.143 1.00 0.00 0.164 HD ATOM 8784 CA ALA A 458 39.557 40.944 56.952 1.00 41.34 0.159 C ATOM 8785 C ALA A 458 39.140 39.532 57.379 1.00 44.16 0.251 C ATOM 8786 O ALA A 458 38.044 39.300 57.892 1.00 46.29 -0.271 OA ATOM 8787 CB ALA A 458 39.403 41.939 58.104 1.00 41.13 0.034 C ATOM 8788 N LYS A 459 40.087 38.633 57.204 1.00 47.84 -0.338 N ATOM 8789 HN LYS A 459 41.003 38.994 56.936 1.00 0.00 0.164 HD ATOM 8790 CA LYS A 459 39.986 37.174 57.347 1.00 50.05 0.160 C ATOM 8791 C LYS A 459 39.101 36.625 56.243 1.00 48.05 0.254 C ATOM 8792 O LYS A 459 37.952 36.224 56.435 1.00 48.97 -0.270 OA ATOM 8793 CB LYS A 459 39.394 36.679 58.712 1.00 54.40 0.032 C ATOM 8794 CG LYS A 459 39.466 35.138 58.895 1.00 55.80 0.004 C ATOM 8795 CD LYS A 459 40.204 34.650 60.148 1.00 58.76 0.032 C ATOM 8796 CE LYS A 459 39.318 33.889 61.140 1.00 57.95 0.206 C ATOM 8797 NZ LYS A 459 38.229 34.742 61.706 1.00 59.17 -0.064 N ATOM 8798 HZ1 LYS A 459 37.639 34.235 62.366 1.00 0.00 0.275 HD ATOM 8799 HZ2 LYS A 459 37.671 35.164 60.964 1.00 0.00 0.275 HD ATOM 8800 HZ3 LYS A 459 38.609 35.589 62.128 1.00 0.00 0.275 HD ATOM 8801 N PRO A 460 39.683 36.572 55.036 1.00 48.54 -0.312 N ATOM 8802 CA PRO A 460 39.440 35.482 54.098 1.00 48.29 0.163 C ATOM 8803 C PRO A 460 39.573 34.113 54.772 1.00 48.00 0.251 C ATOM 8804 O PRO A 460 40.388 33.934 55.693 1.00 52.33 -0.271 OA ATOM 8805 CB PRO A 460 40.449 35.757 52.986 1.00 48.25 0.034 C ATOM 8806 CG PRO A 460 41.457 36.640 53.636 1.00 49.83 0.027 C ATOM 8807 CD PRO A 460 40.550 37.569 54.376 1.00 50.30 0.105 C ATOM 8808 N GLY A 461 38.741 33.186 54.322 1.00 42.53 -0.336 N ATOM 8809 HN GLY A 461 38.096 33.418 53.567 1.00 0.00 0.164 HD ATOM 8810 CA GLY A 461 38.728 31.853 54.878 1.00 41.92 0.189 C ATOM 8811 C GLY A 461 37.386 31.590 55.518 1.00 40.56 0.253 C ATOM 8812 O GLY A 461 36.802 30.542 55.251 1.00 40.53 -0.270 OA ATOM 8813 N GLN A 462 36.875 32.514 56.330 1.00 41.66 -0.337 N ATOM 8814 HN GLN A 462 37.428 33.342 56.552 1.00 0.00 0.164 HD ATOM 8815 CA GLN A 462 35.541 32.370 56.910 1.00 42.60 0.160 C ATOM 8816 C GLN A 462 34.508 32.679 55.830 1.00 43.84 0.251 C ATOM 8817 O GLN A 462 34.716 33.621 55.061 1.00 45.70 -0.271 OA ATOM 8818 CB GLN A 462 35.301 33.341 58.056 1.00 45.40 0.042 C ATOM 8819 CG GLN A 462 36.008 33.047 59.358 1.00 52.75 0.090 C ATOM 8820 CD GLN A 462 35.280 33.697 60.529 1.00 56.55 0.227 C ATOM 8821 OE1 GLN A 462 35.083 34.912 60.567 1.00 61.77 -0.273 OA ATOM 8822 NE2 GLN A 462 34.807 32.926 61.500 1.00 55.05 -0.369 N ATOM 8823 1HE2 GLN A 462 34.320 33.361 62.284 1.00 0.00 0.159 HD ATOM 8824 2HE2 GLN A 462 34.970 31.920 61.469 1.00 0.00 0.159 HD ATOM 8825 N PHE A 463 33.394 31.963 55.783 1.00 43.48 -0.337 N ATOM 8826 HN PHE A 463 33.256 31.224 56.473 1.00 0.00 0.164 HD ATOM 8827 CA PHE A 463 32.356 32.191 54.781 1.00 39.66 0.164 C ATOM 8828 C PHE A 463 31.045 32.333 55.518 1.00 40.27 0.251 C ATOM 8829 O PHE A 463 30.670 31.526 56.376 1.00 44.75 -0.271 OA ATOM 8830 CB PHE A 463 32.294 31.030 53.779 1.00 36.56 0.058 C ATOM 8831 CG PHE A 463 33.393 31.107 52.735 1.00 37.83 -0.020 A ATOM 8832 CD1 PHE A 463 34.679 30.565 52.973 1.00 35.92 -0.004 A ATOM 8833 CD2 PHE A 463 33.140 31.710 51.486 1.00 36.47 -0.004 A ATOM 8834 CE1 PHE A 463 35.678 30.620 51.999 1.00 32.82 0.000 A ATOM 8835 CE2 PHE A 463 34.153 31.760 50.517 1.00 37.18 0.000 A ATOM 8836 CZ PHE A 463 35.416 31.217 50.771 1.00 32.05 0.000 A ATOM 8837 N ILE A 464 30.418 33.440 55.196 1.00 41.09 -0.338 N ATOM 8838 HN ILE A 464 30.817 34.004 54.446 1.00 0.00 0.164 HD ATOM 8839 CA ILE A 464 29.197 33.929 55.824 1.00 38.06 0.159 C ATOM 8840 C ILE A 464 28.069 33.790 54.790 1.00 36.18 0.251 C ATOM 8841 O ILE A 464 28.308 33.723 53.580 1.00 34.78 -0.271 OA ATOM 8842 CB ILE A 464 29.317 35.459 56.218 1.00 36.73 0.029 C ATOM 8843 CG1 ILE A 464 30.729 35.816 56.729 1.00 36.21 0.002 C ATOM 8844 CG2 ILE A 464 28.280 35.771 57.291 1.00 38.94 0.002 C ATOM 8845 CD1 ILE A 464 31.239 35.147 57.992 1.00 39.08 0.000 C ATOM 8846 N HIS A 465 26.843 33.690 55.260 1.00 31.98 -0.337 N ATOM 8847 HN HIS A 465 26.714 33.501 56.254 1.00 0.00 0.164 HD ATOM 8848 CA HIS A 465 25.666 33.838 54.419 1.00 30.71 0.165 C ATOM 8849 C HIS A 465 24.805 34.769 55.270 1.00 32.66 0.251 C ATOM 8850 O HIS A 465 24.596 34.523 56.458 1.00 38.62 -0.271 OA ATOM 8851 CB HIS A 465 24.941 32.505 54.181 1.00 28.82 0.077 C ATOM 8852 CG HIS A 465 23.541 32.616 53.654 1.00 28.13 0.054 A ATOM 8853 ND1 HIS A 465 23.123 33.344 52.560 1.00 30.20 -0.340 N ATOM 8854 HD1 HIS A 465 23.754 33.865 51.951 1.00 0.00 0.167 HD ATOM 8855 CD2 HIS A 465 22.402 32.100 54.146 1.00 30.06 0.086 A ATOM 8856 CE1 HIS A 465 21.815 33.292 52.388 1.00 29.77 0.151 A ATOM 8857 NE2 HIS A 465 21.367 32.529 53.353 1.00 34.80 -0.336 N ATOM 8858 HE2 HIS A 465 20.386 32.287 53.496 1.00 0.00 0.168 HD ATOM 8859 N THR A 466 24.360 35.862 54.694 1.00 32.19 -0.336 N ATOM 8860 HN THR A 466 24.635 36.040 53.728 1.00 0.00 0.164 HD ATOM 8861 CA THR A 466 23.497 36.838 55.351 1.00 31.50 0.186 C ATOM 8862 C THR A 466 22.069 36.595 54.891 1.00 33.79 0.253 C ATOM 8863 O THR A 466 21.871 36.154 53.753 1.00 30.36 -0.270 OA ATOM 8864 CB THR A 466 24.028 38.224 54.950 1.00 30.07 0.140 C ATOM 8865 OG1 THR A 466 25.329 38.307 55.538 1.00 28.95 -0.382 OA ATOM 8866 HG1 THR A 466 25.657 39.163 55.290 1.00 0.00 0.210 HD ATOM 8867 CG2 THR A 466 23.188 39.381 55.407 1.00 27.62 0.034 C ATOM 8868 N ASN A 467 21.090 36.789 55.771 1.00 38.98 -0.337 N ATOM 8869 HN ASN A 467 21.313 36.988 56.746 1.00 0.00 0.164 HD ATOM 8870 CA ASN A 467 19.701 36.717 55.341 1.00 44.23 0.169 C ATOM 8871 C ASN A 467 19.468 38.146 54.894 1.00 42.28 0.251 C ATOM 8872 O ASN A 467 19.312 39.071 55.681 1.00 44.87 -0.271 OA ATOM 8873 CB ASN A 467 18.746 36.360 56.489 1.00 50.08 0.119 C ATOM 8874 CG ASN A 467 17.293 36.359 56.022 1.00 55.97 0.230 C ATOM 8875 OD1 ASN A 467 16.996 35.987 54.880 1.00 60.16 -0.273 OA ATOM 8876 ND2 ASN A 467 16.349 36.841 56.814 1.00 60.17 -0.369 N ATOM 8877 1HD2 ASN A 467 15.378 36.840 56.502 1.00 0.00 0.159 HD ATOM 8878 2HD2 ASN A 467 16.594 37.148 57.755 1.00 0.00 0.159 HD ATOM 8879 N TRP A 468 19.641 38.310 53.604 1.00 41.76 -0.337 N ATOM 8880 HN TRP A 468 19.870 37.505 53.021 1.00 0.00 0.164 HD ATOM 8881 CA TRP A 468 19.513 39.610 52.999 1.00 44.57 0.164 C ATOM 8882 C TRP A 468 18.059 40.043 52.925 1.00 51.09 0.251 C ATOM 8883 O TRP A 468 17.781 41.232 53.093 1.00 49.93 -0.271 OA ATOM 8884 CB TRP A 468 20.087 39.597 51.585 1.00 40.65 0.060 C ATOM 8885 CG TRP A 468 21.562 39.425 51.441 1.00 33.66 -0.001 A ATOM 8886 CD1 TRP A 468 22.233 38.252 51.262 1.00 34.05 0.068 A ATOM 8887 CD2 TRP A 468 22.541 40.472 51.454 1.00 29.89 0.013 A ATOM 8888 NE1 TRP A 468 23.578 38.506 51.161 1.00 31.95 -0.352 N ATOM 8889 HE1 TRP A 468 24.300 37.800 51.020 1.00 0.00 0.166 HD ATOM 8890 CE2 TRP A 468 23.803 39.847 51.278 1.00 28.34 0.056 A ATOM 8891 CE3 TRP A 468 22.489 41.876 51.603 1.00 28.84 0.001 C ATOM 8892 CZ2 TRP A 468 25.005 40.581 51.243 1.00 30.46 0.017 A ATOM 8893 CZ3 TRP A 468 23.685 42.603 51.570 1.00 31.21 0.000 A ATOM 8894 CH2 TRP A 468 24.930 41.955 51.392 1.00 32.18 0.002 A ATOM 8895 N THR A 469 17.173 39.058 52.696 1.00 58.46 -0.336 N ATOM 8896 HN THR A 469 17.502 38.094 52.752 1.00 0.00 0.164 HD ATOM 8897 CA THR A 469 15.761 39.287 52.370 1.00 64.75 0.186 C ATOM 8898 C THR A 469 15.032 40.297 53.286 1.00 69.20 0.253 C ATOM 8899 O THR A 469 14.327 41.200 52.785 1.00 70.16 -0.270 OA ATOM 8900 CB THR A 469 15.073 37.847 52.323 1.00 65.69 0.140 C ATOM 8901 OG1 THR A 469 14.252 37.845 51.137 1.00 66.78 -0.382 OA ATOM 8902 HG1 THR A 469 13.843 36.988 51.109 1.00 0.00 0.210 HD ATOM 8903 CG2 THR A 469 14.249 37.473 53.565 1.00 65.59 0.034 C ATOM 8904 N GLY A 470 15.318 40.225 54.588 1.00 70.40 -0.336 N ATOM 8905 HN GLY A 470 15.984 39.526 54.917 1.00 0.00 0.164 HD ATOM 8906 CA GLY A 470 14.701 41.119 55.539 1.00 72.38 0.189 C ATOM 8907 C GLY A 470 15.499 41.098 56.813 1.00 73.11 0.253 C ATOM 8908 O GLY A 470 15.776 40.026 57.357 1.00 73.60 -0.270 OA ATOM 8909 N HIS A 471 15.869 42.292 57.248 1.00 72.49 -0.337 N ATOM 8910 HN HIS A 471 15.599 43.118 56.713 1.00 0.00 0.164 HD ATOM 8911 CA HIS A 471 16.649 42.465 58.465 1.00 73.14 0.165 C ATOM 8912 C HIS A 471 15.708 43.017 59.545 1.00 74.32 0.251 C ATOM 8913 O HIS A 471 16.016 43.977 60.262 1.00 73.68 -0.271 OA ATOM 8914 CB HIS A 471 17.795 43.419 58.126 1.00 73.27 0.077 C ATOM 8915 CG HIS A 471 18.882 43.505 59.158 1.00 76.43 0.054 A ATOM 8916 ND1 HIS A 471 19.548 44.680 59.435 1.00 77.44 -0.340 N ATOM 8917 HD1 HIS A 471 19.319 45.586 59.027 1.00 0.00 0.167 HD ATOM 8918 CD2 HIS A 471 19.501 42.557 59.910 1.00 76.88 0.086 A ATOM 8919 CE1 HIS A 471 20.526 44.472 60.303 1.00 77.69 0.151 A ATOM 8920 NE2 HIS A 471 20.513 43.183 60.600 1.00 78.70 -0.336 N ATOM 8921 HE2 HIS A 471 21.156 42.723 61.244 1.00 0.00 0.168 HD ATOM 8922 N GLY A 472 14.531 42.398 59.603 1.00 74.13 -0.336 N ATOM 8923 HN GLY A 472 14.377 41.603 58.983 1.00 0.00 0.164 HD ATOM 8924 CA GLY A 472 13.450 42.786 60.497 1.00 75.78 0.189 C ATOM 8925 C GLY A 472 12.137 42.503 59.780 1.00 76.96 0.253 C ATOM 8926 O GLY A 472 12.090 42.681 58.551 1.00 76.72 -0.270 OA ATOM 8927 N GLY A 473 11.119 42.136 60.562 1.00 77.86 -0.337 N ATOM 8928 HN GLY A 473 11.250 42.158 61.573 1.00 0.00 0.164 HD ATOM 8929 CA GLY A 473 9.831 41.706 60.037 1.00 77.60 0.173 C ATOM 8930 C GLY A 473 9.795 40.188 59.898 1.00 77.87 0.232 C ATOM 8931 O GLY A 473 8.828 39.648 59.315 1.00 77.10 -0.286 OA HETATM 8932 C1 6PG 502 52.524 29.913 12.369 0.75 35.87 0.216 C HETATM 8933 C2 6PG 502 52.413 28.472 11.825 0.75 35.22 0.228 C HETATM 8934 C3 6PG 502 50.894 27.972 11.693 0.75 30.93 0.177 C HETATM 8935 C4 6PG 502 49.893 28.574 10.597 0.75 30.80 0.170 C HETATM 8936 C5 6PG 502 48.335 28.227 10.895 0.75 29.83 0.170 C HETATM 8937 C6 6PG 502 47.536 29.002 12.015 0.75 33.11 0.187 C HETATM 8938 O1A 6PG 502 51.461 30.631 12.646 0.75 36.75 -0.646 OA HETATM 8939 O1 6PG 502 53.635 30.401 12.604 0.75 37.45 -0.646 OA HETATM 8940 O2 6PG 502 53.057 28.371 10.556 0.75 40.31 -0.373 OA ATOM 8941 H2 6PG 502 52.989 27.485 10.221 1.00 0.00 0.211 HD HETATM 8942 O3 6PG 502 50.386 28.165 12.995 0.75 33.78 -0.379 OA ATOM 8943 H3 6PG 502 49.487 27.869 12.917 1.00 0.00 0.211 HD HETATM 8944 O4 6PG 502 49.944 29.989 10.413 0.75 30.90 -0.380 OA ATOM 8945 H4 6PG 502 49.350 30.346 9.763 1.00 0.00 0.211 HD HETATM 8946 O5 6PG 502 47.554 28.386 9.717 0.75 26.30 -0.380 OA ATOM 8947 H5 6PG 502 46.642 28.183 9.891 1.00 0.00 0.211 HD HETATM 8948 O6 6PG 502 46.957 30.368 11.705 1.00 32.60 -0.261 OA HETATM 8949 P 6PG 502 45.350 30.611 11.558 1.00 28.88 0.423 P HETATM 8950 O1P 6PG 502 44.997 30.022 10.199 1.00 30.33 -0.617 OA HETATM 8951 O2P 6PG 502 44.951 32.049 11.402 1.00 26.26 -0.617 OA HETATM 8952 O3P 6PG 502 44.499 29.886 12.686 1.00 30.04 -0.617 OA HETATM 8953 S SO4 508 44.082 55.095 -1.344 0.50 34.64 0.261 S HETATM 8954 O1 SO4 508 44.484 56.404 -1.035 0.50 34.92 -0.565 OA HETATM 8955 O2 SO4 508 45.126 54.205 -1.038 0.50 37.79 -0.565 OA HETATM 8956 O3 SO4 508 42.961 54.755 -0.571 0.50 36.11 -0.565 OA HETATM 8957 O4 SO4 508 43.843 54.920 -2.721 0.50 36.39 -0.565 OA src/autodock/Tests/1pgp_epdb_etables.dpf0000666000017400001520000000161411750037556016601 0ustar mpmgloutlev 8 # test that reports energy table calculations and verbose epdb intelec # calculate internal electrostatic energy ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center epdb # compute energy of PDBQT specified by 'move' src/autodock/Tests/1pgp_seed01.dpf0000666000017400001520000000435211776656153015263 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 1 seed 0 1 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_epdb_flexres_intelec.dpf0000666000017400001520000000204012013331153020306 0ustar mpmglautodock_parameter_version 4.2 # used by autodock to validate parameter set intelec # calculate internal electrostatics ligand_types P C HD OA N # atoms types in ligand fld 1pgp_rigid.maps.fld # grid_data_file map 1pgp_rigid.P.map # atom-specific affinity map map 1pgp_rigid.C.map # atom-specific affinity map map 1pgp_rigid.HD.map # atom-specific affinity map map 1pgp_rigid.OA.map # atom-specific affinity map map 1pgp_rigid.N.map # atom-specific affinity map elecmap 1pgp_rigid.e.map # electrostatics map desolvmap 1pgp_rigid.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule flexres 1pgp_flex.pdbqt # file containing flexible residues about 23.407 29.2817 39.8079 # small molecule center tran0 23.407 29.2817 39.8079 # initial coordinates/A or random epdb # compute energy of PDBQT specified by 'move' src/autodock/Tests/1pgp_seedinttime.dpf0000666000017400001520000000436511776656153016520 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 1 seed 1106107140 time # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_epdb_flexres_nointelec.dpf0000666000017400001520000000204712013331153020652 0ustar mpmglautodock_parameter_version 4.2 # used by autodock to validate parameter set intelec off # do not calculate internal electrostatics ligand_types P C HD OA N # atoms types in ligand fld 1pgp_rigid.maps.fld # grid_data_file map 1pgp_rigid.P.map # atom-specific affinity map map 1pgp_rigid.C.map # atom-specific affinity map map 1pgp_rigid.HD.map # atom-specific affinity map map 1pgp_rigid.OA.map # atom-specific affinity map map 1pgp_rigid.N.map # atom-specific affinity map elecmap 1pgp_rigid.e.map # electrostatics map desolvmap 1pgp_rigid.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule flexres 1pgp_flex.pdbqt # file containing flexible residues about 23.407 29.2817 39.8079 # small molecule center tran0 23.407 29.2817 39.8079 # initial coordinates/A or random epdb # compute energy of PDBQT specified by 'move' src/autodock/Tests/1pgp_smaller.dpf0000666000017400001520000000531211572010553015614 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_flex.pdbqt0000666000017400001520000000160311566761702015467 0ustar mpmglBEGIN_RES ASN 1 187 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and CG REMARK I between atoms: CG and ND2 ROOT ATOM 1 CA ASN 1 187 23.401 31.717 33.495 1.00 20.32 0.185 C ENDROOT BRANCH 1 2 ATOM 2 CB ASN 1 187 24.025 30.451 34.015 1.00 20.54 0.137 C BRANCH 2 3 ATOM 3 CG ASN 1 187 23.223 29.842 35.141 1.00 25.69 0.217 C ATOM 4 ND2 ASN 1 187 23.889 29.169 36.039 1.00 34.37 -0.370 N ATOM 5 1HD2 ASN 1 187 23.402 28.747 36.804 1.00 0.00 0.159 HD ATOM 6 2HD2 ASN 1 187 24.882 29.080 35.956 1.00 0.00 0.159 HD ATOM 7 OD1 ASN 1 187 22.014 29.997 35.265 1.00 28.79 -0.274 OA ENDBRANCH 2 3 ENDBRANCH 1 2 END_RES ASN 1 187 src/autodock/Tests/1pgp_smooth0.dpf0000666000017400001520000000602111572201244015543 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator smooth 0.0 # store minimum energy w/in rad(A) ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_flexlig_pso_ls1_psw1.dpf0000666000017400001520000000455711576035067020246 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library outlev 2 # verbose #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 2500 # maximum number of energy evaluations ga_num_generations 15 # maximum number of generations #set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 1.00 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters do_pso 2 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_symoutlev.dpf0000666000017400001520000000240511751053224016225 0ustar mpmgl# test numeric and symbolic outlev settings - this will fail on "bogus" intelec # calculate internal electrostatic energy # numeric low to high: outlev -2 outlev -1 outlev 0 outlev 1 outlev 2 outlev 3 outlev 4 outlev 5 outlev 6 outlev 7 outlev 8 outlev 9 # symbolic high to low: (mixed cases for testing) outlev nbintev outlev nbinte outlev etables outlev runvvV outlev Runvv outlev recread outlev ligread outlev runv outlev DEFAULT # same as adt outlev Adt outlev basic outlev mincluster outlev min ligand_types C HD OA P # ligand atom type na fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center epdb # compute energy of PDBQT specified by 'move' src/autodock/Tests/1pgp_flexres.dpf0000666000017400001520000000613411572010552015627 0ustar mpmglautodock_parameter_version 4.2 # used by autodock to validate parameter set outlev 0 # diagnostic output level intelec # calculate internal electrostatics seed 28641 1106107140 # seeds for random generator ligand_types P C HD OA N # atoms types in ligand fld 1pgp_rigid.maps.fld # grid_data_file map 1pgp_rigid.P.map # atom-specific affinity map map 1pgp_rigid.C.map # atom-specific affinity map map 1pgp_rigid.HD.map # atom-specific affinity map map 1pgp_rigid.OA.map # atom-specific affinity map map 1pgp_rigid.N.map # atom-specific affinity map elecmap 1pgp_rigid.e.map # electrostatics map desolvmap 1pgp_rigid.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule flexres 1pgp_flex.pdbqt # file containing flexible residues about 23.407 29.2817 39.8079 # small molecule center tran0 23.407 29.2817 39.8079 # initial coordinates/A or random quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial energy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters unbound_model bound # state of unbound ligand ga_run 1 # do this many hybrid GA-LS runs analysis # perform a ranked cluster analysis src/autodock/Tests/1pgp_timepid.dpf0000666000017400001520000000435711776656153015642 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 1 seed time pid # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_flexres_1_4_100.dpf0000666000017400001520000000624411712605421016655 0ustar mpmglautodock_parameter_version 4.2 # used by autodock to validate parameter set outlev 0 # diagnostic output level intelec # calculate internal electrostatics seed 28641 1106107140 # seeds for random generator ligand_types P C HD OA N # atoms types in ligand fld 1pgp_rigid.maps.fld # grid_data_file map 1pgp_rigid.P.map # atom-specific affinity map map 1pgp_rigid.C.map # atom-specific affinity map map 1pgp_rigid.HD.map # atom-specific affinity map map 1pgp_rigid.OA.map # atom-specific affinity map map 1pgp_rigid.N.map # atom-specific affinity map elecmap 1pgp_rigid.e.map # electrostatics map desolvmap 1pgp_rigid.d.map # desolvation map include_1_4_interactions 1.0 # include scaled 1_4_interactions move 1pgp_lig.pdbqt # small molecule flexres 1pgp_flex.pdbqt # file containing flexible residues about 23.407 29.2817 39.8079 # small molecule center tran0 23.407 29.2817 39.8079 # initial coordinates/A or random quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial energy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters unbound_model bound # state of unbound ligand ga_run 1 # do this many hybrid GA-LS runs analysis # perform a ranked cluster analysis src/autodock/Tests/1pgp_two_ligands.dpf0000444000017400001520000001210211572010553016454 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA SA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.SA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis move 1pgp_lig2.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_flexres_1_4_50.dpf0000666000017400001520000000624411712605421016601 0ustar mpmglautodock_parameter_version 4.2 # used by autodock to validate parameter set outlev 0 # diagnostic output level intelec # calculate internal electrostatics seed 28641 1106107140 # seeds for random generator ligand_types P C HD OA N # atoms types in ligand fld 1pgp_rigid.maps.fld # grid_data_file map 1pgp_rigid.P.map # atom-specific affinity map map 1pgp_rigid.C.map # atom-specific affinity map map 1pgp_rigid.HD.map # atom-specific affinity map map 1pgp_rigid.OA.map # atom-specific affinity map map 1pgp_rigid.N.map # atom-specific affinity map elecmap 1pgp_rigid.e.map # electrostatics map desolvmap 1pgp_rigid.d.map # desolvation map include_1_4_interactions 0.5 # include scaled 1_4_interactions move 1pgp_lig.pdbqt # small molecule flexres 1pgp_flex.pdbqt # file containing flexible residues about 23.407 29.2817 39.8079 # small molecule center tran0 23.407 29.2817 39.8079 # initial coordinates/A or random quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial energy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters unbound_model bound # state of unbound ligand ga_run 1 # do this many hybrid GA-LS runs analysis # perform a ranked cluster analysis src/autodock/Tests/1pgp_two_mapsets.dpf0000444000017400001520000001243311572010553016516 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis fld hsg1_small.maps.fld # grid_data_file map hsg1_small.C.map # atom-specific affinity map map hsg1_small.HD.map # atom-specific affinity map map hsg1_small.OA.map # atom-specific affinity map map hsg1_small.P.map # atom-specific affinity map elecmap hsg1_small.e.map # electrostatics map desolvmap hsg1_small.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_ga_only.dpf0000666000017400001520000000411711566571024015617 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random rmstol 2.0 # cluster_tolerance/A extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA ga_only_run 1 # do this many GA runs analysis src/autodock/Tests/1pgp_unbound_set0.dpf0000666000017400001520000000527711572010553016574 0ustar mpmgloutlev 0 seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_ga_run_maxruns.dpf0000666000017400001520000000340512033417174017211 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev min parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center rmstol 2.0 # cluster_tolerance/A ga_pop_size 15 # number of individuals in population ga_num_evals 25 # maximum number of energy evaluations ga_num_generations 2 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation set_ga # set the above parameters for GA or LGA sw_max_its 3 # iterations of Solis & Wets local search ls_search_freq 0.01 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 2000 # do this many hybrid GA-LS runs src/autodock/Tests/DlgParser.py0000444000017400001520000006433611254257457015012 0ustar mpmgl############################################################################# # # Author: Ruth HUEY, Michel F. SANNER # # Copyright: M. Sanner TSRI 2002 # ############################################################################# # $Header: /opt/cvs/autodock/dist305/src/autodock/Tests/DlgParser.py,v 1.9 2009/09/16 21:57:03 rhuey Exp $ # # $Id: DlgParser.py,v 1.9 2009/09/16 21:57:03 rhuey Exp $ # # # # # # # """ This Object parses the result of an AutoDock job and returns a dictionary. """ import os from string import find, join, replace, split, rfind, strip import re #import Numeric #from AutoDockTools.ResultParser import ResultParser class DlgParser: """ reads log from a AutoDock docking and return structured data""" keywords = [ 'cluster', # number of cluster 'cluster_rank', # rank within cluster 'rmsd_ref', # distance to reference structure 'rmsd_seed', # distance to lowest energy conf. in cluster 'binding_energy', # estimated free energy of binding 'docking_energy', # final docked energy 'internal_energy', 'trn_x', # translation x, y, z 'trn_y', 'trn_z', 'qtn_nx', # quaternion unit vector x, y, z 'qtn_ny', 'qtn_nz', 'qtn_ang_deg', # quaternion rotation angle 'num_torsions', 'torsion_values', 'rseed1', # the random number seeds for this conformation 'rseed2', 'coords', 'vdw_energies', 'estat_energies', 'total_energies', #vdw_energies+estat_energies 'inhib_constant', 'intermol_energy', #(1) 'internal_energy', #(2) NB: 1+2->final docked energy 'torsional_energy', #(3) NB: 1+3->free energy of binding 'run', 'parameter_file', #AD4 parameter library filename 'include_1_4_interactions', #AD4 internal energy switch ] def __init__(self, dlgFile=None): """selected dlgFile,ok sets which docked conformations to show""" self.filename = dlgFile self.clist = [] #set up dict here self.getReDict() self.ligand_atom_count = 0 if dlgFile: self.filename = os.path.basename(dlgFile) self.parse(dlgFile) def parse(self, filename): """ uses keys: '| AutoDock' 'DPF> outlev' 'DPF> ' 'INPUT-PDBQ: ' 'DOCKED: ' 'State=' '^Seeds' '^ [1-9] after parsing: self.outlev is switch to correctly find coord fields self.clist is list of dictionaries for states, self.dpfLines are for building DockingParameters object self.histogramlines show results histogram self.clusterlines have clustering info self.modelList is list of dicts of docked: coords plus energy info self.wroteAll is a flag set by 'write_all_cluster_members' or by 'write_all' """ self.filename = filename self.version = "3.0" #reset for item in ['clist','clusterlines','dpfLines','histogramlines',\ 'ligLines','modelList']: setattr(self, item, []) self.wroteAll = 0 self.clusterRecord = None self.getReDict() try: dlgptr = open(filename, 'r') except: raise IOError allLines = dlgptr.readlines() self.allLines = allLines self.match(allLines) if self.version[:3]=="4.0": ad4_keywds = ['vdw_energy', 'estat_energy', 'unbound_energy'] self.keywords.extend(ad4_keywds) def getReDict(self): if hasattr(self, 'reDict'): for k, d in self.reDict.items(): d['lines'] = [] return self.reDict = {} #had to add MODEL|^USER|^ATOM key for outlev -1 #seems to slow stuff down alot self.reKeys = [ ' | AutoDock', #used to correct autodock4 output 'DPF> outlev', #format switch 'DPF> write_all', #wroteAll switch 'INPUT-PDBQ: USER NEWDPF', #extra info in case of clustering dlg 'DPF> ', #lines for dpo 'INPUT-PDBQ: ', #lines for ligand 'INPUT-PDBQT: ', #lines for ligand, v4.0_old_version 'INPUT-LIGAND-PDBQT: ', #lines for ligand, v4.0 'INPUT-FLEXRES-PDBQT: ', #lines for flex_res, v4.0 'DOCKED: ', #lines for models '^MODEL|^USER|^ATOM|^ENDMDL', #outlev -1 modellines 'State=', #lines for conformations '^ [1-9]|^ [1-9]|^ [1-9]', #cluster and histogram lines '^Seeds', #lines for seed 'Total number of atoms found in PDBQT file', #to get ligand at # '^Atom: ID', #for non-bond table ] self.reFuncs = [ self.setADVersion, self.setOutlev, self.setWroteAll, self.getNewDpfInfo, self.processDpfLines, self.processLigLines, self.processLigLinesV4, self.processLigLinesV4, self.processFlexResLinesV4, self.getModelLines, self.getShortModelLines, self.getDlgStates, self.getClusterInfo, self.getSeedInfo, self.getLigandAtomCount, self.getNonBondTable, ] for i in range(len(self.reKeys)): k = self.reKeys[i] dict = self.reDict[k] = {} dict['re'] = re.compile(k) dict['lines'] = [] dict['func'] = self.reFuncs[i] def match(self, allLines, verbose=False): self.getReDict() self.tested = 1 for i in range(len(allLines)): item = allLines[i] #if find item, mark it found + don't test for k in self.reKeys: d = self.reDict[k] m = d['re'].match(item) if m: d['lines'].append(item) break for k in self.reKeys: d = self.reDict[k] lines = d['lines'] if lines==[]: input_key = 'INPUT-LIGAND-PDBQT: ' if k==input_key: if verbose and self.version[:3]!="4.0": print "!!no lines found for key=", k, "!!" else: if verbose: print "!!no lines found for key=", k, "!!" else: apply(d['func'], (lines,), {}) def setADVersion(self,lines): if len(lines): for l in lines: if find(l, 'AutoDock')>-1: ll = split(l) self.version = ll[2] break else: self.version = "3.0" def setOutlev(self,lines): if len(lines): ll = split(lines[0]) self.outlev = int(ll[2]) else: self.outlev = None def setWroteAll(self, lines): if len(lines): self.wroteAll = 1 def getLigandAtomCount(self, lines): self.ligand_atom_count = int(split(lines[0])[-2]) #print "parsed ligand_atom_count =", self.ligand_atom_count def getNonBondTable(self, lines, echo=False): ind = self.allLines.index(lines[0]) ct = self.ligand_atom_count nb_lines = self.allLines[ind+2:ind+2+ct] #self.nb_array = Numeric.zeros((ct, ct)) self.nb_array = [] for i in range(ct): self.nb_array.append([]) for j in range(ct): self.nb_array[i].append(0) if echo: for l in nb_lines: print l, for i in range(ct): l = nb_lines[i][10:-1] for j in range(ct): jind = j*2 + 1 if l[jind]=='X': self.nb_array[i][j]=1 if echo: print print l print self.nb_array[i] def getSeedInfo(self, lines): seeds = [] for l in lines: ilist = split(l) slist = [] for item in ilist[1:]: slist.append(int(item)) seeds.append(tuple(slist)) #seeds.append(tuple((int(ilist[1]),int(ilist[2])))) if len(seeds)==len(self.clist): for i in range(len(seeds)): conf = self.clist[i] if not conf.has_key('run'): continue #outlev -1 prints States in order #s = seeds[i] #conf['rseed1'] = s[0] #if len(s)==2: #conf['rseed2'] = s[1] #else: #run = conf['run'] ##run is 1-based; seeds indexed starting w/0 #s = seeds[run-1] #conf['rseed1'] = s[0] #if len(s)==2: #conf['rseed2'] = s[1] run = conf['run'] #run is 1-based; seeds indexed starting w/0 s = seeds[run-1] conf['rseed1'] = s[0] if len(s)==2: conf['rseed2'] = s[1] def getClusterInfo(self, lines): cl = self.clusterlines hl = self.histogramlines for l in lines: if find(l, 'RANKING')>-1: cl.append(l[:-1]) elif find(l, '#')>-1: hl.append(l[:-1]) if len(cl): self.getClusterRecord(cl) else: self.clusterRecord = None def getClusterRecord(self, cl): #print 'in getClusterRecord' clRecList = [] curList = [] #curList gets list of conf info curInd = int(split(cl[0])[0]) ctr = 1 for l in cl: ll = split(l) #when built, newList is #[Rank,SubRank,Run,DockedEnergy,ClusterRMSD,RefREMSD] newList = map(lambda x:int(x),ll[:3]) #3/29/05 if self.wroteAll and self.version[:3]!="4.0": #print "setting run number to ", ctr newList[2] = ctr ctr = ctr + 1 newList2 = map(lambda x:float(x),ll[3:-1]) newList.extend(newList2) if newList[0]==curInd: curList.append(newList) else: clRecList.append(curList) curList = [newList] curInd = newList[0] clRecList.append(curList) self.clusterRecord = clRecList def processDpfLines(self, lines): for l in lines: if len(l[:-1])>5: self.dpfLines.append(l[5:-1]) if l.find('ga_run')>-1: ll = split(l) self.runs = int(ll[2]) #print "self.runs=", self.runs def getNewDpfInfo(self, lines): if not len(lines): return dpfLines = [] keys = [] for l in lines: ll = split(l) ind = ll.index('NEWDPF') k = ll[ind+1] #only add each key once if k not in keys: dpfLines.append(join(ll[ind+1:])) keys.append(k) if len(dpfLines): self.dpfLines.extend(dpfLines) def processLigLines(self, lines): #do not use this for version 4.0 if self.version[:3]=="4.0": return ligLINES = [] foundRun = 0 for l in lines: #in clustering dlg, multiple copies of input-pdbq are present if find(l, 'Run')>-1 and foundRun: break elif find(l, 'Run')>-1: foundRun = 1 else: ligLINES.append(l[12:-1]) #check here to remove lines of just spaces nl = [] for l in ligLINES: if len(strip(l)): nl.append(l) self.ligLines = nl #print "in processLigLines:len(ligLines)=", len(nl) #self.ligLines = ligLINES def processFlexResLinesV4(self, lines): #print "in processFlexResLinesV4: len(self.ligLines=)", len(self.ligLines) if self.version[:3]!="4.0": print "not version 4.0! RETURNING!!" return ligLINES = [] foundRun = 0 ind = 21 for l in lines: #in clustering dlg, multiple copies of input-pdbq are present if find(l, 'Run')>-1 and foundRun: break elif find(l, 'Run')>-1: foundRun = 1 elif find(l, '^_____________________')>-1: #last line is ________________- break else: ligLINES.append(l[ind:-1]) #check here to remove lines of just spaces nl = [] for l in ligLINES: if len(strip(l)): nl.append(l) self.flex_res_lines = nl #print "end pFRLV4: len(self.flex_res_lines)=", len(nl) #print "end processFlexResLinesV4: len(self.ligLines=)", len(self.ligLines) self.hasFlexRes = True self.flex_res_count = nl.count("REMARK status: ('A' for Active; 'I' for Inactive)") def processLigLinesV4(self, lines): #use this only for version 4.0 #hack to fix run-on INPUT-PDBQT: line from wcg first_line = lines[0] if len(first_line)>100 and first_line.count("INPUT-PDBQT:")>2: lines = first_line.replace("INPUT-PDBQT:", "\nINPUT-PDBQT:").split('\n') #exclude leading '' and trailing '' from split lines = lines[1:-1] #print "replaced lines with ", len(lines), ' lines' if self.version[:3]!=4.0: #print "not version 4.0" return ligLINES = [] foundRun = 0 if find(lines[0], 'INPUT-LIGAND-PDBQT')==0: ind = 20 elif find(lines[0], 'INPUT-PDBQ')==0: ind = 13 for l in lines: #in clustering dlg, multiple copies of input-pdbq are present if find(l, 'Run')>-1 and foundRun: break elif find(l, 'Run')>-1: foundRun = 1 elif find(l, 'TORSDOF')>-1: #eg run-on TORSDOF line: #TORSDOF 3___ lastChar = l.find('_') #previously l[13:-1] #ligLINES.append(l[13:lastChar]) ligLINES.append(l[ind:lastChar]) l_index = lines.index(l) if l_index==len(lines)-1: #print "found TORSDOF on last line!" break next_line = lines[l_index+1] if find(next_line, 'BEGIN_RES')<0: print len(lines[l_index:]), ' lines left unparsed!!!' break else: #ligLINES.append(l[13:-1]) ligLINES.append(l[ind:-1]) #check here to remove lines of just spaces nl = [] for l in ligLINES: if len(strip(l)): nl.append(l) #print "end pLV4: len(self.ligLines)=", len(nl) self.ligLines = nl def getModelLines(self, lines): #print "in getModelLines with ", len(lines), ' lines' if not len(lines): return modelList = [] if find(lines[0], 'DOCKED')==0: ind = 8 elif find(lines[0], 'INPUT-LIGAND-PDBQT')==0: ind = 20 elif find(lines[0], 'INPUT-PDBQ')==0: ind = 12 #preprocess lines to remove DOCKED or INPUT-PDBQ nlines = [] ctr = 0 self.run_models = {} has_docked = False for l in lines: #if self.version[:3]!=4.0: # nlines.append(l[ind:-1]) #else: # if find(l, 'ATOM')>-1: # newLine = l[ind:64] + l[66:-1] # nlines.append(newLine) # else: # nlines.append(l[ind:-1]) if self.version[:3]==4.0: if l.find("DOCKED: USER Run = ")>-1: ll = l.split() ctr = int(ll[4]) #print "found run ", ctr has_docked = True nlines = [] elif l.find("DOCKED: ENDMDL")>-1: self.run_models[ctr] = nlines #print "saved run ", ctr, " nlines=", len(nlines) has_docked = False ctr = -1 elif has_docked is True: #print 'appending ', l if l.find("ATOM")>-1: try: nlines.append(l[ind:-1]) except: print 'cutting out 64+65 of ', l nlines.append(l[ind:64]+ l[66:-1]) else: nlines.append(l[ind:-1]) else: nlines.append(l[ind:-1]) #print "len(nlines)=", len(nlines) if self.version[:3]!=4.0: curMod = [nlines[0]] for l in nlines[1:]: if find(l, 'MODEL')>-1: modelList.append(curMod) curMod = [l] else: curMod.append(l) modelList.append(curMod) #self.makeModels(modelList) else: #print "setting modelList to ", self.run_models.values() modelList = [] for i in range(self.runs): modelList.append(self.run_models[i+1]) self.modelList = modelList self.makeModels(modelList) def getShortModelLines(self, lines): if not len(lines): return modelList = [] curMod = [lines[0][:-1]] endmdl = 0 for l in lines[1:]: #use endmdl because cluster dlg format # has MODEL then lines w/o MODEL then MODEL #again in desc of 1 model... if find(l, 'ENDMDL')>-1: curMod.append(l) modelList.append(curMod) endmdl = 1 elif endmdl: curMod = [l[:-1]] endmdl = 0 else: curMod.append(l[:-1]) #don't append after for loop #because it happens in the else #print 'len(modelList)=', len(modelList) self.modelList = modelList self.makeModels(modelList) def getDlgStates(self, lines): #print "in getDlgStates: len(self.clist)=", len(self.clist) if len(self.reDict['^MODEL|^USER|^ATOM|^ENDMDL']['lines']): #print 'not building states because models present' return if len(self.clist)==self.runs: return else: #print "resetting self.clist self.clist = [] for l in lines: # in test-1 State= + 17 items: 3 trans, 4quat + ndihe(10) torsions xx = split(l) # remove possible punctuation for ind in range(len(xx)): if xx[ind][-1]==',': xx[ind] = xx[ind][:-1] raise 'comma' if xx[ind][-1]=='.': xx[ind] = xx[ind][:-1] raise 'period' #transList = xx[1:4] trans = [] for p in [0,1,2]: trans.append(float(xx[p+1])) trans = tuple(trans) quat = [] for n in xx[4:8]: quat.append(float(n)) quat = tuple(quat) angList = [] #NB: here torsions are in the same line for n in xx[8:]: angList.append(float(n)) #BUILD A DICTIONARY and put it in clist d = {} d['trn_x'] = trans[0] d['trn_y'] = trans[1] d['trn_z'] = trans[2] d['qtn_nx'] = quat[0] d['qtn_ny'] = quat[1] d['qtn_nz'] = quat[2] d['qtn_ang_deg'] = quat[3] d['num_torsions'] = len(angList) d['torsion_values'] = angList self.clist.append(d) #print "added ", len(self.clist), "th conformation" def makeModels(self, modelList): #print "in makeModels with ", len(modelList), ' models to build' #print "self.version[:3]=", self.version[:3] if hasattr(self, 'clist') and len(self.clist): #print "parser already has clist, returning!" return #print "########## SETTING clist to [] ###########" clist = [] for curMod in modelList: clist.append(self.makeModel(curMod)) #print "now len(clist)=", len(clist) self.clist = clist #print "end of makeModels: len(self.clist)=", len(self.clist) def makeModel(self, lines): coords = [] vdW = [] Elec = [] d = {} corr = 0 if self.outlev==-1: corr = -1 binding_energy2 = None version = self.version[:3] for l in lines: ll = split(l) #if find(l, 'MODEL')>-1: # d['num'] = int((ll)[1]) if find(l, 'Run')>-1 and find(l, 'Rank')==-1: d['run'] = int((ll)[3]) elif find(l, 'Estimated Free Energy of Binding')>-1: d['binding_energy'] = float((ll)[7]) if version==4.0: d['energy'] = float((ll)[7]) elif find(l, 'vdW + Hbond + desolv Energy')>-1: d['vdw_hb_desolv_energy'] = float((ll)[8]) elif find(l, 'Electrostatic Energy')>-1: d['electrostatic_energy'] = float((ll)[4]) elif find(l, 'Moving Ligand-Fixed Receptor')>-1: d['moving_ligand_fixed_receptor'] = float((ll)[5]) elif find(l, 'Moving Ligand-Moving Receptor')>-1: d['moving_ligand_moving_receptor'] = float((ll)[5]) elif find(l, 'Total Internal Energy')>-1: d['total_internal'] = float((ll)[7]) elif find(l, 'Internal Energy Ligand')>-1: d['ligand_internal'] = float((ll)[5]) elif find(l, 'Internal Energy Receptor')>-1: d['receptor_internal'] = float((ll)[5]) elif find(l, 'Torsional Free Energy')>-1: d['torsional_energy'] = float((ll)[6]) elif find(l, 'Estimated Inhibition Constant')>-1: if find(l, 'N/A') < 0: d['inhib_constant'] = float((ll)[6]) if version==4.0: d['inhib_constant_units'] = ll[7] elif find(l, 'Final Docked Energy')>-1: d['docking_energy'] = float((ll)[5]) elif find(l, 'Final Intermolecular Energy')>-1: d['intermol_energy'] = float((ll)[6]) elif find(l, 'Final Internal Energy of Ligand')>-1: d['internal_energy'] = float((ll)[8]) elif find(l, 'Final Internal Energy')>-1: d['internal_energy'] = float((ll)[6]) elif find(l, 'Torsional Free Energy')>-1: d['torsional_energy'] = float((ll)[6]) elif find(l, 'NEWDPF tran0')>-1: d['trn_x'] = float(ll[3]) d['trn_y'] = float(ll[4]) d['trn_z'] = float(ll[5]) elif find(l, 'NEWDPF quat0')>-1: d['qtn_nx'] = float(ll[3]) d['qtn_ny'] = float(ll[4]) d['qtn_nz'] = float(ll[5]) d['qtn_ang_deg'] = float(ll[6]) elif find(l, 'NEWDPF dihe0')>-1: angList = [] for n in ll[3:]: angList.append(float(n)) d['torsion_values'] = angList d['num_torsions'] = len(angList) elif find(l, 'Intermol. vdW + Hbond Energy ')>-1: #AD4 specific model information: # USER Intermol. vdW + Hbond Energy = -14.63 kcal/mol d['vdw_energy'] = float((ll)[7]) elif find(l, 'Intermol. Electrostatic Energy')>-1: #USER Intermol. Electrostatic Energy = -0.62 kcal/mol d['estat_energy'] = float((ll)[5]) elif find(l, '(3) Torsional Free Energy')>-1: #USER (3) Torsional Free Energy = +3.84 kcal/mol d['torsional_energy'] = float((ll)[6]) elif find(l, "(4) Unbound System's Energy")>-1: #USER (4) Unbound System's Energy = -0.85 kcal/mol d['unbound_energy'] = float((ll)[-2]) elif find(l, 'ATOM')>-1: coords.append([float(l[30:38]),float(l[38:46]),float(l[46:54])]) try: vdW.append(float(l[54:60])) except: #print 'vdw:', l[54:60], ' RAISED!' vdW.append(0.0) try: Elec.append(float(l[60:66])) except: #print 'estat:', l[60:66], ' RAISED!' Elec.append(0.0) if len(l)>77: try: binding_energy2 = float(l[70:76]) except: pass elif find(l, 'HETA')>-1: coords.append([float(l[30:38]),float(l[38:46]),float(l[46:54])]) try: vdW.append(float(l[54:60])) except: vdW.append(0.0) try: Elec.append(float(l[60:66])) except: Elec.append(0.0) d['coords'] = coords d['vdw_energies'] = vdW d['estat_energies'] = Elec d['total_energies'] = [] for i in range(len(vdW)): d['total_energies'].append(vdW[i]+Elec[i]) #d['total_energies'] = Numeric.array(Numeric.array(vdW)+Numeric.array(Elec)).tolist() if binding_energy2 and not d.has_key('binding_energy'): d['binding_energy'] = binding_energy2 d['docking_energy'] = binding_energy2 return d src/autodock/Tests/1pgp_ga_run_maxruns_analysis.dpf0000666000017400001520000000341712033417174021117 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev min parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center rmstol 2.0 # cluster_tolerance/A ga_pop_size 15 # number of individuals in population ga_num_evals 25 # maximum number of energy evaluations ga_num_generations 2 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation set_ga # set the above parameters for GA or LGA sw_max_its 3 # iterations of Solis & Wets local search ls_search_freq 0.01 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 2000 # do this many hybrid GA-LS runs analysis src/autodock/Tests/hsg1_small.C.map0000444000017400001520000206540411003666576015464 0ustar mpmglGRID_PARAMETER_FILE hsg1_small.gpf GRID_DATA_FILE hsg1_small.maps.fld MACROMOLECULE hsg1.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 2.428 0.812 -7.490 4930.600 542.713 65.875 10.206 2.361 2.228 4.458 8.414 14.825 32.081 74.645 149.866 211.041 203.645 131.203 56.918 19.004 5.346 1.416 1.322 3.628 9.547 23.688 79.189 416.904 2901.517 16124.807 45190.191 51496.516 54580.805 21232.980 3748.460 567.906 91.861 28.429 54.085 210.944 623.374 1041.430 943.799 572.906 645.826 128.954 26.794 7.670 6.233 13.424 29.989 54.925 87.156 180.603 503.546 1218.900 1772.082 1431.421 709.865 235.511 62.530 15.403 3.574 1.251 2.252 5.865 13.525 33.943 113.722 465.990 1537.955 3329.975 5343.062 6128.419 3309.122 977.630 239.842 61.656 19.421 20.435 54.951 128.904 207.349 204.427 169.258 151.695 54.709 21.808 13.770 25.440 77.022 234.735 507.023 750.605 1166.987 4873.120 19259.854 29134.199 13698.734 3773.897 803.485 164.649 36.035 8.943 2.710 1.772 3.073 6.433 12.446 29.402 77.471 200.186 399.746 613.133 705.379 523.616 297.500 143.288 50.765 15.698 8.465 15.468 34.741 73.131 168.698 321.816 229.174 84.294 41.561 36.804 104.842 457.508 2190.309 7700.044 11117.116 10060.522 67740.641 101629.406 104582.711 106374.656 20400.361 2224.944 341.664 75.952 23.773 8.703 3.439 2.228 2.821 4.477 8.099 17.173 34.933 64.450 100.712 139.433 169.907 168.232 102.623 40.956 13.001 5.443 9.642 41.657 240.089 1364.483 4566.830 563.611 160.156 78.493 96.239 412.883 2730.243 25893.230 101188.547 101198.734 114144.883 114275.992 102409.711 104053.680 105623.570 93729.102 4455.433 655.067 221.733 95.799 36.994 12.545 4.174 2.236 2.608 5.094 10.384 19.473 29.337 39.018 54.947 78.141 84.384 60.434 29.618 13.062 8.398 18.177 115.898 1165.494 12991.163 100039.883 811.017 209.657 119.751 214.602 1249.385 11799.910 110851.141 108235.391 102821.531 117165.344 200201.031 104482.188 102240.836 104591.945 107938.594 9755.594 2835.731 1379.624 643.035 197.768 51.171 12.093 4.274 5.823 16.949 48.879 100.879 140.544 125.280 80.444 61.261 54.045 48.695 45.574 40.504 31.005 43.018 250.356 3270.801 71403.891 100293.289 660.010 194.688 168.152 365.325 2363.132 24884.264 141138.469 129897.055 105656.242 106974.078 200170.750 106320.023 104280.703 139301.781 130626.352 105497.898 26064.463 15391.744 5500.940 1130.137 189.410 32.424 10.103 20.612 93.036 382.853 1109.521 1749.829 1314.851 531.265 209.574 141.271 192.828 289.861 302.574 191.334 126.241 356.481 3665.908 72705.117 102571.609 407.398 162.722 220.899 429.025 1975.130 17249.219 133219.031 124299.023 104912.484 101876.938 83226.836 52695.879 86459.023 127352.078 106561.367 125099.125 174319.016 103645.109 48895.328 5381.570 584.207 71.742 21.788 70.437 503.816 3539.693 20264.244 44006.090 24586.762 5187.510 1115.543 668.506 1413.010 3305.512 3562.227 1654.410 556.604 588.972 3398.014 26029.096 124496.539 214.842 145.400 242.233 376.403 910.757 4353.994 20819.639 105197.555 101501.742 73752.406 9893.606 3871.378 17073.621 102040.391 105894.445 181615.469 183011.219 103955.547 100296.547 12815.298 1033.941 103.307 37.984 200.014 2196.327 36064.094 100036.383 100112.695 100377.383 60582.660 5134.093 2986.255 13174.364 53901.727 59640.969 16910.490 2811.630 1225.601 6716.212 50042.809 104672.242 250.174 123.531 170.165 239.201 314.577 742.718 2081.988 4844.380 6098.504 3373.989 1039.111 743.794 4551.025 48485.520 104654.344 166162.016 119005.469 101589.766 100166.531 10707.985 894.089 99.281 49.885 363.669 5837.523 100065.852 100162.180 100334.156 100845.906 102304.180 13832.986 8554.345 91201.633 100173.703 100081.539 100162.727 10144.230 1839.505 7219.395 54117.066 100949.328 1173.376 165.090 92.230 101.535 103.252 138.126 244.101 383.610 408.960 282.685 142.890 174.243 776.098 3823.815 11287.737 20119.492 68076.422 81762.836 24535.590 3277.958 415.230 61.239 47.753 375.244 5906.160 100428.320 101354.859 102148.508 102002.312 102809.508 14058.333 11918.062 100776.148 100184.078 100084.062 100158.992 15668.460 1754.195 3344.390 17156.855 38654.980 4179.551 306.118 54.851 36.200 30.966 30.704 36.832 46.720 48.244 40.103 31.557 45.529 132.935 398.857 939.650 2082.547 4750.956 5422.918 2592.029 631.641 124.344 28.199 36.073 257.832 2737.902 42572.043 115583.188 128474.438 114540.328 69564.977 6187.148 6380.145 66483.836 100115.156 100057.758 100102.547 8393.537 1048.495 901.913 2828.168 9753.455 5525.632 351.232 43.447 15.499 10.728 8.562 8.740 12.142 20.437 35.381 52.612 56.233 54.767 71.247 129.152 250.617 444.668 458.809 286.090 106.186 33.077 12.020 25.454 168.962 1517.540 15863.071 124579.586 153914.344 129837.789 15815.176 2128.285 1783.052 8365.190 32734.836 36078.652 11723.350 1951.952 365.513 247.918 660.636 4398.086 2390.613 235.222 34.762 11.962 7.453 5.613 7.531 21.036 69.521 185.279 334.258 335.182 201.382 83.302 42.128 44.207 56.431 59.581 40.772 20.984 8.958 5.388 19.102 142.060 1385.771 18857.191 104477.148 103229.031 101697.211 13464.044 1247.741 425.506 940.827 2045.713 2202.448 1120.031 335.738 102.278 71.827 198.316 1228.041 766.338 123.533 29.862 14.445 9.871 8.159 15.527 66.038 312.761 1191.396 2777.991 2778.040 1284.133 336.087 73.746 21.937 14.114 12.283 9.148 5.360 2.579 2.642 14.561 137.614 2068.104 63593.219 148029.172 142622.766 44369.500 5226.960 591.706 126.155 124.782 191.310 200.873 124.187 60.776 31.700 30.613 67.590 268.214 407.012 85.139 28.529 17.351 13.010 12.118 30.273 165.394 1107.938 6335.224 20254.055 20253.523 6333.926 1106.714 175.294 30.624 8.886 4.950 3.153 1.745 0.735 1.214 10.274 133.197 4215.472 101136.281 104667.680 108024.148 7461.817 1066.258 179.956 41.330 23.491 26.653 28.071 25.199 34.656 66.049 113.841 115.658 112.819 233.166 60.568 26.090 17.883 14.314 16.175 45.428 278.493 2196.570 16815.121 66061.180 66059.766 16811.934 2371.529 292.954 42.348 8.652 3.235 1.689 0.773 0.174 0.373 5.594 69.969 1648.742 66191.375 100426.133 49665.031 1691.726 207.408 47.173 16.399 11.918 12.911 17.575 44.605 185.040 721.364 1745.464 1604.587 621.612 102.083 36.464 19.702 15.211 14.763 17.998 46.289 263.844 2035.030 14000.330 53805.094 53802.980 15333.923 2028.401 256.309 39.187 7.272 2.260 1.122 0.510 0.020 -0.066 1.790 18.825 184.385 1631.469 4067.930 1500.236 208.719 42.469 22.267 30.303 49.173 62.674 74.047 197.899 1421.794 13031.846 63596.148 56793.699 9666.492 37.567 18.867 12.411 11.862 13.306 17.689 35.288 144.533 834.133 4173.208 12786.739 12784.326 4526.180 888.207 143.601 24.857 4.929 1.555 0.802 0.380 -0.036 -0.223 0.390 4.229 21.704 72.574 121.160 77.296 33.821 27.945 67.722 216.011 478.268 605.620 510.720 909.178 9430.569 100725.594 100440.227 100163.086 100043.234 12.907 8.103 6.730 7.868 10.736 13.965 21.226 57.126 231.836 774.977 1615.258 1613.292 769.940 225.058 51.449 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-0.244 0.011 0.755 2.542 6.110 11.849 21.920 72.884 478.764 5082.226 54541.707 103965.555 115111.531 95208.211 2028.519 1107.490 335.879 79.351 17.876 3.810 0.672 -0.137 -0.346 -0.370 -0.350 -0.332 -0.306 -0.270 -0.222 -0.193 -0.190 -0.207 -0.223 -0.229 -0.233 -0.235 -0.241 -0.246 -0.256 -0.266 -0.237 -0.034 0.793 3.736 12.453 32.514 63.540 92.645 162.907 968.342 15525.667 101155.695 112004.695 200239.469 200128.875 src/autodock/Tests/1pgp_ga_select_linear_ranking.dpf0000666000017400001520000000600211572010552021142 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P SA # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map map 1pgp_rec.SA.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution ga_linear_ranking_selection probability_ratio 3 # instead of default proportional set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/hsg1_small.HD.map0000444000017400001520000166776411003665633015606 0ustar mpmglGRID_PARAMETER_FILE hsg1_small.gpf GRID_DATA_FILE hsg1_small.maps.fld MACROMOLECULE hsg1.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 2.428 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1357.698 89554.828 100045.141 100047.461 7090.834 7541.699 24130.092 5121.815 349.509 23.411 2.085 0.323 0.463 2.343 16.712 4115.861 410.402 9.013 1.251 0.386 0.342 0.588 0.693 0.270 -0.045 0.142 1.222 3.699 5.937 4.862 1.893 0.360 -0.168 -0.290 -0.096 1.405 10.473 52.518 146.966 226.198 586.779 993.651 12454.205 100025.727 42541.688 4970.845 100079.523 100119.336 100503.820 2005.791 109.134 4.590 0.786 0.754 2.276 16.573 697.870 167.764 25.048 5.020 2.350 5.240 11.126 12.820 6.615 2.819 3.657 16.008 66.191 121.809 85.454 22.586 3.921 0.390 -0.123 0.362 5.243 55.815 507.853 2284.984 2448.058 6148.739 5205.683 1147.047 1836.251 1138.226 3334.812 100023.945 100356.867 102158.641 3475.845 280.722 8.439 1.806 1.228 1.525 9.601 568.335 340.988 72.704 12.030 10.819 47.948 160.135 192.470 73.187 19.220 21.179 165.364 1609.215 5773.196 2826.456 280.408 24.456 2.032 0.140 0.810 11.208 160.047 2829.327 24161.199 16783.412 8110.784 6755.805 686.532 96.121 76.513 573.224 8392.466 27964.449 6933.866 1403.522 183.264 8.591 2.725 1.840 0.902 3.394 692.229 458.505 87.080 16.687 37.557 376.637 2519.814 3175.329 689.458 88.925 78.346 1179.341 66039.156 100002.188 100000.633 3174.603 93.338 5.339 0.439 0.885 10.425 159.980 2827.880 21043.475 16204.490 2107.184 807.740 143.930 19.087 11.589 52.691 255.532 471.227 353.864 154.197 16.245 3.439 2.275 1.520 0.458 0.384 255.165 150.623 38.770 13.344 75.105 1292.833 16055.166 24122.195 2833.404 205.710 134.692 2868.355 100016.438 100008.273 100004.398 8387.992 160.203 7.248 0.539 0.525 5.361 51.213 457.474 2011.126 1623.984 328.660 72.908 18.646 3.727 1.817 5.177 13.206 19.457 12.762 4.833 1.734 0.740 0.924 0.557 0.225 7.907 154.354 32.383 10.251 7.839 62.208 937.687 9523.667 14060.553 2013.974 157.109 90.609 975.383 42485.898 100065.664 100040.422 2259.012 87.237 5.210 0.398 0.161 1.484 9.728 43.419 111.916 95.017 34.445 9.457 2.401 0.562 0.192 0.427 0.945 1.272 0.903 0.299 -0.097 -0.093 -0.037 -0.151 4.568 126.867 115.462 11.862 2.524 3.160 21.483 175.582 843.507 1042.182 311.573 49.135 31.969 161.971 1248.575 4153.061 1946.457 263.658 24.773 2.385 0.167 -0.021 0.235 1.299 4.357 7.842 7.387 3.544 1.211 0.350 0.073 0.000 -0.016 -0.003 -0.003 -0.094 -0.253 -0.353 -0.360 -0.385 -0.252 15.988 635.689 31.255 3.698 0.580 0.755 4.097 19.382 55.697 66.167 29.594 9.348 10.496 62.175 566.518 1940.742 970.535 118.742 11.953 1.233 0.043 -0.082 -0.040 0.110 0.379 0.646 0.614 0.388 0.244 0.350 0.490 0.403 0.173 -0.016 -0.114 -0.194 -0.250 -0.219 -0.332 -0.385 -0.246 14.126 637.191 4.623 0.536 -0.228 -0.186 0.392 1.998 4.263 4.656 2.974 1.639 4.039 32.501 251.746 738.530 425.259 88.982 8.990 0.747 -0.019 -0.090 -0.088 -0.069 -0.030 0.000 0.035 0.170 0.688 1.965 3.226 2.789 1.262 0.339 -0.008 -0.072 0.001 0.087 -0.059 -0.198 -0.114 3.205 119.633 0.211 -0.297 -0.438 -0.442 -0.375 -0.161 0.184 0.319 0.190 0.204 1.134 7.654 37.995 115.364 1146.344 567.505 15.831 0.556 -0.051 -0.085 -0.085 -0.083 -0.075 -0.057 0.034 0.474 2.442 7.749 14.167 12.155 4.982 1.281 0.206 0.077 0.283 0.540 0.516 0.302 0.373 1.863 12.814 -0.376 -0.250 -0.222 -0.431 -0.457 -0.447 -0.404 -0.207 -0.151 -0.121 0.127 1.135 4.635 29.295 406.031 216.187 8.887 0.250 -0.091 -0.090 -0.081 -0.074 -0.068 -0.047 0.091 0.981 5.001 19.339 39.852 31.189 11.283 2.453 0.429 0.211 0.525 0.950 1.064 0.710 0.599 2.015 11.576 5.879 28.261 32.009 9.559 0.390 -0.377 -0.356 -0.159 -0.107 -0.140 -0.127 -0.092 0.218 2.354 10.972 8.422 0.897 -0.142 -0.152 -0.110 -0.088 -0.071 -0.062 -0.041 0.117 1.057 5.792 22.650 43.299 36.724 13.152 2.843 0.515 0.259 0.549 0.957 1.050 0.680 0.516 1.291 5.788 250.425 2156.122 2780.486 502.850 23.401 0.862 0.840 1.123 0.975 0.484 -0.079 -0.442 -0.509 -0.402 -0.212 -0.250 -0.458 -0.434 -0.266 -0.157 -0.100 -0.072 -0.060 -0.044 0.063 0.649 3.265 11.299 20.940 17.910 6.722 1.756 0.332 0.190 0.373 0.612 0.605 0.401 0.287 0.580 1.822 6101.716 100001.836 100006.695 16088.237 293.527 8.509 9.842 16.765 16.501 6.997 1.403 -0.179 -0.501 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5431.301 1348.255 22.647 12.185 3.511 0.712 0.093 -0.020 -0.031 -0.029 -0.028 -0.027 -0.028 -0.033 -0.045 -0.059 -0.075 -0.079 -0.073 -0.055 -0.036 -0.020 -0.009 -0.003 -0.001 -0.001 -0.002 -0.006 -0.010 -0.015 -0.021 -0.013 0.052 0.236 0.531 0.790 1.458 10.282 176.055 4530.926 89734.727 102781.688 11111.567 src/autodock/Tests/1pgp_ga_select_tournament.dpf0000666000017400001520000000576711572010552020374 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P SA # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map map 1pgp_rec.SA.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig_32tors.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution ga_tournament_selection # not working so removed 2009 set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/hsg1_small.OA.map0000444000017400001520000201474511003665633015574 0ustar mpmglGRID_PARAMETER_FILE hsg1_small.gpf GRID_DATA_FILE hsg1_small.maps.fld MACROMOLECULE hsg1.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 2.428 0.812 -7.490 1600.564 174.015 19.989 2.314 -0.095 -0.134 0.531 1.703 3.630 9.021 22.550 46.659 66.333 63.976 40.734 17.003 5.008 0.769 -0.422 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6461.364 56999.855 100032.641 100004.469 10643.120 831.514 81.459 10.791 7.764 31.487 153.601 810.765 4184.618 17039.930 84521.516 101641.359 43432.531 103857.672 145592.609 158655.641 103291.586 61939.078 463.317 6.991 10.795 23.927 45.189 65.420 74.023 86.828 105.781 96.115 54.309 22.739 13.147 21.385 35.174 84.640 271.499 463.915 452.057 758.995 2952.966 6011.923 4158.908 1058.008 173.295 26.519 8.357 19.862 87.085 358.257 1130.545 2681.313 10371.929 71938.945 101258.633 84611.852 103270.461 103885.422 184807.875 117447.352 4584.869 149.261 25.061 55.438 149.772 378.324 587.804 461.549 253.811 214.721 178.696 99.488 33.907 10.635 5.891 6.960 12.262 28.567 44.152 53.089 90.255 206.254 309.796 247.712 99.886 30.458 12.018 19.457 75.240 410.037 2339.695 9024.076 17695.453 13510.051 14129.241 19017.410 65263.852 101065.828 100245.203 100653.695 20618.010 658.153 53.532 79.653 226.954 826.380 3584.999 7400.321 4720.620 1281.247 515.649 365.083 181.076 53.459 12.830 3.075 2.004 4.050 6.149 8.052 8.968 12.222 20.947 27.217 22.661 14.013 12.868 32.133 94.664 308.680 2013.919 18404.668 79588.945 104668.367 48711.332 7953.727 2605.069 10041.128 100209.797 100040.844 97733.562 4014.683 239.451 60.095 177.366 590.258 3563.619 27424.664 82075.102 38398.590 5763.275 968.799 452.729 195.861 59.993 12.968 2.707 2.838 16.078 19.065 19.753 14.229 6.652 3.575 2.948 3.843 10.145 42.918 175.296 631.654 1607.674 7024.283 102730.383 119535.039 171254.062 51191.855 6732.953 890.106 851.060 3675.757 6705.697 2705.562 410.879 61.673 59.393 210.045 844.402 6778.085 75186.492 162847.500 133629.953 15118.752 1429.338 322.359 120.731 36.860 9.273 2.528 6.955 107.691 113.590 121.118 77.331 25.952 6.075 1.597 5.632 37.578 221.254 1197.951 5263.091 16512.896 17801.131 95213.867 105048.555 111832.258 17397.873 2367.000 395.835 139.727 176.444 218.147 134.456 43.633 23.323 66.142 243.304 871.569 6719.429 114933.625 171259.969 136565.062 43741.332 2181.121 229.019 53.913 17.493 5.423 3.110 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src/autodock/Tests/1pgp_gals_set_sw1.dpf0000666000017400001520000000253012037046154016552 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set parameter_file AD4.1_bound.dat # New parameter library intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule torsdof 6 rmstol 2.0 # cluster_tolerance/A ga_pop_size 50 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations set_ga # set the above parameters for GA or LGA set_sw1 # set the above Solis & Wets parameters gals_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/hsg1_small.P.map0000444000017400001520000210721411003665633015466 0ustar mpmglGRID_PARAMETER_FILE hsg1_small.gpf GRID_DATA_FILE hsg1_small.maps.fld MACROMOLECULE hsg1.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 2.428 0.812 -7.490 7662.429 844.990 103.385 16.569 4.274 4.065 7.577 13.803 23.868 50.846 117.207 234.330 329.530 318.004 205.222 89.500 30.341 8.963 2.801 2.668 6.328 15.664 37.852 124.464 649.896 4511.014 25051.949 70196.992 79993.867 84782.508 32987.430 5828.338 885.694 144.679 45.431 85.166 329.150 970.406 1620.422 1469.515 895.269 1005.945 201.923 42.681 12.763 10.520 21.815 47.729 86.637 136.902 282.393 784.616 1896.579 2756.334 2226.954 1105.352 367.647 98.324 24.772 6.224 2.554 4.124 9.814 21.862 53.838 178.210 726.253 2392.659 5177.708 8305.887 9526.526 5147.798 1525.483 377.267 98.313 31.547 32.779 86.478 201.706 324.181 320.685 268.109 238.968 86.792 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135.679 24.808 8.073 6.300 8.519 15.405 35.779 101.049 302.565 692.016 908.975 653.674 309.550 169.980 275.440 772.261 1760.134 1958.360 1406.937 1402.651 1835.450 4.374 9.045 33.509 169.279 957.106 3985.497 9054.827 6766.919 1882.303 367.926 189.928 752.204 8787.824 100624.234 100648.758 101122.086 102368.367 102713.742 16569.705 1264.421 181.159 32.681 8.389 5.974 12.460 35.337 111.093 448.251 2038.177 7058.616 11710.774 7086.639 2003.867 767.451 1563.543 8468.762 31572.105 38284.656 16348.047 6812.759 8276.477 8.328 12.144 39.502 211.145 1326.917 4361.403 4385.882 2496.786 769.225 186.303 85.033 300.438 2780.934 38163.844 100479.320 101747.750 104688.031 67314.234 6820.470 1080.692 195.333 41.383 15.029 13.242 25.512 74.679 280.206 1605.014 12845.428 83627.531 100059.250 75664.039 12182.677 2802.346 8664.729 100545.633 100291.820 100524.273 102766.344 31612.660 25525.398 27.094 24.953 58.703 268.355 1981.779 7244.994 4343.332 882.274 232.722 65.605 34.678 104.180 583.233 3776.594 18553.521 36171.535 25729.082 9745.601 3103.101 762.347 171.576 60.900 45.780 39.404 47.590 121.288 462.176 3617.253 46230.363 100098.039 100097.422 100312.562 42919.504 6600.482 26482.195 101415.289 100810.977 100957.109 103212.594 96456.820 32473.961 83.043 69.593 113.942 259.404 916.969 2414.451 1456.838 327.174 73.280 22.561 14.006 30.393 115.331 448.871 1247.644 2280.002 2792.503 2206.096 1105.840 358.357 148.183 161.886 205.445 161.645 97.811 136.391 486.524 3618.369 50935.477 100100.570 100109.633 100375.172 47479.984 7736.133 30119.049 103061.875 104903.922 106066.438 104228.281 98778.703 14160.959 241.056 299.697 536.307 696.164 602.278 506.524 307.336 104.519 32.928 16.938 15.281 19.079 32.167 75.856 178.122 333.700 480.197 486.897 303.844 165.265 247.350 630.994 911.260 628.986 252.291 137.645 304.850 1850.704 15296.995 100069.648 100083.898 100274.492 16188.839 4474.458 12694.617 112716.820 161736.484 194459.703 130574.594 31231.188 4474.433 883.557 2211.203 6169.513 7896.091 4218.492 1268.833 309.612 89.485 47.611 55.420 68.976 65.594 47.255 35.106 41.087 65.675 94.893 96.560 81.101 126.295 474.062 1575.441 2571.237 1708.021 511.190 140.928 142.725 512.378 2550.223 9875.045 16640.932 9169.283 2905.421 1619.032 6010.312 67576.758 151100.562 168517.625 122100.094 16923.145 2140.207 5140.797 24709.887 100425.445 100366.008 75798.328 10011.104 1137.075 223.652 188.064 312.216 458.936 420.831 243.976 94.328 34.833 19.736 20.056 21.751 31.335 109.577 539.163 1848.636 3041.055 1849.880 583.131 131.915 60.798 122.822 367.247 915.246 1217.872 896.623 526.582 899.527 6957.641 76235.352 105352.609 103401.812 101816.188 16142.570 1623.203 61951.113 108328.852 101229.742 100480.234 100421.867 68690.844 4049.759 753.897 1113.243 2249.995 3544.301 3074.915 1397.737 378.717 87.609 20.671 7.372 6.421 15.716 67.147 282.062 907.932 1340.772 908.675 304.052 79.508 26.336 30.235 62.328 117.467 168.787 191.388 261.948 1617.460 37901.109 118599.977 147696.125 102106.922 55669.547 6005.151 865.333 123267.938 200275.953 105056.281 101140.961 102158.133 103816.250 9794.771 3725.223 10468.967 23709.459 27944.971 18876.865 6179.549 1309.519 217.309 38.108 7.632 3.139 7.585 28.785 96.988 229.234 324.505 245.476 103.561 31.509 10.934 10.516 24.151 77.235 252.110 697.865 1089.194 2740.044 73331.156 102541.234 106221.672 14092.707 4980.068 1172.876 308.187 114898.508 200251.172 113410.883 106177.250 134687.516 192755.734 67673.266 29977.760 103913.953 112982.125 141879.953 87917.078 17607.582 2532.075 358.062 56.236 9.907 2.743 3.719 10.060 25.475 50.167 63.419 52.599 26.005 10.282 5.869 11.855 49.531 267.196 1736.931 8051.620 14143.600 8628.808 9548.457 31969.635 10601.923 1513.858 553.396 205.340 85.261 104609.883 142182.094 113272.938 142389.203 200100.938 116944.219 105850.617 192996.094 110207.695 112386.914 138203.094 138157.000 23469.986 2827.498 385.929 61.715 11.338 3.225 3.288 5.818 9.777 14.440 16.059 13.470 8.708 5.786 8.374 28.134 139.034 924.147 9039.603 81737.602 100190.281 81621.594 9226.951 1697.665 603.457 200.217 94.438 52.316 29.407 104198.094 53771.172 20088.338 116857.336 107716.125 102262.789 105860.438 200241.016 122715.375 105608.828 110983.211 112016.461 21422.689 2171.011 337.509 60.483 12.588 4.132 4.419 6.894 10.337 13.930 15.417 13.956 10.363 9.618 20.539 85.986 430.433 2443.301 21563.432 103175.898 101622.148 100515.797 19000.871 1336.091 205.451 91.309 67.720 47.126 28.652 19292.350 4301.597 6350.912 100985.367 100640.914 100501.523 103011.523 150938.641 120666.492 104811.695 112417.312 116796.523 17455.902 2842.730 479.366 83.049 15.844 5.072 5.608 10.079 17.441 26.983 33.866 30.066 22.231 20.427 49.441 265.660 1720.327 11698.277 53592.785 150936.906 118277.078 103237.852 12127.971 1075.932 270.914 213.406 164.727 104.954 65.609 1673.118 642.385 2167.413 28761.822 100086.453 100153.547 100889.883 99842.742 58783.531 118801.031 183863.453 115433.078 70289.562 10137.908 1164.778 147.112 22.861 6.378 7.306 15.813 32.320 55.715 68.250 61.433 42.630 35.900 96.774 649.427 6669.329 84419.500 103706.133 114489.367 126459.062 28385.465 3769.527 759.529 586.884 689.779 527.693 328.422 254.449 941.154 264.215 532.145 3172.175 16613.850 41877.656 28889.498 8247.177 8028.891 56024.668 104050.594 101420.523 100353.773 23894.377 2012.801 213.765 29.031 7.423 11.054 30.136 69.780 119.754 137.674 104.815 61.590 48.863 140.134 1038.543 13448.321 104537.477 118860.680 131143.938 113405.594 34801.844 2893.691 889.497 1345.974 2194.102 2275.436 1640.781 1591.848 3953.094 430.979 147.677 383.004 1118.421 1869.402 1679.034 1100.373 3847.732 42248.367 100321.906 100161.852 100061.172 19872.914 1724.355 186.311 27.057 8.859 19.340 67.084 185.446 325.325 324.928 194.294 85.723 55.844 145.505 1011.098 11434.203 130150.734 200178.719 200240.125 200330.375 31759.553 2876.426 1105.349 3281.453 11880.625 25597.941 16876.941 14363.921 9654.840 731.514 91.029 64.568 117.996 162.175 172.472 277.383 1441.566 10769.877 50808.332 92576.844 34579.062 5966.365 783.252 107.364 18.024 9.309 31.744 129.811 443.476 804.141 758.470 357.771 117.687 55.417 122.309 728.753 6929.083 106578.031 200320.531 200188.828 138185.203 29902.787 2375.060 1550.080 11445.884 101005.555 101007.031 105352.016 113285.984 8037.937 631.600 76.442 24.211 22.202 24.951 32.551 81.334 359.387 1604.961 4682.043 6476.239 3686.662 1112.532 223.088 42.509 9.276 8.631 36.176 164.253 582.015 1247.734 1072.461 477.497 130.192 47.105 85.777 482.120 4143.474 50766.367 109121.750 107745.406 103555.242 16220.839 1644.664 3006.089 31359.035 109081.930 102183.492 111014.398 150406.906 2216.923 282.689 58.013 29.087 19.501 12.882 11.554 23.451 77.314 224.389 486.370 594.723 425.170 173.661 50.056 13.517 4.107 6.369 29.512 124.590 401.457 780.832 725.581 327.597 95.346 32.869 55.291 378.365 4468.119 43676.480 72533.367 71855.383 25189.873 3622.407 1173.246 25223.096 113982.203 200136.016 124738.359 108975.305 127768.922 427.363 116.971 66.832 57.659 40.786 21.916 11.230 9.755 17.227 36.755 59.843 70.786 52.973 28.525 10.727 3.354 1.361 3.300 14.295 53.851 151.489 261.806 244.635 125.250 44.256 16.747 31.360 262.358 3664.111 36945.277 34165.973 6557.627 2166.165 593.286 1233.416 84443.680 102916.305 118495.414 129256.539 30921.889 40237.762 133.722 87.395 100.641 103.018 73.417 42.095 25.631 16.542 11.305 9.431 10.586 10.621 8.310 4.764 2.011 0.516 0.185 1.169 5.218 16.950 39.416 60.961 61.060 35.191 14.161 6.456 13.356 89.360 753.465 3557.578 3671.284 924.054 261.097 113.986 484.691 14463.046 100475.195 101549.406 17133.986 3040.427 4530.005 164.164 105.905 124.099 135.412 119.670 114.209 110.214 80.325 44.353 18.057 6.735 2.931 1.467 0.584 0.043 -0.251 -0.270 0.092 1.284 4.104 8.859 12.603 11.908 7.483 3.428 1.718 3.582 17.822 82.953 208.786 219.111 101.175 39.069 23.830 92.042 805.969 3917.709 4016.294 965.633 424.979 867.786 623.806 194.498 144.687 189.456 321.413 600.512 800.687 600.679 254.903 80.084 19.823 4.844 0.892 -0.080 -0.355 -0.430 -0.414 -0.299 0.021 0.647 1.494 2.073 1.933 1.282 0.442 0.074 0.469 2.618 8.325 17.159 17.430 11.388 5.577 4.316 12.263 50.188 124.444 136.991 85.455 93.081 308.859 4129.603 582.587 232.241 436.669 1582.333 5125.013 9062.308 5503.510 1721.474 349.528 63.067 12.023 1.970 0.042 -0.371 -0.434 -0.423 -0.390 -0.323 -0.195 -0.045 0.035 0.013 -0.127 -0.282 -0.377 -0.324 -0.011 0.601 1.320 1.458 0.950 0.362 0.251 1.152 3.953 8.269 10.627 13.017 28.856 109.239 24154.109 1895.057 436.594 1211.927 8439.057 46138.828 100029.945 56007.305 9843.017 1194.914 163.305 24.247 3.871 0.349 -0.308 -0.407 -0.409 -0.398 -0.382 -0.361 -0.343 -0.337 -0.358 -0.397 -0.427 -0.455 -0.463 -0.435 -0.374 -0.322 -0.318 -0.392 -0.485 -0.520 -0.423 -0.112 0.397 1.177 3.081 9.612 32.500 76831.141 3548.121 663.870 2347.061 23953.871 100075.398 100030.047 100009.523 28655.434 2502.563 269.639 35.699 5.376 0.580 -0.252 -0.389 -0.393 -0.383 -0.379 -0.372 -0.375 -0.382 -0.393 -0.419 -0.435 -0.450 -0.466 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-0.443 -0.347 -0.074 0.833 4.215 19.127 85.217 302.290 670.671 779.677 401.431 125.084 29.792 5.885 0.852 -0.203 -0.223 0.583 3.606 12.788 38.879 86.699 152.858 225.620 342.053 435.904 999.293 4607.963 5040.100 1072.124 182.758 123.064 171.549 198.291 159.005 81.320 29.105 8.754 2.002 0.097 -0.349 -0.357 -0.116 0.583 2.934 13.832 82.648 582.890 3614.539 14090.836 17103.334 5594.601 987.100 136.153 20.767 3.373 0.504 0.497 2.881 13.994 58.106 229.771 662.515 1293.201 1441.893 1382.668 1570.210 349.145 1049.189 2050.428 2015.963 984.549 303.002 74.309 18.551 7.315 14.427 45.280 128.950 255.067 310.063 214.061 100.233 37.163 17.454 45.826 398.733 5963.187 100005.719 100035.953 100240.234 101611.266 110782.672 68219.844 53035.520 20534.145 5763.255 2292.865 714.472 183.675 41.784 11.005 9.402 21.539 52.288 111.183 325.835 1345.660 285.451 699.998 1082.437 973.211 510.044 179.571 52.775 16.910 12.698 39.621 164.663 597.043 1386.632 1865.866 1136.951 428.805 127.432 43.485 41.069 240.972 2701.941 41830.695 100012.008 100057.508 100244.070 100926.164 11123.350 3255.176 1773.374 970.131 518.160 211.361 66.985 18.782 7.084 10.117 26.649 61.226 106.858 170.777 396.204 328.427 855.255 1298.982 1069.952 471.949 159.496 51.110 21.779 22.514 83.642 429.255 2005.359 6504.162 9129.561 4861.786 1537.258 463.367 157.298 62.253 107.711 684.408 5496.669 34571.430 92565.727 61855.172 12846.983 1909.378 469.150 258.445 182.041 111.366 54.384 20.804 7.242 4.178 8.788 23.783 53.256 86.274 107.961 165.025 308.992 803.837 1220.689 993.955 455.540 154.467 65.210 38.746 39.154 123.485 692.054 4022.375 14062.984 20492.525 11837.068 5472.427 2550.504 904.636 215.483 74.150 145.687 596.334 1995.919 3687.427 2924.139 1128.298 296.777 95.098 51.021 36.408 24.920 14.025 6.610 3.035 3.116 7.379 17.534 35.052 54.872 66.284 90.926 187.776 435.471 647.560 538.534 278.022 153.475 126.527 98.747 68.700 124.037 619.368 3257.077 12417.501 21666.432 34426.535 63815.312 34924.809 7097.784 1053.796 157.406 50.964 84.167 185.770 270.220 224.318 123.635 50.380 21.976 14.739 13.172 11.714 8.890 5.795 4.637 6.501 11.987 20.725 31.016 41.671 54.612 78.806 79.702 160.728 220.049 201.898 169.362 219.862 294.621 247.791 131.264 105.520 352.537 1542.891 6192.043 39642.324 102927.266 100856.750 100212.219 56062.359 4017.107 387.588 55.007 20.956 23.636 29.220 26.411 18.541 12.561 13.048 21.748 34.227 39.623 34.287 21.978 17.885 26.988 52.753 87.603 101.555 95.745 98.376 121.741 27.023 46.823 70.346 102.931 216.315 453.983 627.278 449.945 207.316 92.859 160.733 706.714 5411.835 100909.164 100618.812 100291.266 100156.484 100110.750 8378.480 626.079 76.312 15.084 6.376 5.420 5.470 7.004 14.065 37.887 98.092 187.417 240.336 190.633 103.842 71.722 127.896 340.935 695.919 761.531 532.246 339.703 290.264 10.498 21.763 55.185 224.237 1359.758 4210.102 2958.403 763.744 225.041 74.685 83.916 400.331 4122.127 68452.555 100152.781 100174.117 100228.117 100228.469 6627.802 583.493 79.062 17.116 6.858 4.881 5.654 11.765 36.066 129.014 461.587 1200.399 1604.017 1127.352 467.490 249.479 622.003 2542.911 7067.079 8377.275 4171.373 1463.525 838.286 9.865 29.214 117.895 927.171 18952.104 100519.156 63345.562 3334.668 248.126 51.721 42.902 192.328 1512.867 15232.259 100083.398 100184.953 100331.883 22089.660 2543.606 351.661 71.767 29.881 22.840 18.923 15.584 24.281 77.984 366.166 1733.983 5973.802 9854.493 5996.840 1823.036 714.751 2495.411 18268.193 83684.875 100175.586 34952.137 5917.797 1913.252 21.530 59.965 240.972 1848.697 64014.891 101186.438 100609.828 7100.692 279.581 35.814 20.134 69.423 358.979 2017.935 7703.769 14072.676 9327.723 2830.553 699.279 184.927 91.671 121.563 157.285 121.910 60.941 46.385 124.523 705.664 4338.643 18161.684 31481.807 18202.797 4162.552 1362.362 6345.409 75993.711 100863.000 101036.727 100946.367 16337.287 2823.718 58.246 142.064 412.351 1569.409 14481.037 99109.273 36817.379 2230.607 162.490 23.908 10.048 21.118 76.113 266.723 674.987 994.606 893.682 483.096 222.696 143.087 327.138 918.044 1458.916 915.631 335.730 105.474 142.428 708.980 4339.186 19871.686 34592.719 19921.785 4534.495 1514.274 6883.478 87454.031 114025.648 120513.734 108562.328 19083.908 2923.203 192.830 500.289 1146.042 1912.245 2660.514 3578.001 1999.390 432.941 77.888 18.977 9.793 10.760 19.768 43.800 88.459 127.711 135.508 110.982 96.636 258.031 1586.922 7327.045 14091.134 8027.488 1717.525 287.183 123.964 421.468 2011.235 7043.085 11703.772 7086.352 2174.976 1167.651 6381.015 73779.641 200198.359 200510.828 147289.891 21022.203 3253.012 811.058 3011.221 8730.133 12399.820 7119.003 2371.276 693.543 191.771 60.942 36.507 32.956 27.715 19.831 16.619 18.920 24.763 30.014 34.125 80.266 510.261 4689.580 34557.555 81490.781 38346.172 5598.022 594.365 111.662 163.352 565.343 1492.327 2163.878 1417.811 656.958 971.419 12632.736 104048.969 110398.141 113797.078 108470.641 67071.445 5481.995 4593.681 32970.996 103077.883 104418.242 103047.219 13853.258 1531.344 286.260 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200125.938 200067.797 168322.688 107655.289 91881.242 3149.842 229.454 43.282 26.058 24.970 28.457 3024.776 476.841 1400.011 12826.630 100071.391 100143.648 100860.625 44615.152 50462.734 200357.578 161874.359 112762.398 101606.656 83777.188 4022.683 337.990 56.905 62.501 158.280 392.096 1168.954 3665.972 7226.750 6115.429 2396.979 981.730 853.282 1887.433 19318.242 102079.492 112334.289 200301.359 200115.234 150813.406 13301.654 1142.452 135.032 41.567 35.921 50.426 96.194 3013.271 425.416 385.894 2014.553 8325.231 18196.660 14173.478 5882.844 24972.281 104439.914 103431.086 101201.461 100290.594 100061.109 9052.636 561.091 65.394 47.020 141.098 540.487 2398.430 8227.227 15515.837 12381.505 4065.051 1309.734 1242.972 4327.778 47965.273 107355.000 104390.938 105079.680 107051.586 104049.867 5695.206 527.036 102.161 78.173 108.028 181.664 493.354 25462.854 1265.878 177.318 284.381 736.798 1216.102 1094.307 1561.789 18511.555 100381.773 100295.523 100146.789 100050.969 100015.320 7644.313 488.429 58.897 46.432 230.898 1585.091 10856.306 35846.910 38863.715 14457.590 3902.198 1113.211 1617.956 8053.984 48011.902 126475.000 111606.586 103215.711 101262.750 76024.172 3582.612 347.018 130.508 213.160 359.853 673.152 2638.212 91177.508 2586.412 180.215 56.978 88.980 124.568 163.970 557.980 5547.604 92598.836 100036.055 100021.219 100009.320 41831.715 2702.026 254.693 40.258 57.282 491.519 6220.562 91580.516 101603.492 103160.852 50032.520 4495.252 830.522 1632.943 9000.935 35281.887 122062.992 115146.562 104192.492 101313.234 14292.569 1305.194 219.141 228.437 540.552 958.796 1812.574 10306.274 65552.789 2202.899 149.875 23.621 15.807 20.994 39.968 165.662 1044.321 7037.098 28658.143 46067.594 21740.160 3987.791 594.469 90.628 22.093 63.050 631.839 10625.937 100146.219 100374.562 100597.828 100529.906 5886.292 623.559 952.501 4201.282 13827.593 21082.283 24057.000 22572.357 9297.711 2014.242 382.736 178.324 399.309 865.087 1552.624 3086.959 21906.834 10893.269 815.635 82.596 14.640 6.899 6.664 11.838 40.504 165.034 595.333 1484.892 1995.228 1283.595 424.943 106.841 25.160 11.394 46.829 433.325 5591.579 81495.766 100071.281 100102.023 47406.758 3109.325 356.106 340.901 1177.330 2715.911 3571.286 2833.484 1945.554 1043.749 366.607 138.421 285.347 921.772 1319.314 1402.063 2758.682 16509.025 1419.411 209.626 34.914 11.814 7.636 6.022 5.683 10.186 27.979 71.055 135.947 153.450 113.261 56.035 20.592 6.534 4.835 23.563 162.565 1340.594 8790.018 31165.539 25431.615 6118.726 856.223 131.528 97.868 230.989 454.089 584.956 482.334 332.545 188.283 87.860 77.117 365.941 1402.705 1569.252 890.656 1384.187 5629.277 281.612 59.769 18.964 12.566 10.923 9.055 6.678 5.375 6.772 11.054 16.833 18.479 14.807 8.175 3.644 1.276 1.619 8.089 42.090 212.483 778.189 1703.213 1451.472 623.376 155.306 37.363 25.803 47.524 80.296 100.967 93.586 67.601 39.975 23.762 37.461 174.289 563.580 612.842 336.533 440.434 1224.691 100.400 29.889 15.633 14.420 15.749 16.336 14.220 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64375.379 123848.758 107414.102 22887.777 3288.324 545.209 123.741 36.331 14.061 13.564 24.083 39.777 49.674 42.517 28.534 16.069 9.235 12.740 57.201 349.577 1996.219 9044.143 19873.172 15252.656 4517.096 1343.779 1684.786 3885.538 4760.930 2730.760 792.001 178.349 42.319 45.954 226.008 1288.406 6490.304 16692.900 17234.705 10336.080 24482.869 100942.406 101551.273 101574.578 51686.227 4532.764 742.731 224.795 75.153 25.895 21.288 39.361 66.035 86.019 79.847 60.587 40.734 21.870 14.274 30.677 129.709 557.053 1722.044 3158.053 2519.313 1006.617 347.569 245.072 331.924 369.816 246.455 104.772 37.248 17.055 38.427 200.208 1117.403 5081.713 12794.476 11958.286 5796.289 26885.447 100338.383 100253.336 100323.758 56546.820 5140.624 1143.838 426.706 139.482 42.766 29.320 54.282 102.862 159.230 199.804 210.319 150.095 76.136 31.565 20.275 40.779 117.429 273.539 429.037 354.328 194.151 80.249 46.581 43.318 43.296 31.594 18.004 9.554 9.582 25.419 112.095 492.629 1730.683 3711.655 3775.057 1991.709 8999.423 62064.766 100137.508 92801.133 17256.793 2983.005 1287.280 562.430 175.238 52.429 32.492 62.276 143.255 308.132 618.993 870.948 649.554 274.940 88.248 28.875 20.230 32.336 52.649 65.241 57.002 35.319 17.979 10.050 7.961 7.221 6.022 4.781 4.934 7.608 16.439 47.826 154.093 409.908 747.014 718.041 527.287 1951.298 6617.913 11778.903 8509.563 3005.401 1414.103 917.399 441.569 145.623 45.921 30.254 62.728 201.586 688.454 1892.960 2938.708 2160.187 787.028 201.395 50.255 22.745 21.462 22.405 19.865 14.578 9.291 4.966 3.126 3.034 3.757 4.253 4.590 5.599 8.076 13.318 25.341 52.305 98.088 139.397 139.851 180.353 372.510 708.569 1129.950 1014.528 859.634 860.593 627.665 305.985 107.524 37.943 27.904 63.912 250.435 1063.146 3428.159 5974.878 3994.463 1288.744 293.686 70.052 28.914 25.294 22.970 17.621 11.375 6.643 4.146 4.040 6.456 9.907 11.945 11.476 10.118 11.945 20.216 35.649 55.358 68.968 66.366 62.434 106.794 83.421 156.052 391.457 1215.859 3747.216 7179.884 3933.756 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85053.578 161841.172 112884.969 102185.203 114089.484 200108.469 107756.359 100691.430 100120.828 8342.799 744.244 91.065 25.624 18.427 18.350 19.412 19.846 17.432 18.310 36.345 100.069 231.525 344.621 299.022 179.788 84.326 35.218 15.149 7.673 6.421 8.184 16.651 44.939 123.813 250.110 347.602 512.320 1713.371 6960.484 18723.484 17000.557 5858.319 37442.656 42447.227 93971.047 64562.887 95715.352 102199.797 100815.062 56330.301 5183.002 566.166 110.290 68.837 68.251 53.058 41.911 36.271 32.312 33.530 76.907 244.280 644.453 1050.242 923.321 429.583 151.504 52.115 19.144 6.960 3.241 4.525 14.723 50.595 145.950 294.311 376.840 360.189 458.474 881.209 1400.356 1279.013 682.575 4062.787 2933.591 4133.083 5694.205 17673.059 43223.547 38487.102 11315.692 1984.282 386.341 219.382 325.755 360.865 218.352 102.695 60.567 45.095 46.470 109.488 408.151 1206.402 2017.078 1640.823 751.404 272.267 103.664 39.284 14.079 4.936 4.207 11.845 40.245 107.664 212.966 266.099 224.468 185.070 221.724 255.014 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2314.624 5170.514 7882.067 5708.334 2014.664 929.216 1380.219 4681.416 12217.526 10888.134 3413.897 570.509 96112.164 103528.117 101425.500 100508.492 11823.963 1070.620 130.150 79.881 501.269 3933.378 23001.096 42598.414 17153.400 2910.871 762.093 3668.007 42586.938 176073.125 200200.391 200233.062 131727.734 19496.014 1427.415 185.351 36.843 18.833 37.844 86.027 163.291 277.481 464.828 633.861 503.669 327.943 576.282 4042.728 43237.227 100617.633 100340.086 31283.166 2643.622 200374.031 110076.266 101182.297 100261.617 46136.168 2521.724 221.623 73.535 351.304 2365.308 11639.077 20823.865 8823.074 1775.207 458.903 1388.273 15939.521 118298.141 131936.078 118033.008 106412.695 64451.562 3474.792 512.259 93.225 22.859 16.266 27.273 46.742 67.603 86.416 93.515 87.328 128.930 701.448 9921.297 100434.523 100432.180 100239.766 100187.727 7250.112 200143.125 118564.078 101307.125 100163.031 61849.270 2926.643 230.073 53.642 138.764 672.940 2182.295 3330.945 1937.854 808.347 610.901 957.000 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46301.957 13025.786 2486.995 215.608 118.043 97.938 70.776 43.438 25.578 15.103 8.888 4.841 2.651 1.555 1.235 1.451 3.000 6.859 14.710 27.037 46.927 66.910 70.584 52.911 31.242 27.394 57.203 123.082 200.947 205.849 137.364 72.036 46.727 69.267 276.160 1299.322 4955.513 9580.076 7903.950 3946.191 3145.175 2672.779 1214.563 434.360 655.238 227.733 101.385 71.519 55.767 38.195 20.920 10.041 5.177 3.486 2.996 2.717 3.272 6.447 14.618 29.777 50.625 73.262 92.776 89.822 64.746 37.149 31.026 61.481 139.854 231.754 235.072 184.046 142.143 104.805 90.210 185.706 681.612 2029.161 4053.603 4658.614 3038.980 1255.637 481.381 203.930 89.594 8947.025 1671.942 424.941 224.214 150.731 88.265 41.066 16.895 8.142 6.493 6.638 6.325 6.917 12.324 29.901 65.479 119.475 191.197 266.017 259.167 156.141 67.048 35.165 47.601 95.616 162.568 210.351 264.618 324.794 275.330 174.951 224.878 803.221 3800.135 16955.662 45197.711 35410.266 8675.968 1287.056 190.120 41.985 101517.766 13173.779 2784.560 1141.111 522.744 232.369 86.903 29.863 12.792 10.668 11.846 11.248 11.287 19.538 51.029 137.272 396.222 1248.096 2864.083 3000.749 1248.334 323.088 75.143 35.015 51.458 91.536 172.513 389.013 603.934 531.577 302.922 311.346 1541.296 17289.924 105114.922 106214.922 102939.492 100806.438 6939.509 520.659 64.907 126192.078 100457.695 37183.445 9812.128 2788.966 872.914 226.982 54.918 18.668 14.169 15.578 14.614 14.212 25.559 80.253 339.631 2053.529 15186.961 82890.219 92078.648 21185.965 2467.882 273.777 44.629 27.141 49.449 137.484 363.552 638.185 568.417 307.491 349.114 2472.251 62476.328 102625.680 103717.359 102741.719 101464.180 22957.949 1150.350 126.276 200215.031 135789.797 107696.500 108018.688 18267.771 3959.362 626.753 106.822 25.192 14.033 14.433 13.532 13.712 29.020 126.918 844.187 9548.214 104725.945 107062.273 104333.523 101291.211 14345.703 829.785 78.868 18.370 25.583 75.888 192.205 334.133 307.231 199.031 279.131 2308.012 61996.191 102298.945 109095.711 122203.422 120037.570 28884.531 2184.899 268.007 200428.359 111277.742 123074.000 176058.500 66471.445 10647.053 1327.697 171.319 30.080 12.619 10.715 10.242 11.387 30.078 162.466 1315.732 21784.594 111708.820 119874.508 110733.344 102709.625 38778.574 1415.201 105.003 15.773 11.898 29.855 68.653 103.271 101.671 86.205 159.489 1084.856 15118.419 114079.211 200212.047 200217.438 200214.906 106341.680 8860.235 808.232 105834.750 104800.805 125522.289 184978.078 73607.719 11629.715 1452.385 180.267 34.326 14.848 10.427 7.931 8.671 25.164 145.491 1147.544 14558.225 110738.266 118169.891 109866.500 102523.367 23450.502 1060.538 96.033 13.525 5.613 10.115 21.101 32.544 37.728 43.540 93.025 505.949 4990.035 87176.867 136920.266 130657.094 108453.508 102052.828 38594.223 1998.928 101960.367 104692.039 111090.547 122078.234 22432.570 4934.527 840.765 159.170 69.920 53.340 31.107 15.117 9.015 18.094 85.891 521.300 3863.436 38550.938 106015.359 103751.883 53900.703 4587.242 424.292 62.817 12.739 5.143 7.906 17.733 35.437 57.908 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26.481 58.354 149.042 289.388 349.547 237.673 108.200 41.160 43.850 188.791 1015.534 4559.963 11835.356 14709.496 11019.673 5908.784 1753.886 381.697 83.390 36.955 42.111 58.257 96.303 182.580 280.850 276.326 158.589 66.650 246.553 169.120 126.467 126.522 116.750 79.301 39.141 17.117 10.671 11.544 13.123 13.007 10.406 9.051 11.972 21.028 32.494 38.011 29.287 18.954 21.795 86.684 616.255 5118.205 46227.645 100607.461 101726.656 44749.723 6830.111 1305.988 286.314 80.642 69.429 95.092 103.183 94.900 104.236 121.444 112.802 70.087 33.136 485.946 446.527 578.458 954.121 1055.411 605.057 220.807 73.312 42.474 51.400 65.789 58.117 35.966 16.902 8.200 5.597 5.602 5.874 5.916 8.582 26.759 151.486 1332.058 16672.299 100115.859 100234.984 100472.758 100689.023 14466.892 1294.829 209.406 87.384 136.848 233.839 272.136 244.280 149.427 78.156 45.619 26.015 13.759 1285.699 1577.273 3789.528 10848.010 12791.073 5527.789 1321.976 298.681 176.095 288.239 404.785 331.040 177.859 64.369 22.274 8.149 4.668 4.742 6.761 12.410 38.179 182.994 1482.879 21898.035 100162.195 100132.102 100131.508 100140.922 16707.607 1261.211 164.163 97.274 220.827 504.698 1544.235 3691.657 1931.328 347.229 58.616 16.535 6.218 2782.675 5089.149 26934.752 100301.695 100143.688 56103.992 7149.189 985.738 612.987 1527.723 2516.788 2003.191 847.476 233.499 59.781 19.000 12.884 19.760 30.573 36.765 55.286 174.758 948.968 8563.290 92795.617 100147.117 100073.312 83604.258 7057.432 700.825 109.652 82.474 254.668 1562.723 36573.223 100680.203 84547.633 3005.820 205.721 30.190 7.266 3607.116 9968.902 101446.484 101306.727 101001.352 100502.594 20197.609 1975.568 1771.339 6041.700 12768.429 9854.103 2931.654 611.613 124.282 37.870 42.143 99.640 189.111 207.230 146.496 151.857 444.829 1975.382 10079.609 28791.609 28710.502 9060.469 1607.457 245.592 53.794 60.582 254.266 3900.119 101348.695 102540.188 102313.688 10807.637 450.204 63.526 15.294 2770.309 10732.084 109573.453 122643.414 116907.992 104568.188 20864.449 2405.977 3065.200 12847.282 31492.678 21754.824 5979.922 985.770 176.229 64.418 144.313 541.130 1242.026 1346.242 640.373 233.804 209.169 448.620 1110.870 2080.269 1886.999 913.110 275.906 68.231 24.068 41.810 209.274 2461.541 86997.047 106846.234 105790.469 6883.638 609.436 110.088 33.612 2826.492 16442.721 129825.898 200513.953 200207.734 123357.414 11062.601 1736.830 2460.529 9932.890 23847.971 16609.434 4690.777 856.496 160.969 95.364 384.527 2011.049 6109.849 6685.204 2578.469 561.560 142.731 120.967 172.490 222.379 204.623 117.884 53.268 23.046 14.843 32.363 152.938 956.928 5587.098 17054.809 11204.376 3114.842 792.275 215.579 79.570 4235.434 53374.508 105920.414 112572.109 114420.172 106458.859 13260.431 1237.535 1098.096 3214.145 5983.329 4686.203 1728.539 409.965 97.647 107.469 631.477 3937.262 14084.130 15508.466 5113.688 849.547 141.793 46.019 39.060 40.917 42.760 42.771 43.530 36.801 28.723 35.801 113.380 497.480 1928.865 4921.875 6519.504 4834.070 1999.202 584.381 209.250 4113.515 58368.594 102708.156 102880.195 112521.656 121828.242 16818.965 1132.887 382.364 680.648 1054.515 908.069 403.798 127.427 46.391 81.474 470.270 2800.659 8794.074 9646.410 3608.277 673.004 107.488 23.670 15.995 28.748 67.074 137.047 211.567 198.800 129.347 86.550 138.812 589.673 3140.981 13508.155 33911.938 29116.246 9792.188 2014.305 642.284 1950.927 16712.898 101491.789 113232.781 200253.141 176004.531 104476.750 2260.835 295.611 247.149 237.941 171.482 88.927 35.245 19.033 40.899 190.432 845.374 2009.609 2367.700 982.589 246.398 50.297 14.549 19.515 74.615 279.084 760.761 1373.764 1299.081 748.241 391.940 348.000 1480.186 14271.418 106626.039 116733.789 115361.891 89116.125 9419.944 3058.497 598.651 2372.893 13452.276 60804.102 124714.750 105736.484 101047.438 3980.856 1817.403 1603.221 700.347 201.502 50.808 15.584 8.041 15.648 53.812 166.055 327.712 351.275 189.216 68.153 20.313 11.890 38.585 204.430 999.091 3848.853 8371.643 8119.108 5583.492 3103.625 1514.598 3917.830 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15.086 57.232 315.294 2045.519 15533.990 112041.352 110276.586 104013.352 109779.188 200233.078 117312.820 106891.953 150921.594 200281.531 110172.156 72720.203 105987.578 124611.625 14.731 19.080 26.816 39.033 99.639 788.965 13097.068 102346.492 116636.961 175570.016 192613.062 37480.312 4881.328 624.944 101.983 46.842 67.052 108.423 122.951 98.997 58.921 30.171 14.981 14.832 49.468 247.378 1408.039 12175.723 106645.852 106607.477 103997.164 116009.914 200207.953 115378.406 101634.898 103020.273 106597.617 19110.754 10218.997 76941.586 194351.625 48.865 51.261 67.942 87.011 118.416 425.254 3684.824 42946.012 200260.203 200436.094 125834.867 102425.102 28984.695 1938.745 221.346 87.858 143.716 268.175 373.575 318.229 174.687 68.590 23.734 18.129 66.245 418.254 3102.991 25370.020 148908.359 200369.688 132218.547 113417.594 193097.531 105602.047 100569.930 100330.203 100469.555 8250.875 2276.630 50480.941 104110.703 229.932 196.280 235.180 245.378 223.039 324.652 2069.092 31208.471 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-0.318 -0.338 -0.336 -0.235 0.195 1.406 4.264 9.921 19.003 34.918 114.719 747.098 7904.709 84749.164 106351.906 124237.156 135159.062 3153.455 1722.383 523.134 124.127 28.321 6.292 1.319 0.008 -0.350 -0.407 -0.387 -0.364 -0.334 -0.289 -0.220 -0.179 -0.177 -0.214 -0.250 -0.268 -0.281 -0.286 -0.293 -0.300 -0.312 -0.315 -0.249 0.104 1.442 6.102 19.781 51.138 99.587 145.138 254.948 1508.118 24126.730 101852.273 119261.406 200380.047 200205.016 src/autodock/Tests/1pgp_gals_use_defaults.dpf0000666000017400001520000000475212062274533017662 0ustar mpmgl# test 4.2.5 defaults give same result as 1pgp.dpf which lists them explicitly autodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 #parameter_file AD4.1_bound.dat # New parameter library #intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random unbound 0.0 # free energy of the unbound state epdb # compute energy of PDBQT specified by 'move' #ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations #ga_elitism 1 # number of top individuals to survive to next generation #ga_mutation_rate 0.02 # rate of gene mutation #ga_crossover_rate 0.8 # rate of crossover #ga_window_size 10 # set_ga # set the above parameters for GA or LGA #sw_max_its 300 # iterations of Solis & Wets local search #sw_max_succ 4 # consecutive successes before changing rho #sw_max_fail 4 # consecutive failures before changing rho #sw_rho 1.0 # size of local search space to sample #sw_lb_rho 0.01 # lower bound on rho #ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/hsg1_small.d.map0000444000017400001520000144776011003665632015525 0ustar mpmglGRID_PARAMETER_FILE hsg1_small.gpf GRID_DATA_FILE hsg1_small.maps.fld MACROMOLECULE hsg1.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 2.428 0.812 -7.490 0.858 0.862 0.854 0.855 0.857 0.855 0.871 0.893 0.906 0.927 0.947 0.955 0.975 0.988 0.994 1.010 1.019 1.016 1.038 1.050 1.059 1.055 1.070 1.080 1.091 1.111 1.122 1.124 1.125 1.138 1.137 1.131 1.124 1.114 1.111 1.107 1.113 1.104 1.094 1.098 1.096 0.882 0.881 0.894 0.883 0.878 0.882 0.887 0.909 0.922 0.936 0.959 0.976 0.998 1.007 1.012 1.019 1.029 1.036 1.039 1.052 1.060 1.060 1.065 1.081 1.092 1.106 1.116 1.122 1.134 1.150 1.137 1.130 1.124 1.122 1.119 1.123 1.109 1.099 1.086 1.101 1.102 0.913 0.906 0.908 0.913 0.895 0.907 0.912 0.930 0.949 0.953 0.973 1.001 1.015 1.033 1.038 1.041 1.040 1.040 1.058 1.056 1.077 1.081 1.081 1.079 1.096 1.104 1.122 1.129 1.134 1.137 1.130 1.138 1.130 1.122 1.112 1.108 1.108 1.098 1.095 1.091 1.093 0.927 0.928 0.931 0.936 0.928 0.933 0.943 0.952 0.967 0.989 0.995 1.021 1.032 1.048 1.061 1.058 1.054 1.057 1.071 1.071 1.074 1.091 1.087 1.094 1.101 1.107 1.121 1.138 1.127 1.131 1.136 1.132 1.126 1.117 1.114 1.107 1.096 1.096 1.084 1.079 1.077 0.960 0.956 0.959 0.960 0.958 0.959 0.964 0.974 0.984 1.002 1.024 1.038 1.043 1.054 1.071 1.079 1.070 1.074 1.075 1.083 1.090 1.083 1.077 1.087 1.094 1.112 1.126 1.124 1.126 1.138 1.134 1.127 1.136 1.126 1.112 1.113 1.101 1.109 1.088 1.090 1.083 0.992 0.983 0.983 0.984 0.982 0.990 0.975 0.982 1.005 1.019 1.029 1.050 1.054 1.068 1.085 1.082 1.084 1.086 1.090 1.097 1.103 1.090 1.095 1.096 1.111 1.120 1.117 1.133 1.128 1.124 1.124 1.140 1.130 1.122 1.116 1.120 1.096 1.097 1.085 1.082 1.076 1.013 1.009 0.999 1.000 1.004 0.998 0.998 1.003 1.016 1.030 1.053 1.055 1.069 1.078 1.083 1.089 1.089 1.090 1.097 1.111 1.115 1.102 1.107 1.110 1.109 1.114 1.119 1.123 1.126 1.124 1.113 1.120 1.125 1.124 1.113 1.101 1.093 1.095 1.077 1.068 1.066 1.037 1.033 1.025 1.027 1.024 1.015 1.027 1.023 1.022 1.041 1.059 1.066 1.074 1.088 1.094 1.094 1.097 1.096 1.105 1.105 1.108 1.107 1.109 1.098 1.106 1.118 1.117 1.114 1.116 1.126 1.123 1.122 1.122 1.119 1.114 1.106 1.080 1.089 1.080 1.073 1.055 1.062 1.049 1.051 1.039 1.040 1.047 1.048 1.037 1.038 1.049 1.058 1.066 1.060 1.079 1.080 1.086 1.100 1.108 1.107 1.107 1.112 1.112 1.110 1.091 1.084 1.095 1.112 1.109 1.106 1.114 1.124 1.125 1.120 1.113 1.118 1.109 1.093 1.081 1.084 1.063 1.052 1.078 1.069 1.064 1.052 1.053 1.053 1.061 1.055 1.040 1.052 1.062 1.074 1.072 1.083 1.074 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1.071 1.085 1.093 1.088 1.088 1.080 1.072 1.067 1.059 1.066 1.071 1.079 1.087 1.086 1.086 1.082 1.078 1.069 1.062 1.064 1.065 1.046 1.054 1.069 1.076 1.077 1.081 1.083 1.080 1.090 1.091 1.103 1.108 1.122 0.965 0.995 1.015 1.021 1.039 1.045 1.057 1.060 1.068 1.068 1.073 1.063 1.065 1.051 1.047 1.048 1.046 1.047 1.055 1.062 1.071 1.059 1.068 1.061 1.060 1.056 1.052 1.032 1.038 1.049 1.062 1.063 1.062 1.067 1.092 1.086 1.088 1.097 1.104 1.107 1.118 0.956 0.974 0.992 1.003 1.027 1.032 1.035 1.045 1.047 1.045 1.050 1.055 1.051 1.037 1.034 1.029 1.030 1.024 1.033 1.046 1.047 1.035 1.041 1.044 1.033 1.028 1.020 1.018 1.015 1.031 1.040 1.044 1.067 1.072 1.073 1.089 1.076 1.092 1.099 1.098 1.106 0.947 0.954 0.973 0.980 1.001 1.009 1.025 1.029 1.021 1.017 1.027 1.035 1.028 1.022 1.016 1.007 1.003 0.999 1.012 1.021 1.013 1.018 1.026 1.016 0.992 1.000 0.997 0.998 0.998 1.001 1.019 1.030 1.044 1.059 1.068 1.076 1.074 1.079 1.090 1.088 1.100 0.928 0.931 0.942 0.966 0.973 0.986 0.994 0.997 1.006 1.003 1.009 1.006 1.000 0.993 0.996 0.985 0.981 0.973 0.980 0.989 0.989 0.987 0.991 0.981 0.974 0.971 0.975 0.981 0.980 0.988 0.988 1.000 1.033 1.041 1.046 1.053 1.061 1.069 1.078 1.077 1.087 0.911 0.904 0.912 0.941 0.940 0.958 0.963 0.966 0.982 0.976 0.980 0.970 0.972 0.961 0.964 0.952 0.947 0.941 0.945 0.960 0.961 0.954 0.954 0.947 0.946 0.944 0.943 0.953 0.963 0.966 0.959 0.981 0.997 1.015 1.023 1.032 1.045 1.049 1.051 1.054 1.063 0.883 0.879 0.885 0.903 0.917 0.925 0.928 0.928 0.936 0.941 0.943 0.935 0.932 0.930 0.930 0.922 0.919 0.908 0.918 0.909 0.919 0.923 0.924 0.910 0.916 0.907 0.915 0.927 0.936 0.944 0.944 0.961 0.974 0.979 0.990 1.003 1.020 1.026 1.031 1.033 1.046 0.872 0.868 0.864 0.862 0.878 0.893 0.893 0.888 0.903 0.908 0.907 0.906 0.904 0.893 0.889 0.880 0.886 0.872 0.874 0.867 0.880 0.881 0.880 0.879 0.877 0.878 0.889 0.892 0.907 0.909 0.915 0.934 0.942 0.948 0.969 0.979 0.986 0.998 1.003 1.009 1.026 0.849 0.849 0.846 0.849 0.853 0.862 0.867 0.866 0.868 0.869 0.866 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0.705 0.694 0.690 0.689 0.684 0.670 0.665 0.655 0.657 0.671 0.674 0.684 0.695 0.706 0.720 0.733 0.737 0.752 0.759 0.777 0.807 0.816 0.839 0.840 0.846 0.853 0.865 0.875 0.789 0.782 0.764 0.755 0.750 0.748 0.738 0.727 0.711 0.711 0.696 0.677 0.672 0.657 0.643 0.648 0.639 0.631 0.623 0.620 0.606 0.614 0.619 0.630 0.639 0.653 0.673 0.691 0.695 0.709 0.717 0.738 0.753 0.767 0.784 0.804 0.815 0.833 0.849 0.856 0.874 0.764 0.761 0.742 0.734 0.729 0.719 0.710 0.696 0.683 0.671 0.660 0.639 0.639 0.629 0.614 0.609 0.599 0.597 0.585 0.574 0.565 0.577 0.580 0.590 0.597 0.614 0.628 0.649 0.669 0.673 0.683 0.699 0.719 0.744 0.764 0.779 0.796 0.820 0.829 0.840 0.851 0.745 0.732 0.725 0.720 0.710 0.705 0.686 0.677 0.657 0.637 0.628 0.615 0.601 0.590 0.584 0.571 0.570 0.554 0.543 0.533 0.541 0.545 0.547 0.556 0.567 0.574 0.596 0.605 0.622 0.633 0.644 0.667 0.691 0.718 0.735 0.764 0.780 0.797 0.816 0.836 0.842 0.725 0.713 0.703 0.696 0.693 0.673 0.664 0.648 0.628 0.609 0.601 0.580 0.568 0.557 0.548 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0.363 0.363 0.362 0.364 0.387 0.385 0.410 0.423 0.447 0.455 0.482 0.499 0.533 0.557 0.578 0.604 0.629 0.657 0.676 0.692 0.710 0.726 0.679 0.670 0.657 0.629 0.603 0.572 0.549 0.530 0.511 0.498 0.472 0.463 0.442 0.429 0.408 0.399 0.383 0.378 0.364 0.362 0.366 0.352 0.351 0.363 0.378 0.391 0.410 0.435 0.454 0.466 0.499 0.524 0.544 0.568 0.594 0.622 0.639 0.661 0.678 0.692 0.706 0.697 0.677 0.653 0.643 0.621 0.598 0.572 0.546 0.525 0.506 0.483 0.464 0.437 0.430 0.413 0.395 0.388 0.375 0.380 0.374 0.367 0.354 0.355 0.362 0.376 0.387 0.405 0.426 0.441 0.465 0.493 0.516 0.535 0.558 0.578 0.610 0.629 0.650 0.670 0.685 0.691 0.709 0.684 0.666 0.654 0.641 0.618 0.584 0.568 0.544 0.527 0.498 0.476 0.454 0.440 0.414 0.398 0.386 0.378 0.377 0.371 0.363 0.362 0.364 0.367 0.379 0.395 0.403 0.419 0.441 0.460 0.480 0.507 0.530 0.550 0.563 0.589 0.618 0.629 0.645 0.662 0.677 src/autodock/Tests/1pgp_illegal_keyword.dpf0000666000017400001520000000600111572010552017325 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy foo # illegal keyword seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/hsg1_small.e.map0000444000017400001520000157406211003665633015523 0ustar mpmglGRID_PARAMETER_FILE hsg1_small.gpf GRID_DATA_FILE hsg1_small.maps.fld MACROMOLECULE hsg1.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 2.428 0.812 -7.490 -0.064 -0.096 -0.108 -0.100 -0.070 -0.021 0.064 0.170 0.289 0.409 0.510 0.571 0.574 0.512 0.408 0.288 0.175 0.080 0.010 -0.031 -0.030 0.024 0.143 0.339 0.634 1.060 1.592 2.023 2.026 1.689 1.231 0.816 0.540 0.390 0.325 0.306 0.301 0.295 0.262 0.198 0.054 -0.164 -0.169 -0.168 -0.160 -0.135 -0.069 0.050 0.221 0.416 0.619 0.794 0.920 0.933 0.808 0.608 0.413 0.256 0.144 0.077 0.041 0.039 0.082 0.175 0.326 0.536 0.804 1.077 1.267 1.269 1.067 0.758 0.473 0.294 0.219 0.203 0.197 0.172 0.122 0.024 -0.111 -0.296 -0.286 -0.233 -0.220 -0.226 -0.218 -0.147 0.047 0.343 0.682 0.994 1.324 1.624 1.667 1.335 0.892 0.537 0.312 0.185 0.115 0.079 0.075 0.108 0.181 0.297 0.448 0.619 0.772 0.853 0.806 0.637 0.394 0.192 0.091 0.087 0.111 0.114 0.066 -0.049 -0.248 -0.511 -0.784 -0.407 -0.278 -0.266 -0.314 -0.360 -0.277 0.067 0.665 1.257 1.720 2.302 3.229 3.525 2.366 1.224 0.599 0.300 0.183 0.131 0.105 0.103 0.124 0.186 0.282 0.400 0.529 0.627 0.660 0.598 0.436 0.242 0.085 0.041 0.066 0.101 0.090 0.001 -0.206 -0.575 -1.119 -1.680 -0.474 -0.276 -0.290 -0.420 -0.566 -0.518 0.149 1.651 2.979 3.123 3.728 6.169 6.559 4.038 1.340 0.404 0.135 0.117 0.135 0.141 0.142 0.158 0.210 0.299 0.416 0.530 0.624 0.652 0.601 0.470 0.316 0.197 0.153 0.166 0.183 0.146 0.007 -0.303 -0.921 -2.007 -3.441 -0.332 -0.213 -0.286 -0.533 -0.859 -0.930 0.272 4.716 7.376 5.976 4.579 6.502 6.824 3.819 0.464 -0.387 -0.295 -0.009 0.159 0.208 0.213 0.222 0.271 0.363 0.490 0.632 0.745 0.802 0.782 0.683 0.559 0.455 0.399 0.379 0.355 0.286 0.117 -0.262 -1.075 -2.852 -6.139 -0.011 -0.102 -0.262 -0.599 -1.098 -1.434 -0.092 5.362 9.336 7.389 3.807 3.763 3.344 0.334 -2.156 -2.261 -1.019 -0.089 0.278 0.337 0.321 0.320 0.370 0.473 0.641 0.837 1.030 1.149 1.145 1.041 0.905 0.789 0.705 0.652 0.599 0.513 0.349 0.008 -0.726 -2.405 -5.662 0.227 -0.034 -0.227 -0.566 -1.088 -1.546 -0.854 2.704 5.930 4.176 2.210 1.284 -0.038 -2.885 -6.398 -5.179 -1.637 0.172 0.583 0.541 0.473 0.441 0.493 0.622 0.846 1.174 1.569 1.834 1.783 1.540 1.312 1.144 1.036 0.964 0.895 0.803 0.672 0.478 0.097 -0.658 -1.909 0.080 -0.094 -0.211 -0.457 -0.850 -1.203 -1.031 0.106 1.280 1.349 0.851 0.167 -1.106 -3.709 -7.115 -5.321 -1.164 0.846 0.987 0.755 0.609 0.563 0.616 0.777 1.089 1.664 2.649 3.577 3.075 2.210 1.722 1.478 1.361 1.313 1.243 1.123 1.015 0.947 0.937 0.985 0.735 -0.402 -0.302 -0.254 -0.345 -0.568 -0.777 -0.748 -0.378 0.075 0.274 0.153 -0.237 -1.000 -2.304 -3.422 -2.481 -0.281 1.058 1.093 0.840 0.694 0.653 0.710 0.891 1.272 2.137 4.507 5.906 5.009 2.870 2.027 1.709 1.632 1.700 1.641 1.405 1.242 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-1.183 -1.170 -1.009 -1.016 -0.954 -0.840 -0.713 -0.589 -0.482 -0.398 -0.336 -0.293 -0.263 -0.245 -0.230 -0.213 -0.192 -0.162 -0.124 -0.074 -0.022 0.036 0.089 0.135 0.173 0.203 0.222 0.234 0.240 0.238 0.232 0.220 0.202 0.178 0.144 0.089 0.004 -0.128 -0.302 -0.542 -0.881 -1.285 -1.634 -0.560 -0.584 -0.565 -0.510 -0.444 -0.373 -0.308 -0.256 -0.215 -0.187 -0.171 -0.164 -0.164 -0.163 -0.158 -0.142 -0.117 -0.081 -0.036 0.011 0.056 0.097 0.133 0.160 0.180 0.194 0.203 0.208 0.210 0.209 0.204 0.194 0.179 0.156 0.123 0.093 0.134 0.344 0.548 -0.278 -1.694 -0.252 -0.279 -0.282 -0.261 -0.225 -0.187 -0.148 -0.115 -0.087 -0.069 -0.064 -0.072 -0.089 -0.108 -0.123 -0.123 -0.111 -0.084 -0.049 -0.011 0.030 0.067 0.098 0.124 0.146 0.162 0.176 0.187 0.197 0.207 0.219 0.232 0.243 0.257 0.288 0.380 0.719 1.719 3.619 2.323 -1.657 src/autodock/Tests/1pgp_illegal_outlev.dpf0000666000017400001520000000164711751053224017174 0ustar mpmgl# test missing syntax error outlev setting outlev # should fail reporting syntax error in outlev intelec # calculate internal electrostatic energy ligand_types C HD OA P # ligand atom type na fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center epdb # compute energy of PDBQT specified by 'move' src/autodock/Tests/hsg1_small.maps.fld0000444000017400001520000000266311003665633016217 0ustar mpmgl# AVS field file # # AutoDock Atomic Affinity and Electrostatic Grids # # Created by autogrid4. # #SPACING 0.375 #NELEMENTS 40 40 40 #CENTER 2.428 0.812 -7.490 #MACROMOLECULE hsg1.pdbqt #GRID_PARAMETER_FILE hsg1_small.gpf # ndim=3 # number of dimensions in the field dim1=41 # number of x-elements dim2=41 # number of y-elements dim3=41 # number of z-elements nspace=3 # number of physical coordinates per point veclen=6 # number of affinity values at each point data=float # data type (byte, integer, float, double) field=uniform # field type (uniform, rectilinear, irregular) coord 1 file=hsg1_small.maps.xyz filetype=ascii offset=0 coord 2 file=hsg1_small.maps.xyz filetype=ascii offset=2 coord 3 file=hsg1_small.maps.xyz filetype=ascii offset=4 label=C-affinity # component label for variable 1 label=HD-affinity # component label for variable 2 label=OA-affinity # component label for variable 3 label=P-affinity # component label for variable 4 label=Electrostatics # component label for variable 4 label=Desolvation # component label for variable 5 # # location of affinity grid files and how to read them # variable 1 file=hsg1_small.C.map filetype=ascii skip=6 variable 2 file=hsg1_small.HD.map filetype=ascii skip=6 variable 3 file=hsg1_small.OA.map filetype=ascii skip=6 variable 4 file=hsg1_small.P.map filetype=ascii skip=6 variable 5 file=hsg1_small.e.map filetype=ascii skip=6 variable 6 file=hsg1_small.d.map filetype=ascii skip=6 src/autodock/Tests/1pgp_illegal_symoutlev.dpf0000666000017400001520000000242711751053224017722 0ustar mpmgl# test numeric and symbolic outlev settings - this will fail on "bogus" intelec # calculate internal electrostatic energy # low to high: outlev -2 outlev -1 outlev 0 outlev 1 outlev 2 outlev 3 outlev 4 outlev 5 outlev 6 outlev 7 outlev 8 outlev 9 # high to low: outlev nbintev outlev nbinte outlev etables outlev runvvv outlev runvv outlev recread outlev ligread outlev runv outlev default # same as adt outlev adt outlev basic outlev mincluster outlev min outlev bogus # should stop on syntax error in outlev command ligand_types C HD OA P # ligand atom type na fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center epdb # compute energy of PDBQT specified by 'move' src/autodock/Tests/hsg1_small.maps.xyz0000444000017400001520000000005011003665633016270 0ustar mpmgl-5.072 9.928 -6.688 8.312 -14.990 0.010 src/autodock/Tests/1pgp_intelec_off.dpf0000666000017400001520000000464611775417001016447 0ustar mpmgl# test 4.3 with intelec off autodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 intelec off # no internal energy electrostatic terms seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random unbound 0.0 # free energy of the unbound state #ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations #ga_elitism 1 # number of top individuals to survive to next generation #ga_mutation_rate 0.02 # rate of gene mutation #ga_crossover_rate 0.8 # rate of crossover #ga_window_size 10 # #ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution #ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA #sw_max_its 30 # iterations of Solis & Wets local search #sw_max_succ 2 # consecutive successes before changing rho #sw_max_fail 2 # consecutive failures before changing rho #sw_rho 1.0 # size of local search space to sample #sw_lb_rho 0.01 # lower bound on rho #ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/test_autodock4.py0000444000017400001520000012513312062274533016044 0ustar mpmgl#! /usr/bin/env python # # $Id: test_autodock4.py,v 1.61 2012/12/13 06:44:43 mp Exp $ # """ Unit Tests for AutoDock 4. """ #______________________________________________________________________________ import sys import os import unittest import getopt import subprocess from DlgParser import DlgParser #______________________________________________________________________________ # # Global variables autodock_executable = "../autodock4" # where the AutoDock executable resides dpf_directory = '.' # where the input DPF files reside test_output_directory = '.' # where the DLG files will be written try: opts, argv = getopt.getopt(sys.argv[1:], "d:e:o:", ["dpf-directory=","executable=","test-output-directory="]) except getopt.GetoptError, v: usage() sys.exit(2) for o,a in opts: if o in ("-d", "--dpf-directory"): dpf_directory = a if o in ("-e", "--executable"): autodock_executable = a if o in ("-o","--test-output-directory"): test_output_directory = a #______________________________________________________________________________ def usage(): """Print out the usage of this command.""" print """Usage: python test_autodock4.py [-d ] [-e ] [-o ] where: -d, --dpf-directory specifies the directory containing the DPFs to be tested; this flag is optional; default is '.' -e, --executable specifies the path to the AutoDock executable to be tested; this flag is optional; default is '../autodock4' -o, --test-output-directory specifies the directory where the output DLGs will be written; this flag is optional; default is '.' NOTE: these may be relative to the directory where this script was invoked. """ #______________________________________________________________________________ def run_AutoDock( dpf_filename, dlg_filename ): """Launch AutoDock, using the specified AutoDock executable and DPF, create the specified DLG, and trap all the outputs from standard output and standard error.""" dpf = dpf_directory + os.sep + dpf_filename dlg = test_output_directory + os.sep + dlg_filename rm( dlg ) command = [autodock_executable, '-p', dpf, '-l', dlg] print '\nRunning ' + autodock_executable + ' using DPF "'+dpf+'", saving results in "'+dlg+'":' try: rc = subprocess.call( command ) #print 'autodock returned ', rc # DEBUG return find_success_in_DLG( dlg_filename ) except OSError,e: print "\nUnable to run " + autodock_executable + " :", e return False #______________________________________________________________________________ def parse_energy_from_DLG( dlg_filename, energy_list): """Parse the AutoDock DLG, and return the intermolecular and internal energies as a tuple.""" parser = DlgParser() dlg = test_output_directory + os.sep + dlg_filename parser.parse( dlg ) docked = parser.clist[0] #dictionary of results result = [] for energy_type in energy_list: newVal = docked.get(energy_type, 'ERROR') print energy_type, ' is now ', newVal result.append(docked.get(energy_type, 'ERROR')) #intermol_energy = docked['intermol_energy'] #-6.17 #internal_energy = docked['total_internal'] # -1.58 #print "docked[binding_energy]=", docked['binding_energy'] #print "docked[electrostatic_energy]=", docked['electrostatic_energy'] #print "docked[intermol_energy]=", docked['intermol_energy'] #print "docked[total_internal]=", docked['total_internal'] #unbound_energy = docked['unbound_energy'] #print "unbound_energy=", unbound_energy #return ( intermol_energy, internal_energy ) return result #______________________________________________________________________________ def find_success_in_DLG( dlg_filename ): """Open the AutoDock DLG, and look for the string "Successful Completion" in the last 10 lines of the file.""" dlg = test_output_directory + os.sep + dlg_filename try: fptr = open( dlg ) lines = fptr.readlines() fptr.close() success = False for l in lines[-10:]: if l.find( "Successful Completion" ) > -1: success = True return success except: return False #______________________________________________________________________________ def rm( filename ): """Remove single file """ # no regular expression wildcards, e.g. * or ?, allowed if os.access(filename, os.F_OK) : try: os.remove( filename ) except OSError,e: print 'unable to remove '+filename #______________________________________________________________________________ class AutoDock_base_test( unittest.TestCase ): """Base Class for AutoDock testing.""" """ do not instantiate this for a test, use simple_test or other subclass instead """ dpf_stem = "BaseClass" computed = False def setUp( self ): """Set up for autodock4 tests. Locate the autodock binary now during setUp.""" self.dlg_filename = "test_" + self.dpf_stem + ".dlg" self.computed = run_AutoDock( self.dpf_stem + ".dpf", self.dlg_filename ) #def test_dlg_exists( self ): # """Check that run finished and a new DLG has been computed.""" # # Check that run finished and a new DLG has been computed. # if (self.expected_outcome == True ): # print "Testing that DLG exists and AutoDock successfully completed." # else: # print "Testing that DLG exists and AutoDock did not complete." # self.assertEqual( self.computed, self.expected_outcome ) #______________________________________________________________________________ class AutoDock_simple_test( unittest.TestCase ): """Base Class for AutoDock testing.""" dpf_stem = "BaseClass" computed = False def setUp( self ): """Set up for autodock4 tests. Locate the autodock binary now during setUp.""" self.dlg_filename = "test_" + self.dpf_stem + ".dlg" self.computed = run_AutoDock( self.dpf_stem + ".dpf", self.dlg_filename ) def test_dlg_exists( self ): """Check that run finished and a new DLG has been computed.""" # Check that run finished and a new DLG has been computed. if (self.expected_outcome == True ): print "Testing that DLG exists and AutoDock successfully completed." else: print "Testing that DLG exists and AutoDock did not complete." self.assertEqual( self.computed, self.expected_outcome ) #______________________________________________________________________________ class AutoDock4_1pgp_no_extension( AutoDock_simple_test ): """Test that autodock4 stops early if .dpf extension is missing keywords are specified.""" dpf_stem = "1pgp_no_extension" print "in 1pgp_no_extension" expected_outcome = False # True means Successful Completion! def setUp( self ): """Set up for autodock4 tests. Locate the autodock binary now during setUp.""" self.dlg_filename = "test_" + self.dpf_stem + ".dlg" self.computed = run_AutoDock( self.dpf_stem , self.dlg_filename ) #______________________________________________________________________________ class AutoDock4_1pgp_wrong_extension( AutoDock_simple_test ): """Test that autodock4 stops early if extension is not '.dpf' keywords are specified.""" dpf_stem = "1pgp.fpd" print "in 1pgp_wrong_extension" expected_outcome = False # True means Successful Completion! def setUp( self ): """Set up for autodock4 tests. Locate the autodock binary now during setUp.""" self.dlg_filename = "test_" + self.dpf_stem + ".dlg" self.computed = run_AutoDock( self.dpf_stem , self.dlg_filename ) #______________________________________________________________________________ class AutoDock4_1pgp_two_extensions( AutoDock_simple_test ): """Test that autodock4 stops early if dpf name includes two .dpf keywords are specified.""" dpf_stem = "1pgp.dpf" print "in 1pgp_two_extensions" expected_outcome = False # True means Successful Completion! def setUp( self ): """Set up for autodock4 tests. Locate the autodock binary now during setUp.""" self.dlg_filename = "test_" + self.dpf_stem + ".dlg" self.computed = run_AutoDock( self.dpf_stem +'.dpf', self.dlg_filename ) #______________________________________________________________________________ class AutoDock4_1pgp_ligand_types_map_mismatch( AutoDock_simple_test ): """Test that autodock4 stops early if number of maps do not equal number of ligand types""" dpf_stem = "1pgp_ligand_types_map_mismatch" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_illegal_keyword_test( AutoDock_simple_test ): """Test that autodock4 stops early if it finds an illegal keyword in dpf """ dpf_stem = "1pgp_illegal_keyword" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_no_elecmap_test( AutoDock_simple_test ): """Test that autodock4 stops early if no "elecmap" keyword is specified.""" dpf_stem = "1pgp_no_elecmap" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_no_desolvmap_test( AutoDock_simple_test ): """Test that autodock4 stops early if no "desolvmap" keyword is specified.""" dpf_stem = "1pgp_no_desolvmap" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_no_elec_desolv_maps_test( AutoDock_simple_test ): """Test that autodock4 stops early if no elecmap and no desolvmap keywords are specified.""" dpf_stem = "1pgp_no_elec_desolv_maps" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_too_many_torsions( AutoDock_simple_test ): """Test that autodock4 stops early if too many torsions are specified. (current limit is 32)""" dpf_stem = "1pgp_too_many_torsions" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_just_right_number_torsions( AutoDock_simple_test ): """Test that autodock4 completes with current limit of number of torsions are specified. (current limit is 32)""" dpf_stem = "1pgp_just_right_number_torsions" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_too_many_ligand_types_test( AutoDock_simple_test ): """Test that autodock4 stops early if too many ligand types are specified. (current limit is 14)""" dpf_stem = "1pgp_too_many_ligand_types" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_two_ligands_test( AutoDock_simple_test ): """Test that autodock4 can run dpf specifying two ligands.""" dpf_stem = "1pgp_two_ligands" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_two_mapsets_test( AutoDock_simple_test ): """Test that autodock4 can run dpf specifying two sets of maps and one ligand.""" dpf_stem = "1pgp_two_mapsets" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_unbound_set_illegal_test( AutoDock_simple_test ): """Test that autodock 4.1 works when unbound is set to 'foo' in the DPF.""" dpf_stem = "1pgp_unbound_set_illegal" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_unbound_model_illegal_test( AutoDock_simple_test ): """Test that autodock4 stops early if it finds an illegal unbound_model in dpf """ dpf_stem = "1pgp_unbound_model_illegal" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_ga_run_maxruns_test( AutoDock_simple_test ): """Test that autodock 4 runs with max number of runs""" dpf_stem = "1pgp_ga_run_maxruns" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_ga_run_maxruns_analysis_test( AutoDock_simple_test ): """Test that autodock 4 runs with max number of runs followed by cluster analysis""" dpf_stem = "1pgp_ga_run_maxruns_analysis" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_ga_select_tournament_test( AutoDock_simple_test ): """Test that autodock 4.2 stops when ga_select_tournament is set in the DPF.""" dpf_stem = "1pgp_ga_select_tournament" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_ga_select_linear_ranking_test( AutoDock_simple_test ): """Test that autodock 4.2 works when ga_select_linear_ranking is set in the DPF.""" dpf_stem = "1pgp_ga_select_linear_ranking" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ #print "docked[binding_energy]=", docked['binding_energy'] class AutoDock4_1pgp_ligrand_ga_only_test( AutoDock_simple_test ): """Test that autodock 4.2 works when ligand is randomized within autodock as set in the DPF.""" dpf_stem = "1pgp_ligrand_ga_only" #print "in new ligrand_ga_only test" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_ga_only_test( AutoDock_simple_test ): """Test that autodock 4.2 works when ga_only is set in the DPF.""" dpf_stem = "1pgp_ga_only" #print "in new ga_only test" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_about_only_test( AutoDock_simple_test ): """Test that autodock 4.2 works when about is set in the DPF but tran0, dihe0 and quat0 are missing.""" dpf_stem = "1pgp_about_only" #print "in new ga_only test" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_multipleabouts_test( AutoDock_simple_test ): """Test that autodock 4.2 works when about appears multiple times""" dpf_stem = "1pgp_multipleabouts" #print "in new ga_only test" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_simanneal_small( AutoDock_simple_test ): """Test that autodock 4.2 simanneal works (at all). """ dpf_stem = "1pgp_simanneal_small" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_simanneal_small_geometric_schedule( AutoDock_simple_test ): """Test that autodock 4.2 simanneal alternate cooling schedule """ dpf_stem = "1pgp_simanneal_small_geometric_schedule" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_about_auto_simanneal( AutoDock_simple_test ): """Test that autodock 4.2 simanneal works when about, tran0, dihe0, and quat0 are missing.""" dpf_stem = "1pgp_about_auto_simanneal" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_about_auto_ga_only( AutoDock_simple_test ): """Test that autodock 4.2 ga_only works when about, tran0, dihe0, and quat0 are missing.""" dpf_stem = "1pgp_about_auto_ga_only" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_about_auto_gals( AutoDock_simple_test ): """Test that autodock 4.2 ga_ls works when about, tran0, dihe0, and quat0 are missing.""" dpf_stem = "1pgp_about_auto_gals" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_about_auto_local_only( AutoDock_simple_test ): """Test that autodock 4.2 local_only works when about, tran0, dihe0, and quat0 are missing.""" dpf_stem = "1pgp_about_auto_local_only" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_flexres_test( AutoDock_simple_test ): """Test that autodock 4.2 works when flexres is set in the DPF.""" dpf_stem = "1pgp_flexres" #print "in new flexres test" #expected_binding_energy = -4.22 #expected_intermol_energy = -5.93 #expected_internal_energy = -2.18 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_rmsmode_heavy_atoms_only_noH_test( AutoDock_simple_test ): """Test that autodock4 works if noHs when using new keyword rmsmode heavy_atoms_only.""" dpf_stem = "1pgp_rmsmode_heavy_atoms_only_noH" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_rmsmode_all_heavy_atom_pairs_only_test( AutoDock_simple_test ): """Test that autodock4 works if rms calc uses all pairs of heavy_atoms. Set by including these TWO rmsmode cmds in dpf: rmsmode unique_pair #sets B_unique_pair_flag to TRUE (default is FALSE) rmsmode heavy_atoms_only #sets B_rms_heavy_atoms_only to TRUE (default is FALSE) """ dpf_stem = "1pgp_rmsmode_all_heavy_atom_pairs_only" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_rmsmode_unique_heavy_atom_pairs_only_test( AutoDock_simple_test ): """Test that autodock4 works if rms calc uses only unique pairs of heavy_atoms specified with two rmsmode cmds: unique_pair heavy_atoms_only.""" dpf_stem = "1pgp_rmsmode_unique_heavy_atom_pairs_only" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock_test( AutoDock_base_test ): """Class for AutoDock testing.""" def test_dlg_exists_and_test_energy( self ): """Check that run finished and a new DLG has been computed. Also check the final energy is the expected value.""" # Check that run finished and a new DLG has been computed. if (self.expected_outcome == True ): print "Testing that DLG exists and AutoDock successfully completed." else: print "Testing that DLG exists and AutoDock did not complete." self.assertEqual( self.computed, self.expected_outcome ) # Check the final energy is expected value. expected_intermol_energy = -6.44 expected_internal_energy = -3.28 # 3.17? MP (intermol_energy, internal_energy) = parse_energy_from_DLG( self.dlg_filename, ['intermol_energy','total_internal'] ) print "Testing that intermolecular energy = %.2f kcal/mol." % (expected_intermol_energy,) self.assertEqual( round(intermol_energy,6), round(expected_intermol_energy,6)) print "Testing that internal energy = %.2f kcal/mol." % (expected_internal_energy,) self.assertEqual( round(internal_energy,6), round(expected_internal_energy,6)) #______________________________________________________________________________ class AutoDock4_1pgp_test( AutoDock_test ): """Test that autodock4 executes using an extremely short run.""" dpf_stem = "1pgp" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ # next test not installed yet as I do not have a way I know of to pass # different expected values to the superclass - M Pique July 2012 class AutoDock4_1pgp_intelec_off_test( AutoDock_test ): """Test autodock4.3 internal energy off option yields 4.2 value.""" dpf_stem = "1pgp_intelec_off" expected_intermol = -7.72 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_timepid_test( AutoDock_simple_test ): """Test that autodock4 executes using seed set by time and process-id""" dpf_stem = "1pgp_timepid" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_seed01_test( AutoDock_simple_test ): """Test that autodock4 executes using seeds set to 0 1""" dpf_stem = "1pgp_seed01" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_seedinttime_test( AutoDock_simple_test ): """Test that autodock4 executes using seeds set to integer and time""" dpf_stem = "1pgp_seedinttime" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_epdb_flexres_intelec_test( AutoDock_simple_test ): """Test autodock 4.3 epdb output flexres with intelec on.""" dpf_stem = "1pgp_epdb_flexres_intelec" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_epdb_flexres_nointelec_test( AutoDock_simple_test ): """Test autodock 4.3 epdb output flexres with intelec off.""" dpf_stem = "1pgp_epdb_flexres_nointelec" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_epdb_etables_test( AutoDock_simple_test ): """Test autodock 4.3 high outlev detail for epdb and energy tables.""" dpf_stem = "1pgp_epdb_etables" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_numoutlev_test( AutoDock_simple_test ): """Test autodock 4.3 numeric outlev detail settings.""" dpf_stem = "1pgp_numoutlev" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_no_outlev_test( AutoDock_simple_test ): """Test autodock 4.3 default outlev detail setting.""" dpf_stem = "1pgp_no_outlev" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_illegal_outlev_test( AutoDock_simple_test ): """Test autodock 4.3 outlev with no argument setting.""" dpf_stem = "1pgp_illegal_outlev" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_symoutlev_test( AutoDock_simple_test ): """Test autodock 4.3 symbolic and numeric outlev detail settings.""" dpf_stem = "1pgp_symoutlev" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_illegal_symoutlev_test( AutoDock_simple_test ): """Test autodock 4.3 symbolic outlev incorrect setting.""" dpf_stem = "1pgp_illegal_symoutlev" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_gals_set_sw1_test( AutoDock_simple_test ): """Test that autodock4 gals_run succeeds with older sw1 rather than psw1.""" dpf_stem = "1pgp_gals_set_sw1" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_smaller_test( AutoDock_simple_test ): expected_intermol_energy = -6.17 expected_internal_energy = -3.23 """Test that autodock4 executes using fewer parameters and an extremely short run.""" dpf_stem = "1pgp_smaller" #expected_intermol_energy = -6.17 #expected_internal_energy = -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_gals_use_defaults_test( AutoDock_test ): """Test that autodock4 executes using default gals parameters.""" dpf_stem = "1pgp_gals_use_defaults" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_gals_no_set_ga_test( AutoDock_simple_test ): """Test that autodock4 ga_run fails when set_ga command is omitted.""" dpf_stem = "1pgp_no_set_ga" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_gals_no_set_psw1_test( AutoDock_simple_test ): """Test that autodock4 gals_run fails when set_psw1 command is omitted.""" dpf_stem = "1pgp_no_set_psw1" expected_outcome = False # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_no_parameter_file_test( AutoDock_test ): """Test that autodock4 works using default parameter library.""" dpf_stem = "1pgp_no_parameter_file" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_output_pop_file_test( AutoDock_simple_test ): """Test that autodock4 executes while writing out popfile""" dpf_stem = "1pgp_outpopfil" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_rmsmode_heavy_atoms_only_test( AutoDock_test ): """Test that autodock4 works using new keyword rmsmode heavy_atoms_only.""" dpf_stem = "1pgp_rmsmode_heavy_atoms_only" expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_energy_test( AutoDock_base_test ): """Class for AutoDock testing free energy.""" expected_binding_energy = None def test_dlg_exists_and_test_energy( self): """Check that run finished and a new DLG has been computed. Also check the final energy is the expected value.""" # Check that run finished and a new DLG has been computed. if (self.expected_outcome == True ): print "Testing that DLG exists and AutoDock successfully completed." else: print "Testing that DLG exists and AutoDock did not complete." self.assertEqual( self.computed, self.expected_outcome ) # Check the final energy is expected value. #expected_unbound_energy = -3.23 #expected_binding_energy = +843.59 -5.87 (binding_energy) = parse_energy_from_DLG( self.dlg_filename, ['binding_energy'])[0] print "Testing that binding energy = %.2f kcal/mol." % (self.expected_binding_energy,) print "binding_energy=", binding_energy self.assertEqual( round(binding_energy,6), round(self.expected_binding_energy,6)) #______________________________________________________________________________ class AutoDock4_unbound_test( AutoDock_base_test ): """Class for AutoDock testing unbound energy.""" expected_unbound_energy = None def test_dlg_exists_and_test_energy( self): """Check that run finished and a new DLG has been computed. Also check the final energy is the expected value.""" # Check that run finished and a new DLG has been computed. if (self.expected_outcome == True ): print "Testing that DLG exists and AutoDock successfully completed." else: print "Testing that DLG exists and AutoDock did not complete." self.assertEqual( self.computed, self.expected_outcome ) # Check the final energy is expected value. #expected_unbound_energy = -3.23 (unbound_energy) = parse_energy_from_DLG( self.dlg_filename, ['unbound_energy'])[0] print "Testing that unbound energy = %.2f kcal/mol." % (self.expected_unbound_energy,) print "unbound_energy=", unbound_energy self.assertEqual( round(unbound_energy,6), round(self.expected_unbound_energy,6)) #______________________________________________________________________________ class AutoDock4_1pgp_unbound_default_test( AutoDock4_unbound_test ): """Test that autodock 4.1 works when unbound is NOT set in the DPF.""" dpf_stem = "1pgp_unbound_default" expected_unbound_energy = -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_unbound_model_extended( AutoDock4_unbound_test ): """Test that autodock 4.1 works when unbound_model is set to extended.""" dpf_stem = "1pgp_unbound_model_extended" expected_unbound_energy = -0.75 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_unbound_compute_unbound_extended( AutoDock4_unbound_test ): """Test that autodock 4.1 works when unbound_model is set to extended.""" dpf_stem = "1pgp_unbound_compute_unbound_extended" expected_unbound_energy = -0.75 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_unbound_model_value( AutoDock4_unbound_test ): """Test that autodock 4.1 works when unbound_model is set to a value in the DPF.""" dpf_stem = "1pgp_unbound_model_value" expected_unbound_energy = -3.12 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_unbound_model_compact( AutoDock4_unbound_test ): """Test that autodock 4.1 works when unbound_model is set to compact.""" dpf_stem = "1pgp_unbound_model_compact" expected_unbound_energy = 0.00 #@FixMe 3/2009 do not know how to calc this expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_unbound_model_bound( AutoDock4_unbound_test ): """Test that autodock 4.1 works when unbound_model is set to bound.""" dpf_stem = "1pgp_unbound_model_bound" expected_unbound_energy = -3.23 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_unbound_set0_test( AutoDock4_unbound_test ): """Test that autodock 4.1 works when unbound is set to 0 in the DPF.""" dpf_stem = "1pgp_unbound_set0" expected_unbound_energy = 0. expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_unbound_set10_test( AutoDock4_unbound_test ): """Test that autodock 4.1 works when unbound is set to 10 in the DPF.""" dpf_stem = "1pgp_unbound_set10" expected_unbound_energy = 10. expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_1_4_50_test( AutoDock4_energy_test ): """Test that autodock 4.2 works include_1_4 set to 50 in the DPF.""" dpf_stem = "1pgp_1_4_50" #print "in new ga_only test" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_binding_energy = -4.08 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_1_4_100_test( AutoDock4_energy_test ): """Test that autodock 4.2 works include_1_4 set to 100 in the DPF.""" dpf_stem = "1pgp_1_4_100" #print "in new ga_only test" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 #expected_binding_energy = -4.08 expected_binding_energy = -3.49 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ #print "docked[binding_energy]=", docked['binding_energy'] class AutoDock4_1pgp_ligrand_ga_only_energy_test( AutoDock4_energy_test ): """Test that autodock 4.2 works when ligand is randomized within autodock as set in the DPF. and that expected energy is found""" dpf_stem = "1pgp_ligrand_ga_only" expected_binding_energy = 1.39 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_ga_only_energy_test( AutoDock4_energy_test ): """Test that autodock 4.2 works when ga_only is set in the DPF.""" dpf_stem = "1pgp_ga_only" #print "in new ga_only test" #expected_binding_energy = +843.59 -5.87 #expected_intermol_energy = +21.00 -6.17 #expected_internal_energy = +820.50 -3.23 expected_binding_energy = -4.08 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_flexres_energy_test( AutoDock4_energy_test ): """Test that autodock 4.2 works when flexres is set in the DPF.""" dpf_stem = "1pgp_flexres" #print "in new flexres test" #expected_binding_energy = -4.22 #expected_intermol_energy = -5.93 #expected_internal_energy = -2.18 expected_binding_energy = -4.33 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_flexres_energy_1_4_50_test( AutoDock4_energy_test ): """Test that autodock 4.2 works when flexres is set in the DPF.""" dpf_stem = "1pgp_flexres_1_4_50" #print "in new flexres test" #expected_binding_energy = -4.22 #expected_intermol_energy = -5.93 #expected_internal_energy = -2.18 #expected_binding_energy = -4.72 expected_binding_energy = -4.33 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_flexres_energy_1_4_100_test( AutoDock4_energy_test ): """Test that autodock 4.2 works when flexres is set in the DPF.""" dpf_stem = "1pgp_flexres_1_4_100" #print "in new flexres test" #expected_binding_energy = -4.22 #expected_intermol_energy = -5.93 #expected_internal_energy = -2.18 expected_binding_energy = -4.33 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ class AutoDock4_1pgp_ga_smooth0_energy_test( AutoDock4_energy_test ): """Test that autodock 4.2 gives expected internal energy when smooth is set to 0 in the DPF.""" dpf_stem = "1pgp_smooth0" #restores former values (less negative) expected_binding_energy = -5.87 expected_intermol_energy = -6.17 expected_internal_energy = -1.78 expected_outcome = True # True means Successful Completion! #______________________________________________________________________________ if __name__ == '__main__': # This syntax lets us run all the tests, # or conveniently comment out tests we're not interested in. # NOTE: Remember to add new TestCase class names to the list "test_cases" test_cases = [ # tests for .dpf extension: 'AutoDock4_1pgp_no_extension', 'AutoDock4_1pgp_wrong_extension', 'AutoDock4_1pgp_two_extensions', # simple tests: 'AutoDock4_1pgp_timepid_test', 'AutoDock4_1pgp_seed01_test', 'AutoDock4_1pgp_seedinttime_test', 'AutoDock4_1pgp_epdb_flexres_intelec_test', 'AutoDock4_1pgp_epdb_flexres_nointelec_test', 'AutoDock4_1pgp_epdb_etables_test', 'AutoDock4_1pgp_numoutlev_test', 'AutoDock4_1pgp_symoutlev_test', 'AutoDock4_1pgp_no_outlev_test', 'AutoDock4_1pgp_illegal_outlev_test', 'AutoDock4_1pgp_illegal_symoutlev_test', 'AutoDock4_1pgp_ligand_types_map_mismatch', 'AutoDock4_1pgp_illegal_keyword_test', 'AutoDock4_1pgp_no_elecmap_test', 'AutoDock4_1pgp_no_desolvmap_test', 'AutoDock4_1pgp_no_elec_desolv_maps_test', 'AutoDock4_1pgp_too_many_ligand_types_test', 'AutoDock4_1pgp_too_many_torsions', 'AutoDock4_1pgp_just_right_number_torsions', 'AutoDock4_1pgp_two_ligands_test', 'AutoDock4_1pgp_two_mapsets_test', 'AutoDock4_1pgp_unbound_set_illegal_test', 'AutoDock4_1pgp_unbound_model_illegal_test', #1 'AutoDock4_1pgp_ga_run_maxruns_test', 'AutoDock4_1pgp_ga_run_maxruns_analysis_test', 'AutoDock4_1pgp_ga_select_tournament_test', 'AutoDock4_1pgp_ga_select_linear_ranking_test', #'AutoDock4_1pgp_rmsmode_heavy_atoms_only_test', 'AutoDock4_1pgp_rmsmode_heavy_atoms_only_noH_test', 'AutoDock4_1pgp_rmsmode_all_heavy_atom_pairs_only_test', 'AutoDock4_1pgp_rmsmode_unique_heavy_atom_pairs_only_test', 'AutoDock4_1pgp_simanneal_small', 'AutoDock4_1pgp_simanneal_small_geometric_schedule', #next dpf sets tran0,quaternion0,dihe0 to random 'AutoDock4_1pgp_ligrand_ga_only_test', 'AutoDock4_1pgp_ga_only_test', 'AutoDock4_1pgp_output_pop_file_test', # tests using flexible residues 'AutoDock4_1pgp_flexres_test', ## tests which check for specific value 'AutoDock4_1pgp_test', 'AutoDock4_1pgp_smaller_test', ## next test not installed yet as I do not have a way I know of to pass ## different expected values to the superclass - M Pique July 2012 # 'AutoDock4_1pgp_intelec_off_test', 'AutoDock4_1pgp_no_parameter_file_test', 'AutoDock4_1pgp_gals_set_sw1_test', 'AutoDock4_1pgp_gals_no_set_psw1_test', 'AutoDock4_1pgp_gals_no_set_ga_test', 'AutoDock4_1pgp_gals_use_defaults_test', #'AutoDock4_1pgp_ga_only_value_test', ## tests for unbound values 'AutoDock4_1pgp_unbound_default_test', 'AutoDock4_1pgp_unbound_set0_test', 'AutoDock4_1pgp_unbound_set10_test', # tests for unbound_model choices 'AutoDock4_1pgp_unbound_model_compact', 'AutoDock4_1pgp_unbound_model_bound', 'AutoDock4_1pgp_unbound_model_extended', 'AutoDock4_1pgp_unbound_compute_unbound_extended', 'AutoDock4_1pgp_unbound_model_value', # tests for ga_only and energy 'AutoDock4_1pgp_ligrand_ga_only_energy_test', 'AutoDock4_1pgp_ga_only_energy_test', 'AutoDock4_1pgp_ga_smooth0_energy_test', # tests for energy with flexible residues 'AutoDock4_1pgp_flexres_energy_test', 'AutoDock4_1pgp_flexres_energy_1_4_50_test', 'AutoDock4_1pgp_flexres_energy_1_4_100_test', # tests for energy with 1_4_interactions 'AutoDock4_1pgp_1_4_50_test', 'AutoDock4_1pgp_1_4_100_test', # tests for setting tran0 from about 'AutoDock4_1pgp_about_only_test', 'AutoDock4_1pgp_multipleabouts_test', # tests for setting 'about' automatically 'AutoDock4_1pgp_about_auto_simanneal', 'AutoDock4_1pgp_about_auto_ga_only', 'AutoDock4_1pgp_about_auto_local_only', 'AutoDock4_1pgp_about_auto_gals', ] unittest.main( argv=( [__name__ ,] + test_cases ) ) # The call "unittest.main()" automatically runs all the TestCase classes in # alphabetical order; calling with argv=([]), lets us specify the order. # NOTE: "unittest.main()" saves us having to remember to add new tests to the # list of test cases. #unittest.main() # For verbose output, use this: #unittest.main( argv=( [__name__, '-v'] + test_cases ) ) src/autodock/Tests/1pgp_just_right_number_torsions.dpf0000666000017400001520000000567711572010552021664 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P SA # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map map 1pgp_rec.SA.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig_32tors.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 # 32 tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_lig.pdbqt0000444000017400001520000000534010245145765015276 0ustar mpmglREMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C1_7317 and C2_7318 REMARK 2 A between atoms: C4_7322 and O5_7335 REMARK 3 A between atoms: O7_7339 and P1_7340 REMARK 4 A between atoms: C4_7322 and C5_7324 REMARK 5 A between atoms: C3_7320 and C4_7322 REMARK 6 A between atoms: C2_7318 and C3_7320 REMARK 7 A between atoms: C5_7324 and C6_7326 REMARK 8 A between atoms: C2_7318 and O3_7331 REMARK 9 A between atoms: C3_7320 and O4_7333 REMARK 10 A between atoms: C5_7324 and O6_7337 REMARK 11 A between atoms: C6_7326 and O7_7339 REMARK RMS_REF 0.6600 ROOT ATOM 1 C4 PGP 1 22.894 28.598 40.259 1.00 30.80 0.180 C ENDROOT BRANCH 1 2 ATOM 2 C3 PGP 1 21.922 27.809 39.260 1.00 30.93 0.188 C BRANCH 2 3 ATOM 3 C2 PGP 1 20.328 27.813 39.443 1.00 35.22 0.250 C BRANCH 3 4 ATOM 4 O3 PGP 1 19.999 27.345 40.750 1.00 40.31 -0.382 OA ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD ENDBRANCH 3 4 BRANCH 3 6 ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA ENDBRANCH 3 6 ENDBRANCH 2 3 BRANCH 2 9 ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C BRANCH 13 14 ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C BRANCH 16 17 ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA BRANCH 17 18 ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 7 src/autodock/Tests/1pgp_lig2.pdbqt0000444000017400001520000000534011003665633015352 0ustar mpmglREMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C1_7317 and C2_7318 REMARK 2 A between atoms: C4_7322 and O5_7335 REMARK 3 A between atoms: O7_7339 and P1_7340 REMARK 4 A between atoms: C4_7322 and C5_7324 REMARK 5 A between atoms: C3_7320 and C4_7322 REMARK 6 A between atoms: C2_7318 and C3_7320 REMARK 7 A between atoms: C5_7324 and C6_7326 REMARK 8 A between atoms: C2_7318 and O3_7331 REMARK 9 A between atoms: C3_7320 and O4_7333 REMARK 10 A between atoms: C5_7324 and O6_7337 REMARK 11 A between atoms: C6_7326 and O7_7339 REMARK RMS_REF 0.6600 ROOT ATOM 1 C4 PGP 1 22.894 28.598 40.259 1.00 30.80 0.180 C ENDROOT BRANCH 1 2 ATOM 2 C3 PGP 1 21.922 27.809 39.260 1.00 30.93 0.188 C BRANCH 2 3 ATOM 3 C2 PGP 1 20.328 27.813 39.443 1.00 35.22 0.250 C BRANCH 3 4 ATOM 4 S3 PGP 1 19.999 27.345 40.750 1.00 40.31 -0.382 SA ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD ENDBRANCH 3 4 BRANCH 3 6 ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA ENDBRANCH 3 6 ENDBRANCH 2 3 BRANCH 2 9 ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C BRANCH 13 14 ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C BRANCH 16 17 ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA BRANCH 17 18 ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 7 src/autodock/Tests/1pgp_ligNOH.pdbqt0000666000017400001520000000464011644631021015640 0ustar mpmglREMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C1_7317 and C2_7318 REMARK 2 A between atoms: C4_7322 and O5_7335 REMARK 3 A between atoms: O7_7339 and P1_7340 REMARK 4 A between atoms: C4_7322 and C5_7324 REMARK 5 A between atoms: C3_7320 and C4_7322 REMARK 6 A between atoms: C2_7318 and C3_7320 REMARK 7 A between atoms: C5_7324 and C6_7326 REMARK 8 A between atoms: C2_7318 and O3_7331 REMARK 9 A between atoms: C3_7320 and O4_7333 REMARK 10 A between atoms: C5_7324 and O6_7337 REMARK 11 A between atoms: C6_7326 and O7_7339 REMARK RMS_REF 0.6600 ROOT ATOM 1 C4 PGP 1 22.894 28.598 40.259 1.00 30.80 0.180 C ENDROOT BRANCH 1 2 ATOM 2 C3 PGP 1 21.922 27.809 39.260 1.00 30.93 0.188 C BRANCH 2 3 ATOM 3 C2 PGP 1 20.328 27.813 39.443 1.00 35.22 0.250 C BRANCH 3 4 ATOM 4 O3 PGP 1 19.999 27.345 40.750 1.00 40.31 -0.382 OA ENDBRANCH 3 4 BRANCH 3 5 ATOM 5 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C ATOM 6 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA ATOM 7 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA ENDBRANCH 3 5 ENDBRANCH 2 3 BRANCH 2 8 ATOM 8 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA ENDBRANCH 2 8 ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA ENDBRANCH 1 9 BRANCH 1 10 ATOM 10 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C BRANCH 10 11 ATOM 11 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA ENDBRANCH 10 11 BRANCH 10 12 ATOM 12 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C BRANCH 12 13 ATOM 13 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA BRANCH 13 14 ATOM 14 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P ATOM 15 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA ATOM 16 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA ATOM 17 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 7 src/autodock/Tests/1pgp_lig_32tors.pdbqt0000666000017400001520000001502511102441760016504 0ustar mpmglREMARK 32 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C1_7317 and C2_7318 REMARK 2 A between atoms: C4_7322 and O5_7335 REMARK 3 A between atoms: O7_7339 and P1_7340 REMARK 4 A between atoms: C4_7322 and C5_7324 REMARK 5 A between atoms: C3_7320 and C4_7322 REMARK 6 A between atoms: C2_7318 and C3_7320 REMARK 7 A between atoms: C5_7324 and C6_7326 REMARK 8 A between atoms: C2_7318 and O3_7331 REMARK 9 A between atoms: C3_7320 and O4_7333 REMARK 10 A between atoms: C5_7324 and O6_7337 REMARK 11 A between atoms: C6_7326 and O7_7339 REMARK RMS_REF 0.6600 ROOT ATOM 1 C4 PGP 1 22.894 28.598 40.259 1.00 30.80 0.180 C ENDROOT BRANCH 1 2 ATOM 2 C3 PGP 1 21.922 27.809 39.260 1.00 30.93 0.188 C BRANCH 2 3 ATOM 3 C2 PGP 1 20.328 27.813 39.443 1.00 35.22 0.250 C BRANCH 3 4 ATOM 4 O3 PGP 1 19.999 27.345 40.750 1.00 40.31 -0.382 OA ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD ENDBRANCH 3 4 BRANCH 3 6 ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA ENDBRANCH 3 6 ENDBRANCH 2 3 BRANCH 2 9 ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C BRANCH 13 14 ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C BRANCH 16 17 ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA BRANCH 17 18 ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 1 2 ATOM 2 C3 PGP 1 21.922 27.809 39.260 1.00 30.93 0.188 C BRANCH 2 3 ATOM 3 C2 PGP 1 20.328 27.813 39.443 1.00 35.22 0.250 C BRANCH 3 4 ATOM 4 O3 PGP 1 19.999 27.345 40.750 1.00 40.31 -0.382 OA ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD ENDBRANCH 3 4 BRANCH 3 6 ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA ENDBRANCH 3 6 ENDBRANCH 2 3 BRANCH 2 9 ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C BRANCH 13 14 ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C BRANCH 16 17 ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA BRANCH 17 18 ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 1 2 ATOM 2 C3 PGP 1 21.922 27.809 39.260 1.00 30.93 0.188 C BRANCH 2 3 ATOM 3 C2 PGP 1 20.328 27.813 39.443 1.00 35.22 0.250 C BRANCH 3 4 ATOM 4 O3 PGP 1 19.999 27.345 40.750 1.00 40.31 -0.382 OA ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD ENDBRANCH 3 4 BRANCH 3 6 ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA ENDBRANCH 3 6 ENDBRANCH 2 3 BRANCH 2 9 ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD BRANCH 13 16 ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C BRANCH 16 17 ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA BRANCH 17 18 ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 7 src/autodock/Tests/1pgp_lig_33tors.pdbqt0000666000017400001520000001506611102441760016512 0ustar mpmglREMARK 33 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C1_7317 and C2_7318 REMARK 2 A between atoms: C4_7322 and O5_7335 REMARK 3 A between atoms: O7_7339 and P1_7340 REMARK 4 A between atoms: C4_7322 and C5_7324 REMARK 5 A between atoms: C3_7320 and C4_7322 REMARK 6 A between atoms: C2_7318 and C3_7320 REMARK 7 A between atoms: C5_7324 and C6_7326 REMARK 8 A between atoms: C2_7318 and O3_7331 REMARK 9 A between atoms: C3_7320 and O4_7333 REMARK 10 A between atoms: C5_7324 and O6_7337 REMARK 11 A between atoms: C6_7326 and O7_7339 REMARK RMS_REF 0.6600 ROOT ATOM 1 C4 PGP 1 22.894 28.598 40.259 1.00 30.80 0.180 C ENDROOT BRANCH 1 2 ATOM 2 C3 PGP 1 21.922 27.809 39.260 1.00 30.93 0.188 C BRANCH 2 3 ATOM 3 C2 PGP 1 20.328 27.813 39.443 1.00 35.22 0.250 C BRANCH 3 4 ATOM 4 O3 PGP 1 19.999 27.345 40.750 1.00 40.31 -0.382 OA ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD ENDBRANCH 3 4 BRANCH 3 6 ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA ENDBRANCH 3 6 ENDBRANCH 2 3 BRANCH 2 9 ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C BRANCH 13 14 ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C BRANCH 16 17 ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA BRANCH 17 18 ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 1 2 ATOM 2 C3 PGP 1 21.922 27.809 39.260 1.00 30.93 0.188 C BRANCH 2 3 ATOM 3 C2 PGP 1 20.328 27.813 39.443 1.00 35.22 0.250 C BRANCH 3 4 ATOM 4 O3 PGP 1 19.999 27.345 40.750 1.00 40.31 -0.382 OA ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD ENDBRANCH 3 4 BRANCH 3 6 ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA ENDBRANCH 3 6 ENDBRANCH 2 3 BRANCH 2 9 ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C BRANCH 13 14 ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C BRANCH 16 17 ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA BRANCH 17 18 ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 1 2 ATOM 2 C3 PGP 1 21.922 27.809 39.260 1.00 30.93 0.188 C BRANCH 2 3 ATOM 3 C2 PGP 1 20.328 27.813 39.443 1.00 35.22 0.250 C BRANCH 3 4 ATOM 4 O3 PGP 1 19.999 27.345 40.750 1.00 40.31 -0.382 OA ATOM 5 HO3 PGP 1 19.598 28.087 41.193 1.00 0.00 0.210 HD ENDBRANCH 3 4 BRANCH 3 6 ATOM 6 C1 PGP 1 19.701 29.203 39.198 1.00 35.87 0.205 C ATOM 7 O2 PGP 1 18.498 29.386 39.417 1.00 37.45 -0.646 OA ATOM 8 O1 PGP 1 20.399 30.200 38.707 1.00 36.75 -0.646 OA ENDBRANCH 3 6 ENDBRANCH 2 3 BRANCH 2 9 ATOM 9 O4 PGP 1 22.087 28.265 37.936 1.00 33.78 -0.390 OA ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 O5 PGP 1 22.804 30.023 40.224 1.00 30.90 -0.390 OA ATOM 12 HO5 PGP 1 23.534 30.396 40.714 1.00 0.00 0.210 HD ENDBRANCH 1 11 BRANCH 1 13 ATOM 13 C5 PGP 1 24.464 28.252 40.029 1.00 29.83 0.173 C BRANCH 13 14 ATOM 14 O6 PGP 1 25.163 28.259 41.267 1.00 26.30 -0.391 OA ATOM 15 H6 PGP 1 25.947 28.806 41.185 1.00 0.00 0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C6 PGP 1 25.350 29.132 39.061 1.00 33.11 0.217 C BRANCH 16 17 ATOM 17 O7 PGP 1 25.797 30.509 39.509 1.00 32.60 -0.405 OA BRANCH 17 18 ATOM 18 P1 PGP 1 27.362 30.851 39.818 1.00 28.88 0.422 P ATOM 19 O8 PGP 1 27.636 30.201 41.167 1.00 30.33 -0.742 OA ATOM 20 O9 PGP 1 27.639 32.300 40.093 1.00 26.26 -0.742 OA ATOM 21 O10 PGP 1 28.360 30.259 38.733 1.00 30.04 -0.742 OA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 7 src/autodock/Tests/1pgp_ligand_types_map_mismatch.dpf0000666000017400001520000000546411572010552021370 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_ligrand_ga_only.dpf0000666000017400001520000000366711566571024017330 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 random quaternion0 random dihe0 random rmstol 2.0 # cluster_tolerance/A extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA ga_only_run 1 # do this many GA runs analysis src/autodock/Tests/1pgp_multipleabouts.dpf0000666000017400001520000000331312042074250017222 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center about 22.894 28.598 40.259 # small molecule center about 22.894 28.598 40.259 # small molecule center torsdof 6 rmstol 2.0 # cluster_tolerance/A ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search set_psw1 # set the above Pseudo Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_no_desolvmap.dpf0000444000017400001520000000562311572010552016641 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg torsdof 14 0.2570 # torsional degrees of freedom and coeffiecent unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_no_elec_desolv_maps.dpf0000444000017400001520000000553211572010552020152 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg torsdof 14 0.2570 # torsional degrees of freedom and coeffiecent unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_no_elecmap.dpf0000444000017400001520000000562011572010552016252 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg torsdof 14 0.2570 # torsional degrees of freedom and coeffiecent unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_no_extension0000666000017400001520000000571211307511740016121 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map desolvmap 1pgp_rec.d.map # desolvation map elecmap 1pgp_rec.e.map # electrostatics map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quat0 1 0 0 0 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg torsdof 14 0.2570 # torsional degrees of freedom and coeffiecent unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_no_outlev.dpf0000666000017400001520000000153711751053224016175 0ustar mpmgl# test default outlev setting intelec # calculate internal electrostatic energy ligand_types C HD OA P # ligand atom type na fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center epdb # compute energy of PDBQT specified by 'move' src/autodock/Tests/1pgp_no_parameter_file.dpf0000444000017400001520000000541512062274533017633 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 300 # iterations of Solis & Wets local search sw_max_succ 4 # consecutive successes before changing rho sw_max_fail 4 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_no_set_psw1.dpf0000666000017400001520000000312512037046154016421 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 1 parameter_file AD4.1_bound.dat # New parameter library intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule #about 22.894 28.598 40.259 # small molecule center torsdof 6 rmstol 2.0 # cluster_tolerance/A ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search #set_psw1 # set the above Pseudo Solis & Wets parameters gals_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_numoutlev.dpf0000666000017400001520000000175111751053224016217 0ustar mpmgl# test numeric outlev settings intelec # calculate internal electrostatic energy # low to high: outlev -2 outlev -1 outlev 0 outlev 1 outlev 2 outlev 3 outlev 4 outlev 5 outlev 6 outlev 7 outlev 8 outlev 9 outlev 0 ligand_types C HD OA P # ligand atom type na fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center epdb # compute energy of PDBQT specified by 'move' src/autodock/Tests/1pgp_outpopfil.dpf0000444000017400001520000000354212013554671016200 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quat0 1 0 0 0 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 5 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations set_ga # set the above parameters for GA or LGA set_psw1 # set the above pseudo-Solis & Wets parameters output_pop_file popfile ga_run 1 # do this many hybrid GA-LS runs src/autodock/Tests/1pgp_rec.C.map0000444000017400001520000205231410317067500015113 0ustar mpmglGRID_PARAMETER_FILE 1pgp.gpf GRID_DATA_FILE 1pgp_rec.maps.fld MACROMOLECULE 1pgp_rec.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 23.503 29.451 39.784 35991.285 66651.781 44081.281 7552.436 906.408 124.654 24.331 21.279 85.434 397.157 1328.101 2160.631 1440.218 429.693 98.245 19.334 4.881 6.321 32.983 173.787 712.237 1474.355 1362.462 498.018 130.716 35.040 15.563 14.463 25.341 54.776 106.241 147.976 135.821 91.388 62.867 61.241 97.939 159.832 217.945 190.060 114.751 138836.609 200143.391 104671.242 14326.146 1392.355 163.865 30.801 10.300 15.859 47.520 100.848 140.110 108.200 48.188 16.871 4.447 1.016 1.162 6.020 22.388 58.708 93.925 88.552 47.302 18.036 6.925 5.674 15.327 59.692 200.109 545.339 807.524 719.671 381.086 197.092 186.936 398.138 1037.519 1860.977 1704.254 852.918 117191.008 159550.344 50580.500 7610.175 970.664 173.723 39.249 10.396 4.682 6.638 11.694 13.870 11.731 6.670 2.587 0.473 -0.316 -0.346 0.402 2.426 5.955 8.814 8.408 5.284 2.485 1.766 5.894 28.906 150.246 694.092 2323.424 4435.962 3896.455 2105.836 894.473 815.219 2130.654 8681.974 24769.477 22588.467 7594.921 103043.758 49190.410 7193.900 1908.682 534.335 162.484 49.840 12.714 4.025 2.656 3.007 3.051 2.274 1.162 0.194 -0.387 -0.659 -0.726 -0.626 -0.368 0.024 0.322 0.361 0.069 -0.024 1.114 8.072 46.930 278.183 1573.561 7305.728 24299.158 45680.590 26405.434 7840.900 6852.888 15492.785 78358.773 101526.398 101740.555 65867.156 2002.691 1510.923 857.230 563.333 337.646 148.555 46.364 14.779 8.647 10.193 11.664 9.620 5.823 2.465 0.638 -0.260 -0.612 -0.751 -0.790 -0.785 -0.755 -0.710 -0.695 -0.675 -0.417 1.103 8.889 57.171 362.344 2715.941 28999.131 108228.617 105529.234 103243.992 100267.109 105498.766 113234.023 200161.453 113230.961 107405.953 200383.547 113.283 161.316 208.099 233.135 175.345 86.885 35.719 23.937 41.913 72.369 92.309 70.158 36.348 14.089 4.495 0.888 -0.282 -0.640 -0.777 -0.829 -0.842 -0.836 -0.816 -0.771 -0.507 0.908 8.297 52.533 391.446 4704.816 101743.469 102822.078 102441.555 107065.617 200254.094 116118.102 109075.820 200301.000 200786.516 115234.914 174861.641 25.327 40.281 64.209 83.164 67.604 40.879 34.910 89.556 301.067 732.364 983.003 697.616 261.963 76.120 19.007 4.270 0.538 -0.436 -0.722 -0.803 -0.818 -0.810 -0.788 -0.749 -0.533 0.528 6.166 41.260 336.959 5079.958 100415.352 100629.633 101010.828 109983.953 200122.938 117195.227 103306.875 116131.773 155298.906 57052.637 117684.695 14.922 13.615 19.535 22.906 21.804 24.235 80.410 480.292 2809.004 11763.062 20405.967 9948.961 2303.834 407.959 70.468 13.543 2.427 0.001 -0.558 -0.700 -0.714 -0.693 -0.667 -0.633 -0.488 0.223 3.730 25.571 197.708 2230.657 39879.227 100145.398 100492.812 105872.273 200063.875 106567.008 101478.102 103735.359 97089.578 11610.748 24543.721 17.481 7.387 5.825 6.428 9.318 31.698 231.980 2397.558 29757.619 100339.148 100774.406 100893.234 20759.215 1796.402 201.765 32.028 5.900 1.157 0.031 -0.268 -0.339 -0.334 -0.324 -0.303 -0.236 0.150 1.985 11.864 72.096 511.330 4182.459 29694.686 81577.320 50124.227 25152.057 101399.703 101117.578 103008.523 16707.773 5761.633 9577.834 23.586 7.577 3.130 2.640 7.736 49.043 451.205 6955.474 100255.844 101054.945 102814.367 103293.523 101758.008 4645.367 397.004 56.395 12.200 4.218 2.072 1.212 0.884 0.760 0.637 0.474 0.361 0.491 1.317 4.916 21.747 100.908 473.893 1504.445 2830.674 2309.723 2183.161 5245.156 8157.309 5959.519 4019.991 2481.513 2957.364 35.269 16.028 7.237 3.803 8.493 53.944 524.796 8293.391 100424.141 101748.055 105110.648 106503.875 103106.898 5680.890 507.560 82.496 26.911 14.062 8.760 5.920 4.763 3.973 3.083 2.081 1.416 1.280 1.543 2.609 6.523 20.314 60.778 133.010 201.354 215.241 254.240 432.537 684.768 880.275 954.237 774.659 672.840 116.201 74.629 33.842 12.755 10.540 44.146 327.073 3665.657 66580.672 101893.133 104514.773 105016.961 42397.410 3150.119 479.224 155.220 76.710 45.077 27.447 19.484 16.602 13.659 9.429 5.441 3.093 2.263 2.212 2.675 4.146 8.297 17.126 28.750 37.527 39.917 46.155 72.876 127.659 210.872 285.257 284.349 219.608 882.536 526.140 194.255 52.311 18.120 32.328 162.043 1010.337 7068.520 38458.078 71051.258 34131.188 7037.730 1760.763 1034.477 652.225 291.311 125.549 67.934 50.484 48.912 40.719 24.982 11.616 5.421 3.206 3.016 3.841 6.350 13.262 27.102 46.137 50.644 41.829 30.046 32.041 67.272 201.749 494.788 654.578 424.338 10545.013 4882.702 1123.513 205.995 41.138 27.594 87.421 372.141 1570.137 5201.855 9786.360 7474.271 3549.134 4116.147 5515.522 3366.503 1064.625 300.307 123.557 104.550 119.385 95.515 52.806 21.207 8.132 3.936 3.789 5.807 12.489 30.982 74.929 129.105 157.206 116.778 64.366 42.600 99.392 435.483 1506.522 2317.241 1324.779 100973.977 41904.879 5738.822 635.477 84.962 26.897 55.426 199.670 813.885 2812.311 5256.107 4566.399 4575.523 14579.633 25037.293 13251.898 2831.477 547.945 172.962 156.593 193.255 155.224 83.523 29.947 10.003 4.323 4.414 8.740 23.983 77.888 224.926 468.311 569.788 434.746 209.229 90.210 134.661 592.292 2185.256 3952.652 2422.701 103847.688 100769.977 13621.512 1209.105 127.074 24.967 30.807 98.351 319.848 892.781 1638.661 1891.361 5296.929 24198.914 46737.379 24808.465 5637.401 891.955 199.954 156.176 192.550 155.339 78.744 29.663 9.605 3.961 4.886 13.651 53.425 266.854 1246.286 3728.404 5409.423 3342.434 1137.598 296.231 140.921 406.640 1446.820 3374.667 3110.117 106903.680 101191.484 12518.608 1132.356 119.590 20.482 14.002 34.694 98.906 226.375 397.823 977.725 6884.219 80204.586 114010.750 107533.039 31375.131 2229.551 248.839 109.562 113.650 97.298 53.812 21.054 6.971 3.104 5.250 21.971 132.768 1111.763 10906.202 70549.883 108265.375 40050.438 7448.315 1178.862 208.523 182.524 542.017 1644.006 1634.856 80802.023 29210.240 4235.401 530.817 74.838 12.920 5.731 11.154 25.801 54.814 141.869 904.260 18174.898 101750.156 102570.953 101613.680 100545.266 5608.519 334.541 70.280 55.367 45.350 28.843 13.415 5.265 2.488 5.392 30.875 259.836 3601.173 75069.117 136097.406 200056.109 200051.281 35733.047 3324.957 380.341 99.696 152.473 340.685 414.987 7060.648 3343.914 845.548 169.504 30.653 6.247 3.002 5.177 10.498 21.930 80.628 821.550 17658.418 100276.414 100358.430 100257.297 100114.859 5513.479 329.768 49.189 33.850 33.245 26.505 15.542 6.860 2.803 4.987 33.165 311.199 4702.317 105358.570 159613.312 200048.109 200082.328 57027.570 4850.437 509.857 114.900 165.174 502.238 1252.207 797.162 435.182 155.478 43.443 11.117 4.140 6.411 14.614 27.895 40.727 66.870 360.741 4586.282 79921.281 100056.844 100049.578 29519.576 1921.098 174.268 40.735 40.296 54.657 53.044 31.947 13.934 4.573 4.210 23.624 189.774 2096.870 29539.090 124504.883 200111.062 161946.391 25184.689 3003.447 502.045 292.733 897.426 5770.667 28773.738 109.984 67.050 28.983 10.712 5.178 9.078 29.640 87.230 197.806 287.048 246.476 212.188 703.003 3821.242 11765.830 8854.332 2569.727 810.776 233.532 71.722 70.619 101.789 102.283 61.982 25.284 7.848 3.413 11.907 76.377 531.171 3505.933 15967.204 25253.232 15468.933 5428.976 1809.901 1055.206 1730.172 5844.486 94266.383 101424.766 19.391 12.411 6.699 4.076 8.521 33.090 142.361 568.852 1823.011 3087.328 2418.960 929.115 291.784 323.817 612.268 1548.400 16358.813 36976.266 4677.542 356.263 127.469 158.205 147.304 88.277 35.876 10.767 3.282 4.662 22.776 106.824 440.970 1245.783 2201.954 3009.180 4887.518 5972.162 7034.676 23522.570 51615.402 120431.586 104628.492 6.965 4.928 3.375 5.360 22.622 112.559 595.508 3768.658 19222.680 49207.629 32959.656 6999.105 1013.005 208.435 387.766 11342.567 101586.922 102567.523 101717.070 1851.894 269.281 202.406 171.644 102.276 41.921 13.840 4.136 2.098 6.450 25.208 85.523 297.708 1423.632 9488.894 49444.113 93448.547 68929.578 105423.305 110287.430 200147.797 129915.703 10.248 6.203 4.720 10.938 53.528 332.109 2302.918 18529.324 108972.297 105852.406 101791.547 36467.398 3184.356 481.013 893.044 18854.291 134981.094 192865.578 138841.828 6880.718 874.619 318.206 204.064 121.525 58.703 25.225 9.285 2.986 2.611 9.909 47.818 326.158 3618.979 53978.496 100554.625 105483.672 200099.578 124752.492 104561.195 148119.078 200107.203 22.254 10.897 7.838 20.165 109.250 825.275 7333.659 62079.738 200040.422 159655.312 109916.828 74771.062 4795.938 1226.944 3111.023 46292.230 137685.250 189893.719 109924.156 49043.633 3078.887 783.971 422.729 307.119 206.644 103.706 38.787 11.466 3.782 7.112 43.524 390.630 4939.779 100067.766 100374.875 104567.352 200061.984 144117.672 102925.672 103278.867 94278.273 39.780 16.522 12.161 35.314 186.082 1403.763 15163.692 111799.898 200086.109 200114.125 127231.117 32671.814 4545.089 5551.926 22433.793 129894.906 114682.750 103934.398 101618.203 102339.438 7200.851 2226.064 1678.979 2225.820 1807.995 785.176 217.473 46.944 11.023 7.045 33.134 257.751 2785.008 39826.164 100184.156 101757.148 118493.969 118548.609 101666.695 100476.141 15951.760 53.942 20.359 19.301 71.207 342.282 1696.458 13008.798 103092.375 113069.328 132859.156 42951.898 8408.890 5890.796 45762.699 102923.781 166555.078 200133.750 124813.273 103061.750 86707.586 7930.924 5398.613 12656.618 28109.531 25994.949 7306.799 1182.371 167.061 33.540 10.532 19.313 112.169 827.666 5828.810 26992.359 49007.016 22473.242 11796.593 14540.240 7660.724 1957.052 48.304 20.999 33.792 173.394 948.973 3659.826 9771.011 24232.795 50795.781 31945.592 7825.712 2852.926 9992.711 101318.445 101388.750 108482.664 183217.641 200338.344 97911.070 12586.092 6306.233 21189.922 120666.812 190673.766 124562.141 56448.039 4357.867 446.252 86.480 23.191 12.479 35.139 163.121 669.521 1894.065 2638.248 1742.871 1111.358 958.289 624.740 251.305 32.149 19.064 68.578 642.830 5148.850 13910.334 19131.996 12011.043 5967.687 3311.354 1367.873 1205.468 8988.584 101342.227 104510.703 108861.898 107873.047 106728.469 8676.356 2497.281 6747.769 78135.578 183127.969 200130.422 200174.000 108539.523 7768.045 889.853 206.834 58.335 15.325 11.264 30.698 87.999 177.152 223.854 188.125 136.342 108.827 83.206 73.834 22.962 18.083 142.552 3766.353 101330.281 106692.195 38341.949 8884.885 2232.986 615.356 282.520 501.993 4032.501 62704.336 200091.250 200113.812 200239.844 42975.391 3150.430 1011.570 5829.129 75993.328 131554.328 200200.609 200452.141 52288.992 5763.593 1487.069 456.374 118.207 25.414 6.691 6.499 13.176 22.273 28.124 25.473 21.627 22.318 47.045 203.010 23.492 16.491 180.044 6632.007 100531.031 101992.086 60482.543 3314.915 741.447 184.041 88.284 253.183 2642.525 68490.898 124491.148 139815.281 118472.523 103303.875 3462.208 556.325 2358.956 19171.826 94881.812 115912.125 42435.977 9897.983 3826.242 2063.123 697.427 158.143 32.915 6.390 1.908 1.970 3.080 3.910 4.263 5.894 18.210 106.478 826.455 22.206 12.427 85.221 1482.350 24257.684 57241.539 7073.014 716.197 178.340 55.035 35.976 177.523 2570.957 100475.055 101287.219 101741.094 101111.320 100394.328 3919.394 337.981 577.188 2549.918 7537.823 8416.725 4964.773 2747.640 2455.003 1603.552 567.920 141.360 30.144 5.901 1.265 0.495 0.539 0.787 1.382 4.504 26.117 210.289 2371.268 16.055 17.208 48.729 189.417 737.630 1107.876 475.309 148.740 53.648 20.144 16.883 96.071 1170.863 23937.068 100111.969 100135.953 100106.211 40811.332 1862.866 273.723 196.090 395.426 831.684 1219.606 1389.001 1418.837 1192.048 752.597 291.899 82.845 21.354 5.285 1.896 1.099 0.818 0.799 1.330 4.728 29.022 255.713 3261.781 25.974 72.032 186.481 421.125 816.434 1082.189 775.890 335.748 96.727 24.608 10.518 35.717 270.488 2452.726 17539.205 45469.875 21571.945 3813.674 2416.534 2940.990 788.439 230.268 327.305 792.517 1623.219 2007.241 1251.456 560.006 203.930 63.168 18.820 7.311 4.554 3.405 2.201 1.488 1.553 4.119 23.348 173.313 1738.467 96.023 397.584 1430.510 3412.244 7430.198 11351.982 7686.846 2067.023 391.911 68.135 14.244 12.025 49.473 232.167 773.092 1371.000 1044.610 2673.820 49514.215 89986.969 7764.588 552.409 342.074 930.193 2345.515 2953.983 2200.059 1277.661 498.735 129.769 34.909 16.481 12.606 9.246 5.421 2.778 1.676 2.825 12.196 77.423 540.110 369.977 2458.110 14708.866 39019.340 66223.906 105351.227 74125.039 11804.516 1308.134 161.666 27.227 8.053 9.898 27.300 65.517 121.003 378.705 4529.669 103670.430 105702.258 17239.713 1353.230 414.813 705.611 1748.134 3646.588 7559.763 6913.797 2322.909 440.777 84.317 37.427 32.160 22.198 11.619 4.668 1.799 1.481 5.170 24.371 120.303 1043.805 11807.207 101194.023 114001.570 200014.750 136070.812 103029.422 29948.457 2427.007 249.871 44.361 12.760 5.418 6.583 19.371 93.254 682.047 6138.053 48954.355 100289.094 34944.027 5068.951 729.751 448.628 1302.750 7182.729 29844.838 32942.234 8011.077 999.800 147.508 66.576 59.594 40.672 19.367 7.230 2.097 0.702 1.557 7.043 26.608 1625.846 27043.021 101039.195 110713.633 200065.172 190565.531 105422.648 20722.252 1982.899 261.099 65.511 23.457 8.464 5.861 21.126 138.071 1274.105 15709.212 108631.625 125014.086 122513.336 17597.400 2015.340 424.486 998.652 6741.089 32903.363 36583.105 8789.965 1080.248 155.104 80.384 75.023 51.063 23.919 8.230 2.249 0.480 0.643 2.980 13.355 1202.349 16880.043 100471.602 103113.758 117051.492 93913.938 28265.043 5817.856 876.042 218.068 87.885 35.274 12.919 7.454 25.685 175.972 1692.496 20630.730 200089.766 200141.094 192931.672 99351.688 7103.819 703.376 489.077 2292.388 8005.650 8800.791 2937.466 507.777 103.139 63.361 59.628 40.578 19.089 7.107 2.452 1.673 2.426 5.240 19.205 477.270 3876.882 24653.654 66836.367 46326.520 12854.365 4071.363 1290.625 383.695 177.494 93.538 40.290 14.324 8.153 26.245 181.597 1989.584 35742.609 115681.281 131708.734 114455.477 102571.070 20649.551 1200.712 221.131 473.315 1156.852 1458.683 746.760 208.831 66.288 41.254 34.461 22.663 11.533 5.539 5.362 9.965 16.679 22.976 39.700 125.780 605.034 2137.719 4258.590 4108.314 2786.682 1450.805 566.507 217.262 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253.456 270.692 162.977 68.310 61.685 245.703 1035.752 3081.258 4395.916 3158.763 1667.190 1249.584 3272.978 26083.162 101168.945 100511.156 100167.031 24514.777 848.805 139.607 258.639 3019.866 66087.109 100097.477 100338.328 101001.617 101572.992 6486.202 754.311 126.848 23.911 5.309 3.364 7.208 16.066 28.070 38.380 41.780 47.152 89.857 258.100 630.936 784.144 425.535 144.345 150.347 908.533 6398.794 27168.518 40470.301 18014.535 4167.533 2013.064 6020.005 57288.242 110020.906 104615.750 100979.367 48794.102 431.034 81.109 131.167 1033.067 10692.443 90505.008 100052.781 100090.688 16925.123 1700.728 215.874 37.806 7.907 3.890 10.213 35.201 95.202 201.276 246.162 173.085 96.976 111.215 349.599 913.203 1156.142 616.530 194.406 263.343 2214.299 24547.773 100388.023 102049.648 98957.484 24814.428 13353.995 40508.406 124988.039 200126.000 200038.312 108961.953 25240.938 302.878 53.105 53.524 233.869 1197.755 4531.360 8212.171 5830.492 1623.429 322.759 59.969 12.220 3.796 7.804 38.816 199.061 830.126 2378.906 3271.726 1888.779 597.473 187.879 244.561 572.639 716.402 393.534 149.664 287.108 2596.606 29833.068 101643.812 120319.758 200148.688 111584.820 115073.266 130368.742 106753.461 122480.188 144001.438 81848.352 7090.755 183.664 66.845 106.852 129.110 178.228 367.515 507.802 413.327 177.954 58.230 16.945 5.095 4.272 20.943 144.594 1110.655 8963.198 53822.035 90511.219 36081.879 5373.418 656.887 166.817 193.523 229.089 149.967 84.777 189.507 1334.860 11068.787 65008.516 200133.031 132917.312 105734.578 127541.359 200227.094 108799.266 102212.438 102827.727 101744.203 4415.606 117.405 341.054 1330.481 1207.161 282.043 81.820 65.686 56.361 42.381 27.934 16.919 8.997 8.739 42.018 385.667 4928.981 90514.617 100077.422 100120.539 100130.820 39888.469 2245.802 245.638 100.841 128.863 143.839 117.933 127.202 475.718 2449.878 14275.973 109922.828 105349.297 102420.656 114398.109 200114.781 111781.055 100797.430 100294.172 53979.559 2453.500 157.509 1545.267 11036.700 9765.030 1212.260 154.664 60.098 75.359 117.794 128.411 87.665 41.142 20.856 62.717 586.676 10714.190 100123.992 100384.828 100838.656 101018.883 100627.516 4769.644 424.165 246.229 593.008 1019.461 761.649 387.548 354.651 1189.079 7432.692 109014.398 111201.438 104994.219 104087.406 132885.953 106378.789 100437.539 81468.375 8230.351 781.725 226.133 2088.286 13601.016 11027.705 1886.734 377.159 197.388 385.820 834.505 1029.581 578.362 210.700 60.791 65.742 522.045 7612.246 100529.172 103063.258 110760.695 114081.469 87855.227 5168.133 995.293 1344.770 5523.493 13351.954 9964.999 2975.261 1599.069 2885.831 13693.594 64864.391 172030.016 124592.844 103988.719 17966.881 8451.133 9126.106 3863.684 894.020 164.737 350.326 1916.371 6868.988 8489.628 3782.460 1081.912 661.876 1963.685 5844.545 8208.801 3838.104 955.044 177.964 63.923 262.011 2618.524 31867.160 124512.836 200076.234 200169.516 96049.453 12021.633 7201.747 10573.297 68421.875 100726.992 100783.445 27041.609 18890.246 29333.941 34473.992 103821.195 104259.820 60216.445 10063.532 2116.074 737.863 525.461 302.024 113.415 32.391 645.699 3541.064 13475.194 21310.564 11403.860 3472.171 1901.186 7176.475 29727.021 43983.098 16813.922 2778.261 384.798 72.914 127.930 852.567 7924.439 109805.180 114087.758 107433.656 106558.438 75905.000 102621.297 114291.625 129743.734 103087.398 103125.477 136831.484 104456.109 101785.344 111754.984 86639.586 83553.523 25031.393 3861.929 601.251 140.957 65.586 35.922 16.006 5.829 1920.333 12472.421 104892.336 107149.320 104094.086 25062.809 4803.997 10505.953 48763.578 73324.281 26933.627 3837.629 470.607 74.803 73.770 489.951 5609.680 100604.094 100926.188 102133.234 132905.953 127099.922 102426.281 111896.430 200124.000 115865.195 109107.922 174251.656 103705.914 100819.109 102655.070 108259.516 15645.760 5293.745 1095.278 210.714 43.643 13.259 5.869 2.510 1.199 12990.856 94815.711 102170.250 102269.578 102843.977 103603.734 11211.134 6610.261 20467.768 29694.049 11686.884 2192.831 312.613 53.468 42.238 239.716 2228.970 22335.561 100274.906 102859.031 154858.469 108771.438 102312.328 104356.188 128938.086 133363.375 85343.156 111849.047 101407.969 100681.250 100897.672 101217.594 7016.846 1007.581 256.975 63.447 14.699 3.533 0.892 0.296 0.997 60.558 90.644 128.597 135.823 95.761 46.595 16.378 4.389 0.661 -0.211 0.113 1.468 4.395 9.646 25.366 119.992 837.153 5377.282 24608.299 36851.254 19902.428 19645.541 20753.293 8068.995 2865.606 2285.338 1093.059 293.503 59.778 24.048 70.487 339.482 1389.991 3547.902 4202.712 2011.485 859.826 676.851 521.347 243.162 78.105 258.280 302.296 250.447 184.576 125.831 60.317 23.113 6.485 1.188 -0.337 -0.582 -0.328 0.489 3.089 14.073 75.607 444.303 2388.944 8258.269 11856.201 6312.178 2254.520 1246.193 654.055 320.928 199.527 111.174 43.981 17.724 27.978 117.206 681.066 3551.805 11702.555 14065.663 5639.866 2060.908 1783.369 1412.656 583.864 153.869 2870.646 3181.175 1691.868 749.149 377.765 159.690 51.394 13.462 2.638 -0.090 -0.679 -0.706 -0.328 1.200 7.385 34.949 150.835 599.144 1549.245 2005.356 1327.389 599.080 260.720 118.903 54.116 28.692 15.838 8.967 11.166 33.150 142.952 747.587 4195.586 12813.175 15421.004 6201.904 2475.378 2556.728 2059.517 774.831 198.877 59982.535 66809.125 19547.965 3486.858 1032.921 339.265 94.459 21.369 4.372 0.239 -0.610 -0.701 -0.437 0.641 4.289 16.576 52.958 145.177 284.364 407.904 398.098 296.101 146.296 58.384 20.268 7.574 3.594 3.978 10.209 33.357 113.253 454.650 1919.750 5383.560 5891.214 3054.232 1447.568 1612.454 1307.319 545.551 145.553 101869.633 104881.766 107141.289 16343.773 2177.167 502.550 125.790 26.729 5.067 0.504 -0.413 -0.487 -0.190 1.039 4.941 16.187 40.543 82.350 133.658 180.443 214.639 177.361 97.579 38.042 12.343 3.690 1.801 3.007 8.964 25.737 70.042 188.809 542.677 1135.689 1232.370 742.516 524.214 556.222 451.575 215.310 71.089 106439.172 128565.266 143357.484 41536.477 3841.135 612.176 125.413 25.541 4.951 0.874 0.223 0.263 0.598 2.173 8.273 26.932 72.799 144.500 186.276 172.882 134.785 91.046 50.116 20.802 7.792 3.728 3.257 4.267 7.472 16.364 34.616 67.171 123.772 191.621 203.758 157.482 130.191 129.331 111.862 61.219 25.350 109604.625 153517.578 183034.688 40132.066 4090.964 535.130 94.763 18.838 4.499 2.318 2.513 2.706 2.824 4.569 13.882 51.493 169.744 424.401 592.328 443.238 190.765 71.015 27.436 12.326 9.328 13.243 18.551 19.135 15.278 13.345 16.166 22.705 30.249 37.088 37.799 32.643 29.659 29.239 25.941 17.816 9.956 104647.258 121024.156 64462.531 14810.578 2049.287 288.625 52.516 12.351 6.221 7.612 9.947 11.112 10.141 10.595 24.235 108.692 535.087 1984.569 3286.941 2140.859 564.551 120.107 27.502 17.886 39.531 92.836 152.349 152.621 88.209 38.496 15.947 9.677 8.766 8.850 8.603 8.400 8.747 10.180 11.996 15.001 18.692 7396.457 9736.786 6385.797 2463.249 547.814 108.746 25.838 13.295 16.167 24.308 32.854 38.060 38.401 40.677 49.445 193.490 1274.948 6640.961 14374.809 7285.848 1492.006 211.593 42.323 59.454 240.194 825.378 1737.515 1737.798 768.704 225.468 49.990 12.834 5.645 5.201 6.320 8.078 11.704 19.695 39.042 77.798 131.929 664.044 829.192 669.253 342.343 115.077 36.594 23.783 35.843 57.824 80.624 102.550 131.878 222.874 351.762 235.241 239.596 1488.188 7984.869 15855.501 8783.118 1606.987 223.939 62.803 214.639 1492.586 9775.815 29657.107 29658.469 8955.195 1387.489 201.160 34.456 15.185 20.406 31.786 40.719 56.084 97.411 235.093 676.497 1520.343 104.046 113.424 95.551 57.151 30.116 28.623 64.969 151.442 246.381 315.781 374.029 533.828 1602.489 4157.895 1857.918 331.631 682.786 2674.398 4995.211 2915.626 714.698 133.500 88.044 623.774 7521.975 100004.789 100011.641 100021.781 90508.109 6925.164 560.002 86.671 68.350 155.144 281.274 323.312 359.596 624.583 1590.689 7315.000 29833.766 29.604 30.512 25.451 18.522 20.042 54.612 199.258 591.762 1136.912 1374.661 1676.335 2518.389 5181.426 16642.439 5919.227 523.820 199.472 487.844 770.464 522.554 176.089 55.502 113.400 1108.768 18451.684 100024.172 100073.203 100164.211 100214.727 15517.451 1067.612 206.668 394.168 1656.307 4419.565 4575.499 2894.053 5278.702 11883.279 85584.867 101122.453 15.003 15.745 13.293 12.087 24.148 102.538 481.164 1829.362 4162.530 6836.875 10097.550 12249.365 8169.327 6453.776 2330.988 295.002 61.241 75.329 100.575 76.908 35.013 23.153 96.323 959.639 14016.592 100112.633 100473.102 101393.203 102390.930 13332.954 1513.239 581.918 2330.364 22095.779 101965.633 101532.961 30804.203 46847.996 103499.125 136105.094 105860.945 12.808 11.491 9.204 9.790 27.179 137.858 708.765 3321.459 15350.328 95291.367 106480.367 103647.719 22654.713 4011.229 723.243 122.299 24.330 13.276 13.723 11.635 8.106 11.155 54.232 419.872 4231.651 40241.215 103033.297 115399.828 65493.996 22155.789 4520.120 1639.099 9255.228 108784.617 124456.883 106451.312 122612.227 110328.953 112272.602 200100.562 116889.930 17.159 12.380 8.676 8.601 25.047 127.978 723.886 5673.552 102878.742 102939.242 103657.477 106310.555 104711.641 6273.939 615.871 86.574 14.654 4.510 3.975 5.175 7.164 11.113 29.062 140.565 800.448 4484.586 21141.123 108821.352 104391.531 101991.633 19497.857 3477.999 14974.530 111597.656 128142.969 107055.180 122620.641 114474.406 104576.898 159702.375 116905.523 29.155 23.527 16.193 11.307 19.408 89.668 644.024 8679.462 100866.477 100908.898 100990.867 101318.578 100989.680 10147.875 635.815 72.105 12.599 6.678 11.535 22.602 39.860 49.369 49.326 73.240 298.797 2191.391 23721.564 107174.133 124210.883 121745.000 38178.586 4668.102 7354.344 102212.867 103185.281 101828.969 106470.000 42261.535 74454.266 37292.938 23858.094 70.601 73.006 53.578 30.986 20.767 57.272 431.412 5932.107 100186.188 100198.547 100195.055 100213.055 100168.156 6979.911 467.105 56.461 20.293 28.307 63.823 150.779 313.883 417.877 317.605 166.174 254.423 1557.222 15526.443 151023.703 200099.453 200103.406 53626.633 4529.774 2100.584 8559.684 35240.199 35222.961 9913.086 4791.901 6086.249 3738.334 2012.608 242.742 322.079 228.893 107.491 39.497 35.720 187.371 1763.014 22289.043 100039.602 100037.070 100035.727 24498.910 1898.156 223.812 74.725 90.147 169.755 415.566 1104.248 2929.913 4454.024 2897.087 977.168 589.895 1136.688 8271.877 112068.859 124558.109 114039.695 74569.672 4189.047 674.928 847.433 1525.840 1635.481 833.533 562.602 562.448 421.838 246.659 837.090 1290.035 891.223 335.871 90.150 31.165 61.384 339.813 1884.179 8210.064 14001.467 8959.429 2204.417 398.316 229.278 523.339 940.110 1456.202 4077.047 10849.476 26757.180 49828.645 23898.062 6180.290 4080.988 1367.705 3477.143 34130.477 101790.531 101302.758 24380.086 1913.435 265.349 154.221 198.281 190.411 118.025 83.277 71.027 56.762 37.030 2034.066 3266.678 2197.376 719.458 156.101 37.096 22.317 61.908 202.416 509.387 721.747 547.653 242.182 278.672 1765.015 10735.081 22298.150 20011.537 83950.945 107557.695 166440.000 127038.820 77313.438 16670.277 13164.620 2225.108 842.775 3656.977 11929.417 10793.297 2990.487 461.857 117.257 191.913 559.795 602.176 187.169 39.490 14.912 9.086 6.198 2198.130 3548.008 2388.470 785.558 174.402 39.783 16.005 23.714 49.850 82.154 94.806 78.417 118.100 993.659 19437.707 100199.234 102574.617 153863.469 124421.109 106760.109 143295.625 200269.016 59172.887 9689.040 4743.814 961.877 203.542 364.986 736.430 678.147 303.709 98.899 98.483 614.477 3634.691 4068.463 785.435 76.538 10.000 2.399 0.841 1119.543 1646.749 1260.318 484.518 150.521 45.373 28.354 59.202 128.252 195.737 185.083 113.787 181.836 2683.176 100030.703 100257.461 104172.383 200041.281 200262.766 104891.375 107969.578 115019.172 31141.430 3298.451 773.848 194.081 52.404 46.283 63.514 62.914 38.966 29.037 86.988 741.137 5180.071 5828.259 965.814 84.399 11.337 2.458 0.493 345.391 560.847 657.383 539.711 224.830 76.130 80.933 231.235 663.348 1226.944 1047.907 490.279 278.375 2480.770 100030.055 100199.305 102571.211 166084.500 200129.984 103499.562 102095.891 103530.445 15709.381 1916.194 379.278 83.295 19.852 8.327 7.962 7.604 7.478 12.854 45.087 250.965 988.956 1087.455 285.990 51.075 15.716 6.452 2.375 135.548 557.338 2779.191 4259.146 1078.370 184.223 261.995 966.341 3056.530 6183.962 5066.742 1784.968 467.889 977.769 15861.788 100096.156 100830.703 109797.047 119504.758 101469.891 101475.273 35397.312 5254.638 1277.759 307.266 64.520 13.085 2.963 1.355 1.834 3.784 8.638 21.376 55.966 118.666 135.041 89.772 59.471 36.343 17.582 7.649 124.553 1137.977 12489.346 24289.600 3306.454 451.045 1444.225 6765.355 17469.670 20654.701 13232.743 4079.695 728.280 304.522 1377.701 8003.162 16025.521 9014.023 6192.592 10235.438 8259.881 3696.974 1654.744 628.365 180.393 39.878 8.379 1.814 1.428 4.213 10.593 21.508 35.380 57.059 97.145 153.665 187.704 154.805 93.049 43.869 18.350 206.256 685.172 6603.019 10922.310 1967.292 1162.777 13126.928 101139.195 104976.797 112805.438 29622.859 4482.966 740.431 145.506 152.964 398.741 650.662 561.790 531.516 711.840 763.756 653.122 449.906 212.678 72.090 19.253 4.833 2.090 5.372 18.234 50.625 112.846 165.074 230.309 428.690 832.198 922.308 593.420 273.957 113.245 43.828 790.780 229.935 610.236 871.525 714.633 3373.009 84197.039 101364.102 102100.984 103934.422 103285.664 5544.089 532.311 85.611 30.887 39.505 56.233 70.783 102.315 154.472 179.319 165.223 116.308 61.046 24.956 8.649 3.150 4.553 17.298 70.362 250.460 644.232 1041.405 1134.559 2173.751 5496.609 6555.138 3199.853 1215.061 506.457 185.089 3019.314 266.291 119.656 367.589 1834.297 10199.976 114039.289 109094.172 102759.227 101078.812 100686.984 5382.105 368.681 50.778 11.010 7.314 11.631 21.940 44.465 71.817 84.307 68.643 43.504 24.447 12.224 5.962 4.642 12.155 49.573 235.519 1027.082 3637.409 6020.973 4902.797 8153.383 24984.090 31112.113 16068.487 10853.182 5615.337 1426.827 6347.660 401.270 143.773 850.305 7649.122 55360.055 131451.203 173335.594 110760.477 101305.602 53594.371 2414.239 196.176 26.364 5.623 3.180 5.342 11.521 23.050 35.026 40.513 33.404 24.910 19.448 14.493 10.216 10.577 32.595 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42739.820 103213.312 140297.953 102307.547 100128.320 36567.094 2265.419 230.257 204.248 277.561 177.821 96.984 156.203 709.144 4084.890 14491.277 17859.162 37158.094 19051.865 4031.303 627.729 97.237 30.985 70.812 238.399 623.122 946.706 844.001 508.510 248.036 78.859 24.850 25.178 131.830 1777.335 26689.553 64666.270 37237.312 17601.424 3942.414 4077.608 100727.625 105052.906 200029.188 106559.328 100170.711 71227.258 3484.568 242.759 45.299 35.480 30.180 26.708 42.534 131.116 429.925 977.302 100855.117 100976.031 100555.922 44153.453 2828.793 254.820 38.932 28.546 71.647 149.727 210.629 173.332 97.524 46.000 30.243 38.184 72.973 321.462 5853.924 121056.898 200125.422 132034.250 102152.695 46707.379 39257.754 53448.723 102675.445 132827.969 102531.789 100095.156 23890.182 1741.092 154.152 21.274 7.904 6.609 6.726 10.384 23.798 52.023 93.699 100433.492 100496.406 100364.172 100206.133 8292.126 500.979 55.838 14.930 18.939 31.368 39.905 35.306 23.900 26.579 64.714 163.779 275.654 547.271 5207.957 116057.500 200514.891 109897.156 104467.867 182949.156 103173.117 15771.047 5525.886 5508.384 11977.317 10666.972 2914.587 416.325 59.605 9.252 2.779 2.260 2.837 3.660 5.364 8.365 12.148 100259.867 100699.008 101558.453 101637.070 10499.278 680.398 82.930 14.362 6.114 6.974 8.058 8.201 12.615 45.381 204.181 626.079 1066.435 1131.372 3475.364 46447.867 104026.828 101386.531 101842.969 77517.125 44806.359 4774.827 444.891 421.119 732.139 661.357 287.399 76.675 16.090 3.950 3.568 7.100 12.124 14.480 11.314 7.109 4.026 100865.305 108007.172 140771.859 126882.375 14497.213 1542.836 176.644 23.196 5.517 3.532 3.330 4.318 13.832 72.843 389.166 1490.091 2552.725 1983.304 2584.136 10217.140 76609.180 100950.891 83292.844 9754.762 1934.732 431.934 73.230 48.164 61.437 59.334 33.141 12.639 4.519 5.448 16.303 49.913 108.531 143.168 99.098 47.265 20.092 43614.664 190572.500 140141.703 107358.867 100986.508 6731.605 406.948 43.082 11.248 7.382 5.598 5.227 14.006 72.687 388.442 1369.520 2323.705 1827.397 1670.655 2788.221 4909.988 6707.993 3755.891 971.813 217.424 54.235 13.127 6.651 7.223 6.741 5.060 3.861 5.848 19.224 93.713 423.387 1362.417 2078.252 1133.106 479.971 230.807 9897.979 103539.516 109272.758 112950.867 102152.211 14500.254 635.423 69.979 31.084 24.110 15.614 8.911 10.943 41.353 175.800 572.538 873.703 712.513 636.267 805.692 788.188 599.194 336.845 124.436 37.479 10.073 2.635 1.022 1.426 2.983 6.394 12.025 22.918 74.213 457.253 3860.534 26589.990 50913.742 18836.549 9645.152 6022.941 4809.531 102719.617 157036.516 200073.594 109552.062 7638.281 472.440 119.805 116.432 90.131 48.482 19.010 9.640 16.871 53.093 135.630 201.381 178.439 165.401 183.049 163.927 106.123 54.721 23.147 8.118 2.283 0.506 0.820 3.861 13.255 37.263 79.575 134.584 277.081 1685.084 24516.781 100691.086 100798.875 116191.219 111778.297 100721.117 1112.686 11128.140 77817.109 106000.758 18861.154 1735.438 283.360 318.086 429.899 323.670 136.210 41.314 12.153 7.469 13.448 26.732 36.646 37.333 37.352 38.336 33.239 23.405 12.630 5.553 1.950 0.422 0.449 3.234 17.349 78.064 295.774 787.787 1309.671 1685.330 5761.675 56228.504 112830.930 105868.555 125242.727 121705.875 101015.328 353.267 958.752 3227.906 4044.792 1373.661 315.163 273.948 723.493 1134.442 770.818 279.196 71.277 16.561 7.377 8.293 11.053 11.964 11.737 11.550 11.313 10.292 7.597 4.496 1.986 0.510 0.106 1.499 10.381 62.329 412.923 2789.302 14045.663 27325.219 21073.314 58400.047 118080.617 200133.750 200270.406 112232.445 37330.344 19046.334 511.622 163.631 208.565 229.265 132.477 112.012 303.728 844.639 1331.594 969.330 319.546 75.633 22.432 20.457 33.375 39.793 33.375 24.779 21.443 19.297 17.218 13.413 7.928 3.231 0.857 0.555 3.851 25.586 193.104 2048.278 29699.941 100120.984 100989.148 118500.953 144274.375 105087.312 112224.234 120046.961 57529.234 4517.917 1018.709 835.248 130.873 47.491 36.831 40.137 77.308 197.639 485.236 726.647 532.970 198.055 56.734 37.138 85.432 179.269 231.375 172.829 121.721 105.194 85.142 65.770 48.055 25.895 9.854 2.945 1.679 7.458 47.566 399.565 5945.094 100267.469 100391.172 101391.867 127029.766 200122.781 109432.094 102323.719 104870.148 88314.211 6814.806 1362.838 842.665 153.735 65.147 40.064 35.668 61.310 111.341 181.123 231.777 168.014 73.457 37.294 83.038 337.351 918.816 1127.751 775.787 639.509 597.933 428.530 251.748 151.594 72.154 24.760 6.659 3.358 13.196 80.503 605.662 7725.905 102380.992 103083.844 102383.531 113269.164 200198.031 111278.930 104488.305 118582.578 68802.703 21892.178 3991.446 658.545 226.616 132.318 70.446 38.541 45.821 61.897 69.766 65.430 44.166 26.268 32.642 154.987 778.660 2716.248 3718.025 2507.399 3134.359 3649.347 2009.960 765.379 316.249 130.393 39.862 10.024 5.334 21.366 139.924 1007.411 8357.143 81850.070 132727.781 113068.797 104774.406 122733.070 105376.469 106203.906 75934.641 86353.719 36572.195 6401.477 836.551 473.348 275.727 118.259 45.411 31.742 34.234 32.409 25.097 15.624 11.579 29.027 165.653 849.355 3009.607 4397.734 5053.590 13283.060 17053.223 7754.960 1758.121 464.389 148.207 41.849 11.001 6.590 29.397 223.904 1969.659 19216.053 106344.672 144003.219 166173.203 61753.527 10727.224 6265.212 8708.516 20959.945 36716.684 18594.289 3871.019 1469.011 877.062 500.279 184.831 59.378 29.016 24.976 22.457 16.843 10.076 7.357 19.023 97.948 438.614 1282.384 2331.935 5997.900 21456.877 31339.287 12946.472 2776.353 546.353 133.525 34.856 8.835 6.199 31.376 229.577 2220.260 24610.600 100642.867 102093.344 93896.180 11402.668 1971.241 970.045 1651.873 4023.956 6073.024 3630.398 1057.473 1582.013 900.767 543.791 233.036 90.307 42.962 31.049 28.040 20.365 11.619 6.306 9.759 38.495 142.379 409.755 1297.819 5987.848 25279.541 47367.637 27047.371 6112.377 969.376 167.115 32.785 7.437 4.791 22.080 154.362 1199.639 8985.218 48724.520 73578.320 27453.053 4448.030 987.756 484.765 619.361 901.824 958.456 637.052 246.613 913.629 624.425 665.971 528.058 259.014 104.357 52.930 37.894 25.679 14.089 6.457 5.269 15.073 57.926 271.902 1912.781 23889.307 104263.383 105582.039 103108.367 49561.738 3472.912 339.809 45.397 8.357 3.650 11.909 62.145 338.223 1625.901 5402.017 7064.237 3923.703 1429.234 611.654 341.132 332.754 355.906 271.807 162.874 84.218 485.779 1121.245 2933.641 3276.136 1510.318 426.133 117.858 48.307 25.923 13.393 5.839 3.490 8.841 45.523 326.657 4157.743 101370.453 103922.703 105358.477 103054.680 100883.688 9139.877 618.470 64.449 10.979 4.364 6.594 22.090 82.370 268.587 579.270 779.730 660.866 515.178 333.549 200.829 166.211 153.750 121.184 85.273 71.928 940.672 6566.814 31324.426 46550.117 15768.922 2482.932 372.760 72.079 23.851 10.830 4.711 2.735 6.651 38.961 321.739 4062.685 100991.156 102839.125 103907.531 102247.188 100696.398 9926.186 614.563 67.838 15.598 8.205 8.080 12.379 25.611 53.705 97.019 137.317 175.807 177.832 142.999 90.694 72.663 75.901 84.013 86.560 92.142 3170.366 46713.512 114303.477 122551.336 110810.969 12823.927 1012.160 127.897 26.170 8.738 3.968 2.245 4.587 25.318 178.248 1725.280 24888.693 101043.766 101405.430 100848.594 54113.480 3632.844 354.880 64.632 26.009 17.308 15.773 19.297 28.421 36.931 42.658 48.921 58.142 61.295 51.354 37.462 36.384 54.465 85.089 101.966 101.032 5232.256 111742.492 166172.750 200143.781 144078.141 25328.191 1734.668 181.558 29.309 8.225 3.522 1.871 2.663 12.310 68.537 449.041 2901.845 15583.245 36362.383 22490.160 5039.864 795.342 184.726 87.827 53.156 32.860 27.700 36.896 55.562 65.646 56.495 38.953 31.065 26.434 20.536 17.025 22.058 45.062 79.291 92.175 81.081 3853.944 51631.566 190732.875 200391.594 154146.797 16708.553 1489.907 176.745 28.864 7.625 3.023 1.415 1.230 4.515 21.349 94.866 365.406 1013.169 1683.377 1357.851 549.753 246.876 196.187 165.420 101.052 52.196 39.033 54.715 91.310 107.604 81.538 45.656 25.326 15.785 9.985 8.336 15.244 39.095 67.877 69.148 50.681 1637.014 10687.432 50761.227 79731.070 30724.289 5359.547 816.309 128.637 24.810 6.266 2.325 0.887 0.441 1.334 5.427 19.289 51.819 109.921 160.929 154.306 145.468 218.982 323.529 306.834 177.142 77.532 44.349 57.617 96.505 113.655 84.660 44.481 20.426 9.845 5.054 4.004 9.075 26.745 48.922 44.380 27.472 384.816 90.614 21.625 10.793 17.268 36.570 49.353 43.253 23.241 8.455 4.738 9.840 29.108 87.187 315.546 1611.560 10538.936 108166.273 105169.516 105261.086 110083.117 41926.859 5196.720 1048.167 496.398 426.333 239.739 83.603 20.366 4.198 0.625 0.126 0.292 0.553 0.621 0.552 0.355 0.189 0.048 -0.071 -0.153 841.342 171.638 45.381 19.854 12.167 10.046 9.143 7.027 3.795 1.399 0.729 2.029 6.960 22.659 83.537 408.772 2837.979 28076.402 107283.594 181570.500 200081.922 110748.633 49634.988 4330.668 458.093 105.619 44.681 17.421 5.245 1.103 0.118 0.150 0.506 0.869 1.015 0.855 0.583 0.357 0.150 -0.015 -0.145 973.496 291.559 165.673 108.486 66.498 35.931 12.613 3.133 0.526 -0.241 -0.210 0.929 4.750 16.653 53.832 196.361 929.385 5805.524 52999.723 118723.891 108321.031 101780.695 100293.773 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54.406 81.496 84.541 94.276 125.178 166.644 168.359 115.668 52.630 17.474 5.040 1.133 0.371 0.750 1.991 4.726 9.183 20.986 94.421 796.136 10684.114 100052.227 100188.500 66384.695 29596.867 16504.936 7403.161 100335.500 100978.477 101224.039 100363.820 13013.616 621.731 59.402 21.521 14.668 8.351 3.718 2.108 3.788 10.251 20.448 28.746 30.195 32.929 36.828 36.969 31.238 20.269 10.168 3.784 0.923 0.044 0.440 2.829 9.987 26.506 56.643 96.807 288.402 3112.669 100347.352 100389.664 100985.594 156966.141 140753.391 101477.891 1521.810 17661.732 100523.078 100695.469 26758.445 2284.236 221.733 56.881 47.372 37.503 19.652 7.848 3.136 2.812 4.921 7.741 10.004 10.170 10.815 11.432 10.672 8.459 5.098 2.424 0.693 -0.052 0.157 2.331 12.335 51.353 187.372 484.107 749.641 1067.230 6255.525 103900.844 104573.711 103241.617 200545.062 179984.734 102084.227 283.028 1110.412 3020.089 3600.097 1412.796 288.855 77.412 68.512 84.073 68.542 33.080 12.708 6.708 9.446 15.360 17.583 15.799 12.051 11.060 11.651 12.070 10.276 6.345 2.734 0.636 0.019 1.061 7.675 43.373 257.744 1390.384 5851.992 10001.429 8223.467 17975.961 129942.641 181480.094 124783.008 110686.609 126925.820 78011.852 234.913 137.078 192.064 197.687 115.233 51.781 45.409 72.474 95.458 73.443 38.085 17.790 21.870 56.869 117.384 139.051 99.379 64.171 51.964 54.789 61.210 53.354 30.784 11.261 3.243 0.895 2.763 17.504 122.159 1036.145 10701.550 90548.953 100487.352 105879.930 106341.547 106982.359 140945.906 180038.016 39747.113 5012.723 1282.713 443.537 133.414 117.457 74.574 31.398 20.818 30.852 52.336 63.522 52.089 29.616 26.750 97.276 418.735 1159.336 1507.925 882.682 421.426 344.560 320.705 378.340 330.277 156.729 46.590 11.132 2.755 5.178 30.444 239.628 2604.635 48691.465 100138.586 100680.977 108247.219 173405.016 104306.812 101839.984 102506.383 21911.088 2014.032 381.135 708.675 463.872 647.871 319.685 69.143 20.849 21.026 28.784 31.598 25.926 21.046 54.626 361.353 2675.638 13004.044 17736.088 7423.699 3197.779 3062.507 2236.720 1942.340 1568.912 627.553 144.550 26.488 5.739 7.935 43.211 296.527 3182.850 59951.797 100483.828 100703.172 104645.070 159659.094 104682.227 100840.781 101347.133 10779.157 1996.541 510.332 1457.759 1579.003 1917.632 784.364 139.631 29.791 19.556 20.366 18.744 14.709 18.072 91.561 905.964 10664.363 80010.570 100958.992 39716.645 32622.658 44517.113 18207.928 6590.457 4186.101 1408.088 275.397 44.266 8.351 10.763 56.340 314.750 2276.013 21994.699 102218.055 101347.633 101498.109 37297.805 29285.148 36860.547 13464.594 4611.569 2019.568 623.138 5533.752 5306.980 3348.267 965.814 189.260 47.036 33.186 32.778 26.229 17.318 18.828 97.604 983.139 11777.946 100297.211 103028.156 76388.875 103621.430 100702.828 101507.594 15222.309 4526.269 1357.940 264.460 42.818 8.952 13.250 67.287 376.432 2048.237 7929.520 20341.057 32968.938 17850.139 4803.762 2599.654 2545.141 2168.423 1939.455 1184.006 428.716 16479.234 17787.768 8209.038 1543.287 268.713 84.933 77.078 84.396 65.062 35.672 21.227 60.729 491.242 3847.016 19813.949 34098.891 83349.773 102504.133 102175.656 102053.648 22050.654 2679.136 649.204 145.762 28.209 6.919 12.468 68.510 376.400 1831.709 6179.438 8561.586 5478.425 2212.647 747.723 389.308 415.365 571.651 615.964 442.312 192.161 17529.742 17802.164 8192.690 1600.604 356.945 163.074 172.503 194.454 146.939 70.866 27.725 29.789 131.765 653.978 2232.890 5707.252 37408.570 120621.742 153970.797 132876.453 17277.404 2016.867 335.062 70.760 14.734 4.167 8.979 46.503 229.699 974.316 2836.780 3661.880 2059.935 709.125 241.699 136.400 140.238 173.596 180.791 136.697 95.758 6624.550 5604.201 3008.350 1224.073 558.165 308.025 276.359 291.778 215.764 95.354 33.165 16.318 35.019 124.617 498.222 3098.083 38250.105 122478.047 132916.125 112948.977 92774.648 4917.143 433.839 58.990 10.148 2.502 4.637 20.771 89.175 298.915 684.350 866.115 570.541 270.300 131.095 95.880 99.163 107.899 106.713 106.693 143.016 1549.037 1545.359 2097.163 2202.894 1439.360 623.668 331.260 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100018.047 100233.062 18077.949 28021.973 12345.277 938.876 56.382 4.294 0.417 -0.002 0.117 1.405 12.196 93.383 414.239 622.272 275.263 595.536 4533.486 6534.155 1174.915 130.382 28.577 6.195 0.732 -0.403 -0.521 -0.055 -0.051 -0.050 -0.052 -0.056 -0.066 -0.068 -0.047 0.054 0.488 3.168 25.121 366.961 14097.455 100037.023 100218.180 13095.182 21286.850 10848.169 852.122 55.087 5.241 0.594 0.043 0.243 2.836 33.868 413.934 3570.143 6539.360 1615.130 6662.946 100010.969 100003.531 21036.625 520.565 33.766 4.917 0.464 -0.459 -0.566 -0.048 -0.046 -0.048 -0.052 -0.059 -0.066 -0.057 0.009 0.239 1.268 7.410 50.981 297.036 1500.600 8553.923 7496.580 1451.607 1881.890 1212.133 240.099 38.883 6.725 0.972 0.107 0.292 3.268 39.904 558.780 5773.530 12341.379 2502.844 12505.312 100012.383 100001.984 56885.703 763.768 31.683 2.891 0.186 -0.364 -0.570 -0.051 -0.048 -0.047 -0.049 -0.058 -0.064 -0.048 0.065 0.447 2.078 14.258 124.500 858.229 1872.124 839.184 297.272 132.751 173.892 251.867 199.490 65.379 11.207 1.594 0.177 0.190 2.143 20.970 192.381 1291.953 2015.201 729.915 2591.151 49099.375 89483.133 7395.729 281.093 17.087 1.416 0.020 -0.234 -0.355 -0.041 -0.011 0.021 0.036 0.011 -0.024 -0.034 0.068 0.450 2.086 14.287 124.765 857.486 1856.992 831.464 210.274 90.233 142.373 272.866 245.267 74.706 13.639 1.780 0.170 0.062 0.747 5.406 31.269 111.701 148.305 86.987 206.508 939.100 1291.576 340.215 43.382 4.714 0.475 -0.063 -0.156 -0.200 0.109 0.365 0.785 0.975 0.763 0.359 0.086 0.045 0.258 1.299 7.573 52.146 304.929 1418.231 4202.862 2627.180 809.623 1225.810 655.624 179.502 46.623 8.344 1.245 0.100 -0.027 0.137 0.988 3.772 9.098 11.812 9.747 16.314 37.157 43.334 19.319 4.983 0.900 0.053 -0.102 -0.141 -0.157 1.139 3.768 9.664 14.539 10.605 4.067 0.926 0.157 0.101 0.568 3.695 31.238 483.909 14101.400 100047.414 77176.031 8602.573 24231.508 7419.509 523.614 39.672 4.781 0.636 0.011 -0.063 -0.025 0.118 0.423 0.827 0.962 0.915 1.316 2.336 2.479 1.503 0.511 0.102 -0.009 -0.062 -0.103 -0.125 7.147 35.744 163.825 342.033 211.657 47.196 6.725 0.801 0.083 0.242 2.424 30.209 688.548 31897.420 100036.578 100686.438 20583.672 100147.430 21038.293 846.605 44.787 3.768 0.337 -0.041 -0.059 -0.010 0.058 0.086 -0.022 -0.214 -0.350 -0.369 -0.297 -0.197 -0.085 0.102 0.324 0.440 0.273 0.065 -0.047 34.795 334.125 5129.897 24129.207 8388.483 618.847 36.788 3.038 0.246 0.103 1.368 15.527 232.428 4530.608 31911.955 16335.091 4728.683 14120.184 4533.402 340.906 24.741 2.188 0.161 -0.058 -0.029 0.085 0.238 0.239 -0.064 -0.348 -0.487 -0.535 -0.527 -0.433 -0.007 1.336 3.366 4.277 2.606 0.962 0.216 -0.043 -0.029 -0.015 -0.009 -0.016 -0.026 -0.034 -0.034 -0.029 -0.022 -0.014 -0.007 -0.001 0.002 0.004 0.005 0.004 0.003 0.000 -0.004 -0.009 -0.014 -0.014 0.004 0.120 0.673 3.018 11.588 29.144 35.352 115.608 344.799 30.299 1.187 0.010 -0.030 -0.025 -0.019 -0.011 -0.007 -0.004 0.002 0.105 0.245 0.309 0.232 0.098 0.011 -0.019 -0.023 -0.018 -0.014 -0.008 -0.002 0.002 0.004 0.005 0.005 0.004 0.002 -0.002 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58960.152 100245.445 47428.191 3160.907 897.507 223.717 62.853 74.328 383.839 2356.355 12906.523 32211.299 27042.326 15913.384 13114.816 5858.374 1440.944 356.869 128.004 52.862 21.344 8.766 4.702 3.690 3.423 4.552 10.712 29.209 71.443 142.345 232.466 367.191 1077.361 5184.428 18248.980 26234.805 11805.632 2444.023 677.411 2852.116 59101.184 100603.234 100430.547 100178.797 46800.594 5955.557 773.279 143.063 74.054 278.815 1612.705 7080.609 15341.591 13148.459 4755.194 1646.971 726.936 395.226 292.327 200.760 105.101 39.829 14.407 6.863 4.959 4.150 4.343 8.048 22.004 62.122 163.530 337.884 660.344 2369.320 15550.475 76149.016 101092.203 39101.480 6565.074 1220.201 4283.700 100461.820 100566.906 100405.086 100180.352 101284.695 32247.223 2144.618 245.945 65.432 137.287 563.118 1870.635 3453.235 3010.290 1337.640 483.794 312.702 472.114 689.754 571.624 267.629 84.151 23.989 8.945 5.484 4.257 3.867 6.147 17.244 58.536 170.781 405.698 793.388 2660.773 18345.619 91418.289 120043.203 60105.867 13043.806 2218.761 2441.884 38616.402 100322.828 100233.297 100116.938 101195.781 76244.938 3191.389 312.791 55.301 51.189 149.079 358.097 575.324 521.882 312.001 201.649 402.617 1356.181 2693.169 2270.382 889.860 205.196 41.516 11.503 5.901 4.491 3.803 4.983 13.051 43.704 131.107 317.976 669.205 2439.267 18575.426 124542.359 135380.328 114382.750 102902.195 8892.546 1411.794 4874.549 31282.867 58723.098 25476.250 100599.156 42205.824 2307.358 231.930 38.751 18.253 33.137 67.767 99.545 98.175 85.394 149.767 664.772 3091.158 8071.886 6724.011 2028.297 358.340 61.165 15.765 9.887 9.191 7.913 6.863 9.469 24.590 67.999 165.812 485.536 3320.271 63894.570 105314.000 106622.234 103670.422 101352.188 42338.047 2275.158 737.202 1650.096 2256.203 1465.565 92741.391 9169.656 899.558 122.350 21.772 7.255 8.863 15.472 22.319 26.886 37.585 119.535 637.167 3057.126 8031.802 6693.719 2014.171 355.910 65.944 28.412 31.974 38.716 36.925 24.065 14.032 14.676 29.799 82.614 375.215 4295.818 101118.047 103006.172 104213.016 104832.727 105669.844 71555.055 3659.968 463.986 287.098 644.941 2261.213 6010.945 1229.140 228.490 43.435 9.923 4.738 7.320 13.309 20.358 24.966 31.855 76.243 332.839 1244.680 2799.246 2371.488 853.124 206.296 70.734 81.083 158.672 232.172 214.703 123.243 49.496 18.953 15.850 41.923 242.830 2476.768 46661.508 101987.477 108170.594 145726.125 200307.516 76524.375 8451.944 997.346 615.517 6031.488 103180.203 496.010 171.843 49.732 13.937 6.309 10.953 27.287 55.941 87.437 100.509 85.952 71.644 119.548 292.032 509.797 491.650 265.590 160.388 144.518 314.767 868.155 1616.070 1494.799 686.095 211.477 51.912 15.456 21.988 109.568 802.534 7375.490 70560.695 133592.156 200539.750 156822.047 106520.531 31288.859 2548.527 1826.885 37805.473 127263.820 58.261 27.425 10.906 6.338 13.563 46.989 143.673 344.295 570.077 615.929 430.097 221.673 106.034 85.161 122.320 233.748 543.031 761.570 566.069 1201.237 4413.726 9897.189 9067.600 3418.685 734.073 129.593 25.028 12.129 39.886 204.227 1158.538 6606.524 54613.617 112501.250 115141.547 118988.172 50077.324 5433.224 3753.072 35561.387 200317.203 8.274 4.677 3.729 9.912 44.942 223.190 1002.413 3257.703 5961.619 5141.006 2609.973 928.213 275.736 105.142 167.017 738.347 3044.483 4825.468 2655.469 3276.496 14491.820 38336.230 34703.590 9884.536 1611.096 242.189 37.774 9.386 14.338 61.172 302.759 1995.847 19236.604 142404.359 200343.906 200333.344 114918.414 24178.465 7906.690 19622.061 109495.477 1.470 1.427 4.791 24.808 144.857 1093.586 9254.429 62676.391 102760.961 97728.391 19538.477 3760.852 741.452 230.507 540.045 3532.038 18878.893 40553.414 21505.359 11210.421 23089.562 49311.719 42707.543 11889.584 1775.627 271.898 44.421 9.426 6.887 26.417 153.950 1174.741 15069.027 110609.797 120395.734 110935.992 104139.891 106391.086 16071.253 10374.010 20418.639 1.141 2.316 10.976 60.376 413.712 4483.404 83990.141 101451.852 104942.875 110329.641 108643.547 12247.424 1440.548 464.643 1668.459 20691.496 100993.688 103223.414 118694.219 118640.906 108742.633 58712.188 21391.367 6028.902 1214.298 247.591 56.240 13.322 5.665 17.328 114.136 1115.300 20150.721 100850.641 101280.117 101104.461 101893.312 105179.977 16814.496 6317.789 3385.827 2.413 5.628 27.151 156.838 979.544 10410.874 102352.609 102689.992 104506.570 108450.094 107042.805 24567.975 1940.825 868.427 3558.970 51277.887 101655.164 109496.852 200256.234 161878.750 104715.531 104368.422 36936.332 6342.400 1985.932 548.254 130.638 31.421 8.534 12.383 75.439 696.455 10762.115 100092.242 100145.953 100269.680 100773.812 102021.516 7637.800 2335.394 899.152 4.870 13.136 77.299 567.116 4588.297 32361.867 161551.828 133727.156 107413.234 103683.195 102839.891 19414.336 1701.276 2077.564 6923.581 34934.809 105310.414 116504.023 200341.500 133595.328 104689.273 117260.422 130693.500 79190.438 22411.738 3399.351 508.422 87.093 17.281 9.398 39.302 272.428 2509.165 23833.045 100030.539 100077.734 100217.531 13235.701 1930.401 627.376 249.376 9.538 24.950 189.429 2035.855 37115.273 103278.719 142184.688 200380.406 161883.812 103861.445 93475.039 5987.583 1339.076 4220.680 15943.030 29236.473 49157.922 97111.086 141138.234 107397.672 115996.055 200288.656 135077.359 103242.141 101186.070 24373.158 1773.466 202.374 33.207 9.382 15.713 80.207 426.311 1998.172 6480.812 9061.127 5120.852 1478.155 387.484 142.872 64.570 25.983 38.795 330.098 4925.020 103684.008 106386.555 106302.133 122335.797 146368.922 36228.539 7609.474 1286.210 946.504 4324.795 16186.216 25921.803 16414.885 9789.915 24910.861 103197.195 156232.797 156286.734 107977.281 103058.258 102681.891 93935.953 3818.305 353.883 54.350 12.087 7.211 19.499 71.576 210.891 457.493 562.678 412.138 185.168 75.972 37.345 25.921 90.146 49.118 415.993 7210.290 184264.188 200635.531 119729.164 102602.062 102309.680 7779.037 1042.062 330.014 645.983 3325.925 12676.320 22488.547 12984.101 4018.481 3107.300 8482.836 63779.789 104301.781 104924.641 116419.781 123802.719 108440.820 5279.734 489.463 76.389 16.484 5.692 6.571 14.389 31.704 51.823 62.998 52.218 35.627 23.302 21.215 38.303 247.633 50.266 339.217 7475.999 118619.758 200448.125 141943.141 101639.305 30414.885 2307.600 291.803 148.943 650.352 5167.658 35737.902 92705.727 43641.816 6624.863 1150.411 1732.729 17338.074 101972.703 121080.016 200298.438 200294.156 91654.203 7788.121 693.491 95.729 19.893 7.282 6.248 8.769 12.886 17.552 22.670 26.353 25.713 23.778 32.290 90.382 265.572 41.707 149.619 1771.966 20569.904 50297.191 24834.787 11132.945 2610.533 466.378 93.766 95.211 618.605 6209.238 52848.320 100257.938 65550.641 8129.169 910.890 517.811 2791.714 20573.605 106677.742 183646.859 123905.164 103479.633 10143.653 817.037 94.754 21.084 11.088 13.151 18.763 24.176 28.314 37.181 47.269 48.593 43.102 53.491 162.360 145.849 46.121 86.135 292.154 1010.724 1746.992 1341.665 766.053 307.828 88.936 31.059 51.511 333.086 2586.740 15535.070 38366.359 18895.379 3712.500 730.589 483.701 651.285 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53353.703 12933.667 3356.375 624.964 118.361 37.717 42.832 64.692 67.438 50.396 24.647 10.508 6.645 9.790 15.598 19.343 16.733 10.426 5.459 3.624 5.483 12.370 25.121 39.977 54.061 97.385 271.938 663.070 1030.378 881.700 566.577 392.497 309.823 357.947 461.617 445.636 297.934 141.906 104077.078 100727.953 93525.281 9614.542 1794.476 537.968 155.295 61.190 83.517 195.033 379.295 428.801 271.667 114.858 36.392 15.756 19.240 34.109 42.492 33.598 18.279 8.702 8.477 23.628 75.053 196.927 328.764 334.099 208.182 134.208 151.065 186.502 167.876 112.142 74.240 60.835 67.770 88.366 96.573 80.913 52.890 14579.561 14101.349 5674.068 1374.191 349.623 118.307 68.443 106.527 301.464 894.754 2032.149 2520.487 1388.455 429.764 111.532 31.929 31.841 56.356 70.964 55.353 29.215 14.434 24.689 107.440 519.190 1995.189 4318.114 4320.345 1859.704 502.377 130.217 58.281 41.886 32.660 27.117 27.725 35.878 50.458 62.976 67.426 67.407 939.584 886.716 526.863 201.235 80.924 69.055 165.495 461.230 1155.224 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200355.219 112723.234 119221.656 200197.625 127012.930 117238.992 200383.625 123292.273 104506.844 106615.906 108072.883 1720.453 487.340 104.461 36.920 100.038 722.521 6290.539 45516.496 156006.562 192574.266 118182.148 102364.180 68618.953 4382.640 390.269 50.937 9.939 4.997 6.350 9.217 11.251 14.036 28.631 124.791 865.206 12382.753 101444.539 101503.266 101514.945 107518.234 200268.328 120551.164 109128.844 200241.766 129197.195 107550.602 192880.469 110226.289 102517.883 103117.992 70785.203 2704.634 685.806 141.042 35.421 43.810 198.815 1052.283 5618.762 40533.328 105073.891 101861.711 100437.992 41925.043 3176.238 316.656 46.331 17.772 22.416 36.126 52.883 58.256 51.575 45.017 81.148 502.625 6579.530 100246.617 100540.414 101130.141 103931.125 131893.062 111195.828 102654.234 105623.594 60855.699 57480.340 21745.246 43837.656 76235.047 35314.781 7081.008 2004.741 566.946 123.886 32.202 20.465 58.681 250.158 1252.884 8095.465 42228.605 92753.266 46139.426 8333.823 1125.442 172.301 58.646 68.977 127.660 251.983 371.847 368.779 257.507 143.250 96.249 235.974 1906.237 20021.031 100538.789 101127.516 101754.656 33222.598 17165.240 19375.311 10060.349 4631.834 3010.650 1927.611 2347.869 3078.875 1999.237 754.028 801.569 277.373 83.981 27.466 12.977 19.669 67.787 275.709 1163.035 3734.531 5994.715 3702.837 1207.687 298.435 144.091 250.890 440.924 816.470 2119.277 3816.601 3158.917 1526.897 569.644 221.039 142.659 400.908 1960.788 7368.573 13412.933 9077.747 3265.813 2175.682 2614.714 2524.188 2310.230 1634.914 654.198 314.025 260.951 195.945 101.386 226.946 117.476 54.950 24.744 11.499 9.711 22.898 67.986 192.979 386.861 519.879 397.648 193.442 171.321 564.107 2081.691 3830.834 5707.185 22442.768 56420.816 42674.352 11189.042 2659.981 792.234 247.281 138.253 269.225 610.754 899.346 821.660 567.036 765.569 1944.224 7419.979 42533.805 45137.816 5417.426 460.587 85.789 38.808 29.149 74.552 59.058 40.505 22.288 11.546 12.100 30.073 85.220 202.707 318.826 297.740 192.155 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26041.129 70267.766 85628.469 28796.729 5566.042 1041.763 242.190 2068.924 11884.589 41694.012 10042.016 760.029 70.616 28.968 30.270 29.100 25.858 38.411 186.765 2014.251 25437.492 100116.586 100640.938 94263.211 17558.629 15781.326 17114.221 48913.516 42846.562 10632.364 1346.047 152.438 21.449 8.327 29.417 166.538 1163.128 9935.756 68425.547 100274.234 84989.555 21095.799 30348.623 34986.211 13100.892 2653.430 566.284 164.378 9723.504 71266.625 104435.344 48497.965 1805.882 139.736 65.909 66.696 58.706 41.747 56.188 361.904 6117.499 100056.000 100402.508 103694.312 141870.969 128420.008 104663.234 142676.891 113928.977 101290.383 38465.773 3057.308 282.930 32.571 10.611 30.594 151.043 817.978 4590.495 22064.277 46366.203 26671.047 8006.865 6027.295 5749.239 2956.791 1040.968 367.009 138.767 87002.055 119428.141 128024.492 23112.178 1604.132 244.705 198.039 229.151 180.977 98.244 75.596 391.085 6696.539 100101.078 100973.578 115212.023 200088.969 134929.891 104640.227 134780.984 183646.391 104016.656 34850.418 2828.318 266.428 31.229 10.877 31.251 124.563 491.305 1634.104 4289.367 6396.634 4275.344 1702.417 1030.107 893.920 653.746 394.093 222.402 104.186 138294.734 103272.633 102815.938 23691.303 1855.915 560.231 801.301 998.827 752.973 305.942 117.346 241.328 2590.006 42679.355 101309.453 126221.039 200421.844 110896.773 103536.836 109460.438 131718.562 37270.195 8444.063 1107.038 139.505 20.439 8.967 27.114 105.666 334.135 768.796 1176.746 1157.877 741.744 389.684 250.772 236.611 214.742 180.563 128.098 94.809 150938.344 102616.062 101357.453 23984.658 2764.360 1443.901 2662.052 3732.742 2340.325 796.698 203.862 116.842 559.506 3707.804 16475.781 37381.266 111179.664 116585.266 131908.125 122835.969 76365.898 6815.557 1402.623 299.557 53.551 10.301 5.868 19.062 68.391 191.046 395.990 516.660 416.751 260.542 185.006 194.080 237.995 222.034 178.609 153.799 227.778 101464.266 102681.125 60214.988 15319.554 6596.669 3248.520 4708.580 7116.702 4346.162 1302.025 286.590 81.608 109.300 397.705 1388.548 5990.567 55835.281 200216.109 200119.891 192713.281 61732.414 5333.189 626.796 108.937 22.014 4.732 3.115 9.896 33.150 85.219 165.135 226.225 249.961 244.307 270.282 406.813 563.633 547.036 481.815 535.867 975.700 9359.786 12799.004 18898.574 27129.799 17004.461 5325.716 4182.229 5212.522 3456.072 1071.913 266.142 69.534 40.333 99.038 518.639 4926.226 95135.758 107708.234 109905.781 104733.344 101241.734 10991.766 792.666 92.181 14.595 2.940 1.585 4.554 14.333 38.575 94.875 216.023 441.833 563.934 578.755 759.937 1097.355 1378.682 2313.241 3058.872 3708.548 2575.327 10892.153 45142.039 75364.922 37454.918 8634.792 2562.230 2074.992 1360.862 517.323 172.450 59.821 28.725 57.344 384.058 4420.415 92836.266 100561.133 100642.141 100409.984 100176.594 10776.588 748.187 81.956 13.280 3.627 2.015 2.936 8.410 28.697 107.065 361.467 951.854 1316.205 971.240 916.960 1376.596 3428.762 11953.678 18953.482 12245.207 6543.784 94610.211 106166.141 110164.039 106553.602 44029.004 3445.067 764.904 411.516 215.114 109.518 49.765 23.157 36.270 219.737 2017.767 23865.721 100077.094 100087.734 100068.102 56035.141 4334.678 408.052 58.826 15.920 8.766 5.692 4.345 7.815 27.912 124.415 509.296 1308.446 1711.754 1130.495 725.316 1304.998 6209.694 30510.102 55806.758 24752.914 18481.777 101214.883 103475.820 104708.844 102890.906 101097.609 7995.674 652.832 175.112 103.482 68.257 35.184 17.172 19.074 83.389 525.471 3418.950 16613.533 38032.273 23836.035 5975.659 911.166 160.471 47.260 33.179 27.655 17.987 10.141 9.140 25.389 130.971 735.528 2614.939 2782.743 969.509 457.009 970.885 6318.461 29330.359 40663.840 16615.529 21979.369 100953.297 103295.680 107137.109 106740.750 102757.148 9656.570 652.780 111.533 52.480 35.525 20.132 9.641 8.096 25.834 108.728 428.493 1199.790 2001.508 1491.476 645.688 181.166 74.482 76.023 93.059 80.482 48.540 23.012 12.591 22.125 121.237 1054.497 5035.516 4574.461 981.395 266.910 1052.400 17762.930 105232.492 62017.488 7025.992 9310.992 102077.102 121309.867 200589.625 200373.859 110197.164 7343.136 649.401 90.386 26.835 15.330 8.950 4.454 3.096 6.652 22.294 60.395 129.556 176.399 149.611 91.388 60.880 85.941 153.359 222.995 194.212 113.136 46.906 17.971 15.986 67.388 464.266 1834.168 1666.023 416.634 131.548 885.064 21408.012 100728.914 73636.578 3767.981 16606.805 1493.008 165.726 60.288 166.705 499.002 840.691 670.074 262.478 70.925 19.246 14.915 37.287 119.803 557.693 3554.622 17175.088 31459.355 18998.547 8676.245 6903.739 4395.589 1766.251 446.416 108.323 34.857 15.165 6.193 2.083 0.264 -0.306 -0.444 -0.449 -0.413 -0.385 -0.360 -0.340 -0.324 -0.309 -0.292 -0.273 68367.094 3446.075 306.246 46.828 29.758 49.618 65.423 57.239 30.820 11.412 4.189 4.590 12.985 40.954 132.867 436.085 1190.393 2402.110 5539.745 22040.906 63024.973 56398.246 14013.326 2024.204 298.456 48.694 10.540 2.956 0.643 -0.180 -0.436 -0.472 -0.449 -0.415 -0.388 -0.367 -0.354 -0.348 -0.333 -0.321 -0.308 84071.016 4195.054 380.679 63.384 20.629 12.241 9.222 6.626 3.739 1.477 1.397 5.597 23.318 84.153 226.722 429.079 673.751 1777.496 12574.108 100771.781 100451.555 100176.258 92607.711 7045.590 641.115 77.153 11.941 2.103 0.084 -0.391 -0.496 -0.491 -0.463 -0.428 -0.399 -0.374 -0.365 -0.364 -0.362 -0.356 -0.338 30234.902 3003.328 473.546 125.578 52.702 24.902 9.245 2.535 0.393 0.228 2.887 18.088 97.500 517.070 2013.117 4028.937 4452.322 5968.695 24503.818 102476.812 100820.992 100197.070 100047.727 10731.310 902.143 95.739 12.991 1.830 -0.079 -0.465 -0.531 -0.517 -0.474 -0.407 -0.319 -0.245 -0.217 -0.239 -0.291 -0.331 -0.353 33704.285 5870.728 1036.943 312.777 158.011 80.493 25.065 5.215 0.588 0.720 7.347 53.533 420.493 3796.410 27672.654 96289.055 72519.461 63377.988 87574.188 128838.828 105109.383 100650.867 75610.977 6489.545 597.424 75.608 10.901 1.406 -0.195 -0.507 -0.552 -0.502 -0.363 -0.068 0.398 0.889 1.154 0.892 0.444 0.044 -0.199 114630.492 15605.708 2427.499 667.484 311.312 155.271 46.687 9.483 1.464 1.775 13.772 114.771 1249.732 20441.707 100712.406 105868.273 175777.453 200445.203 108400.383 115615.711 72233.773 43835.480 10919.538 1746.152 257.305 38.544 6.414 0.781 -0.317 -0.538 -0.535 -0.332 0.320 2.000 5.513 9.470 11.439 9.276 5.186 2.271 0.720 183938.531 56534.652 6034.845 1089.351 363.792 163.230 54.870 14.508 3.644 3.237 20.631 188.637 2244.403 51169.500 102169.484 109522.320 200158.078 200200.812 111109.656 102259.836 59241.043 6089.730 1558.421 382.574 80.227 15.782 2.894 0.191 -0.430 -0.542 -0.391 0.383 3.526 14.132 41.957 89.735 117.106 86.095 40.234 15.139 5.331 120445.375 104417.672 14272.744 1665.297 577.574 322.345 149.638 50.647 13.345 6.769 28.003 291.998 4861.855 65982.672 155121.750 111440.734 192949.953 200325.656 106654.672 100919.953 31907.076 2477.109 372.038 88.918 23.239 5.453 1.003 -0.164 -0.456 -0.453 0.024 2.723 16.853 89.293 400.171 1145.983 1709.490 1072.553 343.437 89.867 27.851 107867.297 111651.938 24142.104 5450.434 4679.943 4068.187 1596.865 329.655 63.546 20.593 38.391 428.681 13139.231 104810.297 140795.312 123012.867 115984.930 92932.273 102570.719 42702.152 6759.619 879.143 143.135 29.679 7.429 1.824 0.239 -0.210 -0.358 -0.265 0.949 8.779 64.861 535.375 4679.340 28143.648 58679.445 23103.891 3482.465 539.894 143.697 200441.141 184002.469 109130.914 66774.086 103771.680 100415.562 25469.309 2381.388 265.886 98.226 81.328 292.634 5583.060 98018.742 102550.219 14374.880 6336.269 6778.748 7820.210 4182.774 1240.774 264.948 55.309 12.067 2.867 0.639 0.098 -0.070 -0.170 0.005 2.208 19.114 185.481 2570.044 58643.605 100095.648 100400.102 101200.070 36698.027 3577.550 943.801 131927.453 109178.844 115526.734 200234.156 118186.297 101045.219 100111.039 12857.557 933.342 628.345 438.765 274.432 689.656 3232.355 3698.919 1153.355 711.995 918.357 1066.785 711.742 290.928 83.587 21.033 4.948 1.137 0.345 0.244 0.198 0.093 0.295 3.168 27.646 324.064 6112.167 100071.773 100456.742 103158.695 118167.250 146127.719 38334.945 8809.101 108264.789 103691.125 128721.492 200115.453 134592.125 101604.188 100154.445 25583.543 2075.962 2966.180 1835.736 852.300 628.697 397.251 238.497 137.463 126.251 177.120 215.814 161.210 76.698 25.991 7.437 1.811 0.438 0.316 0.455 0.514 0.405 0.553 3.249 26.559 283.875 5128.877 100187.492 101858.016 123838.617 200076.359 200338.609 104387.312 103383.938 200286.578 128025.328 116227.586 200229.469 121772.812 101203.078 100127.750 12975.921 1910.352 3443.634 2673.594 2268.771 1833.591 845.029 246.612 64.299 32.896 38.042 42.372 34.346 18.347 7.258 2.198 0.509 0.177 0.407 0.795 1.089 1.081 1.159 2.835 17.543 147.602 1739.261 25724.686 104000.391 200046.188 200233.641 118681.117 113813.977 155426.922 200328.672 200516.219 112366.180 90550.789 105141.039 100500.070 28198.232 2449.214 639.261 1127.219 1920.564 3928.069 8217.932 6213.593 1049.084 120.623 19.250 9.290 8.780 6.862 4.305 2.016 0.673 0.200 0.306 0.918 1.945 2.969 3.623 3.519 3.464 9.384 52.092 340.556 2487.991 13973.710 117159.172 108517.430 106892.984 176260.312 200195.359 111291.094 121624.344 31239.396 7093.714 5241.666 4442.625 1603.744 354.493 169.353 381.842 1285.150 8426.710 98677.516 73152.922 4970.909 257.918 21.207 4.001 3.021 3.726 3.912 2.956 1.769 1.061 1.359 3.002 5.941 9.607 11.836 11.250 7.968 6.857 17.816 79.947 391.868 2370.482 26874.062 101053.273 107684.297 200247.297 200398.422 168962.859 184587.438 35077.023 5011.725 936.897 354.392 155.728 59.524 51.106 142.033 628.289 8226.878 97772.250 84222.547 4898.274 243.323 18.443 4.725 9.838 22.720 28.039 19.690 9.427 4.973 4.737 9.563 18.182 27.263 34.026 30.062 18.538 9.453 8.608 24.413 105.310 580.069 3809.381 22183.645 59853.953 82588.227 111400.781 200330.062 118779.625 102054.781 28986.982 1951.614 217.611 43.021 15.719 17.549 45.438 178.743 1278.895 6203.186 5485.210 885.038 86.938 10.939 13.455 68.137 220.571 295.591 150.367 46.268 17.898 12.723 22.923 41.368 56.920 68.040 58.953 35.188 13.919 6.081 8.960 30.634 124.455 502.273 1558.838 3428.592 7535.119 20220.803 105716.930 102999.266 101433.977 93042.195 3822.984 303.994 40.400 8.802 6.355 13.070 36.835 126.694 293.817 262.003 86.318 18.068 7.461 40.447 343.042 2021.927 3149.050 960.676 179.129 52.451 25.634 35.543 59.793 73.530 83.679 71.259 42.104 16.006 5.225 3.529 9.188 29.177 88.902 212.495 437.854 862.955 2094.544 106501.273 109362.453 106055.914 77260.406 3768.016 321.217 44.697 7.792 2.695 3.450 7.123 14.123 22.264 19.419 9.538 3.980 8.409 70.864 809.735 6191.621 11360.050 2463.679 385.447 105.514 39.548 31.227 43.459 52.906 61.194 51.982 30.911 12.420 3.611 1.386 3.097 10.786 32.063 74.259 132.954 202.076 312.526 119229.273 131754.797 118265.266 22540.615 2106.386 269.450 43.173 7.864 1.521 0.681 1.059 1.723 2.128 1.967 1.495 2.106 7.852 53.043 473.475 3191.886 5129.310 1581.430 424.902 148.407 47.918 21.464 20.261 23.749 27.270 24.851 14.935 5.958 1.760 0.577 1.976 8.473 28.069 65.423 92.492 97.532 93.534 52180.426 76485.828 36225.395 7763.475 1404.835 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11.887 6.577 2.698 0.619 -0.185 -0.329 -0.136 0.446 1.628 4.149 12.512 59.651 407.311 3047.004 14087.123 25454.826 10779.873 2435.441 744.840 1293.842 10644.284 47359.551 58654.105 14086.144 1705.446 199.376 26.632 4.388 1.179 0.624 0.486 0.468 0.660 1.070 1.538 1.859 2.316 3.026 4.073 4.930 4.853 3.552 1.851 0.563 -0.190 -0.404 -0.162 0.851 3.213 8.390 16.804 35.043 142.840 1179.476 14122.041 100058.422 100130.477 91972.953 11460.390 3443.472 421.554 2189.099 6688.569 7318.891 2795.189 536.583 85.382 15.641 4.808 3.168 3.107 3.388 3.918 5.084 7.066 7.564 6.727 5.719 6.042 8.034 9.977 9.318 6.111 2.765 0.701 -0.167 -0.218 0.711 3.960 13.483 35.043 69.341 114.979 255.630 1727.497 25639.105 100238.484 100250.836 101124.891 17652.961 4781.094 135.491 318.682 681.677 729.359 376.437 111.892 30.105 10.861 8.049 8.484 10.098 12.633 18.976 34.108 57.236 65.256 50.308 33.868 34.011 55.007 78.981 71.437 42.655 17.069 4.816 0.900 0.399 2.539 11.429 42.825 138.278 297.882 445.239 557.190 1529.688 11415.730 82382.672 100574.586 53155.594 6808.953 1524.896 169.042 157.556 223.195 167.220 74.247 32.133 18.671 18.264 18.774 21.291 27.743 41.379 94.360 274.300 679.487 798.270 477.246 242.417 241.097 495.542 936.722 916.620 402.375 116.343 25.686 4.977 1.661 5.633 26.208 108.388 429.456 1127.017 1787.404 1490.894 1666.035 4133.573 9665.408 14095.611 6009.830 1354.729 331.697 643.536 2365.429 5530.370 2034.978 278.865 48.723 39.892 46.764 48.264 47.671 61.750 121.170 539.234 3334.572 14110.776 18961.838 7675.928 2081.616 1910.370 6158.384 19055.930 18902.557 5592.524 841.188 108.742 16.190 3.840 8.846 41.924 200.877 846.749 2721.040 4391.788 3241.229 2294.928 3187.967 3832.561 2462.912 1045.540 319.712 99.354 4305.498 101410.070 100856.828 97645.922 2554.510 152.916 103.249 126.519 119.477 96.196 106.820 307.536 2852.842 52690.562 100134.398 100739.586 103726.531 24771.818 22421.201 98798.812 101728.422 100308.188 81514.797 5113.658 372.807 37.456 6.858 10.667 47.185 219.707 982.329 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-0.641 -0.733 -0.489 -0.099 -0.031 -0.604 -2.675 -8.420 -9.781 -5.680 -1.940 -0.752 -0.463 -0.433 -0.483 -0.499 -0.452 -0.359 -0.250 -0.151 -0.079 -0.043 -0.064 -0.223 -0.730 -0.740 -0.701 -0.688 -0.718 -0.804 -0.998 -1.376 -2.093 -3.135 -3.286 0.582 7.721 11.206 6.324 1.479 -0.141 -1.156 -1.823 -1.620 -0.839 -0.382 -0.765 -2.517 -6.840 -8.334 -3.954 -1.067 -0.437 -0.459 -0.639 -0.826 -0.896 -0.802 -0.596 -0.364 -0.163 -0.025 0.059 0.079 0.010 -0.259 -0.648 -0.618 -0.606 -0.623 -0.683 -0.802 -1.003 -1.280 -1.469 -0.896 1.683 6.901 8.388 5.184 1.891 -0.007 -1.832 -3.486 -3.266 -1.408 -0.375 -0.447 -1.227 -2.158 -1.435 0.845 0.867 0.100 -0.484 -1.016 -1.515 -1.751 -1.537 -1.027 -0.536 -0.185 0.039 0.180 0.260 0.279 0.226 -0.569 -0.540 -0.526 -0.529 -0.557 -0.612 -0.686 -0.733 -0.634 -0.112 1.124 2.987 3.972 3.400 2.171 0.349 -1.923 -3.980 -3.068 0.257 1.099 0.352 -0.182 -0.034 1.506 3.283 1.909 0.336 -0.683 -1.712 -3.009 -3.910 -3.158 -1.755 -0.748 -0.174 0.144 0.326 0.438 0.512 0.567 -0.502 -0.469 -0.448 -0.437 -0.440 -0.453 -0.457 -0.419 -0.263 0.100 0.756 1.578 2.315 2.735 2.344 0.820 -0.982 -1.920 0.871 4.205 3.986 1.333 0.227 0.278 1.082 1.721 1.106 0.042 -1.013 -2.607 -5.833 -8.763 -6.520 -2.604 -0.833 -0.055 0.315 0.508 0.629 0.714 0.788 src/autodock/Tests/1pgp_rec.maps.fld0000444000017400001520000000263310317067513015662 0ustar mpmgl# AVS field file # # AutoDock Atomic Affinity and Electrostatic Grids # # Created by autogrid4. # #SPACING 0.375 #NELEMENTS 40 40 40 #CENTER 23.503 29.451 39.784 #MACROMOLECULE 1pgp_rec.pdbqt #GRID_PARAMETER_FILE 1pgp.gpf # ndim=3 # number of dimensions in the field dim1=41 # number of x-elements dim2=41 # number of y-elements dim3=41 # number of z-elements nspace=3 # number of physical coordinates per point veclen=6 # number of affinity values at each point data=float # data type (byte, integer, float, double) field=uniform # field type (uniform, rectilinear, irregular) coord 1 file=1pgp_rec.maps.xyz filetype=ascii offset=0 coord 2 file=1pgp_rec.maps.xyz filetype=ascii offset=2 coord 3 file=1pgp_rec.maps.xyz filetype=ascii offset=4 label=-affinity # component label for variable 1 label=-affinity # component label for variable 2 label=-affinity # component label for variable 3 label=-affinity # component label for variable 4 label=Electrostatics # component label for variable 4 label=Desolvation # component label for variable 5 # # location of affinity grid files and how to read them # variable 1 file=1pgp_rec.C.map filetype=ascii skip=6 variable 2 file=1pgp_rec.HD.map filetype=ascii skip=6 variable 3 file=1pgp_rec.OA.map filetype=ascii skip=6 variable 4 file=1pgp_rec.P.map filetype=ascii skip=6 variable 5 file=1pgp_rec.e.map filetype=ascii skip=6 variable 6 file=1pgp_rec.d.map filetype=ascii skip=6 src/autodock/Tests/1pgp_rec.maps.xyz0000444000017400001520000000005210245145765015746 0ustar mpmgl16.003 31.003 21.951 36.951 32.284 47.284 src/autodock/Tests/1pgp_rec.pdbqt0000444000017400001520000257064710245145765015317 0ustar mpmglATOM 1 N ALA 1 1 1.619 1.923 43.429 1.00 51.62 -0.067 N ATOM 2 HT1 ALA 1 1 2.230 1.296 42.868 1.00 0.00 0.257 HD ATOM 3 HT2 ALA 1 1 2.152 2.288 44.244 1.00 0.00 0.257 HD ATOM 4 HT3 ALA 1 1 0.792 1.390 43.766 1.00 0.00 0.257 HD ATOM 5 CA ALA 1 1 1.166 3.059 42.585 1.00 51.96 0.270 C ATOM 6 CB ALA 1 1 0.375 2.514 41.403 1.00 48.65 0.050 C ATOM 7 C ALA 1 1 0.282 3.914 43.495 1.00 54.69 0.248 C ATOM 8 O ALA 1 1 -0.752 3.430 43.953 1.00 56.79 -0.271 OA ATOM 9 N GLN 1 2 0.718 5.146 43.786 1.00 54.45 -0.346 N ATOM 10 HN GLN 1 2 1.562 5.397 43.311 1.00 0.00 0.163 HD ATOM 11 CA GLN 1 2 0.083 6.103 44.701 1.00 47.43 0.177 C ATOM 12 CB GLN 1 2 0.446 5.774 46.149 1.00 49.82 0.044 C ATOM 13 CG GLN 1 2 -0.385 6.453 47.213 1.00 54.95 0.105 C ATOM 14 CD GLN 1 2 -1.507 5.547 47.672 1.00 58.80 0.215 C ATOM 15 OE1 GLN 1 2 -1.548 5.186 48.845 1.00 62.09 -0.274 OA ATOM 16 NE2 GLN 1 2 -2.422 5.110 46.817 1.00 61.09 -0.370 N ATOM 17 1HE2 GLN 1 2 -3.156 4.512 47.139 1.00 0.00 0.159 HD ATOM 18 2HE2 GLN 1 2 -2.372 5.382 45.856 1.00 0.00 0.159 HD ATOM 19 C GLN 1 2 0.656 7.474 44.347 1.00 43.03 0.241 C ATOM 20 O GLN 1 2 -0.086 8.437 44.177 1.00 41.73 -0.271 OA ATOM 21 N ALA 1 3 1.985 7.538 44.253 1.00 40.62 -0.346 N ATOM 22 HN ALA 1 3 2.498 6.698 44.431 1.00 0.00 0.163 HD ATOM 23 CA ALA 1 3 2.699 8.766 43.906 1.00 38.33 0.172 C ATOM 24 CB ALA 1 3 4.113 8.661 44.441 1.00 33.54 0.042 C ATOM 25 C ALA 1 3 2.715 9.031 42.398 1.00 37.80 0.240 C ATOM 26 O ALA 1 3 2.840 8.116 41.568 1.00 41.41 -0.271 OA ATOM 27 N ASP 1 4 2.496 10.290 42.078 1.00 37.53 -0.346 N ATOM 28 HN ASP 1 4 2.283 10.922 42.823 1.00 0.00 0.163 HD ATOM 29 CA ASP 1 4 2.552 10.779 40.708 1.00 37.41 0.186 C ATOM 30 CB ASP 1 4 1.879 12.146 40.580 1.00 36.22 0.147 C ATOM 31 CG ASP 1 4 0.405 12.091 40.879 1.00 38.99 0.175 C ATOM 32 OD1 ASP 1 4 -0.366 11.626 40.013 1.00 41.04 -0.648 OA ATOM 33 OD2 ASP 1 4 0.013 12.511 41.981 1.00 39.65 -0.648 OA ATOM 34 C ASP 1 4 3.999 10.924 40.239 1.00 37.03 0.241 C ATOM 35 O ASP 1 4 4.267 10.783 39.047 1.00 36.64 -0.271 OA ATOM 36 N ILE 1 5 4.930 11.257 41.139 1.00 34.33 -0.346 N ATOM 37 HN ILE 1 5 4.667 11.352 42.099 1.00 0.00 0.163 HD ATOM 38 CA ILE 1 5 6.307 11.480 40.744 1.00 31.96 0.180 C ATOM 39 CB ILE 1 5 6.361 12.952 40.180 1.00 30.81 0.013 C ATOM 40 CG2 ILE 1 5 5.989 13.964 41.252 1.00 32.51 0.012 C ATOM 41 CG1 ILE 1 5 7.749 13.234 39.630 1.00 31.18 0.002 C ATOM 42 CD1 ILE 1 5 7.883 14.647 39.062 1.00 0.00 0.005 C ATOM 43 C ILE 1 5 7.206 11.219 41.952 1.00 29.96 0.241 C ATOM 44 O ILE 1 5 6.722 11.226 43.090 1.00 32.95 -0.271 OA ATOM 45 N ALA 1 6 8.467 10.916 41.716 1.00 27.59 -0.346 N ATOM 46 HN ALA 1 6 8.742 10.812 40.760 1.00 0.00 0.163 HD ATOM 47 CA ALA 1 6 9.447 10.733 42.774 1.00 24.49 0.172 C ATOM 48 CB ALA 1 6 10.003 9.329 42.702 1.00 23.13 0.042 C ATOM 49 C ALA 1 6 10.555 11.748 42.546 1.00 25.35 0.240 C ATOM 50 O ALA 1 6 10.800 12.098 41.383 1.00 29.87 -0.271 OA ATOM 51 N LEU 1 7 11.232 12.219 43.579 1.00 25.57 -0.346 N ATOM 52 HN LEU 1 7 11.000 11.867 44.485 1.00 0.00 0.163 HD ATOM 53 CA LEU 1 7 12.298 13.221 43.487 1.00 22.55 0.177 C ATOM 54 CB LEU 1 7 11.827 14.545 44.120 1.00 22.06 0.038 C ATOM 55 CG LEU 1 7 12.559 15.906 44.246 1.00 23.93 -0.020 C ATOM 56 CD1 LEU 1 7 14.002 15.735 44.654 1.00 23.04 0.009 C ATOM 57 CD2 LEU 1 7 12.439 16.630 42.935 1.00 25.59 0.009 C ATOM 58 C LEU 1 7 13.365 12.557 44.330 1.00 22.06 0.241 C ATOM 59 O LEU 1 7 13.074 12.144 45.454 1.00 23.68 -0.271 OA ATOM 60 N ILE 1 8 14.554 12.390 43.788 1.00 27.29 -0.346 N ATOM 61 HN ILE 1 8 14.673 12.636 42.826 1.00 0.00 0.163 HD ATOM 62 CA ILE 1 8 15.678 11.866 44.543 1.00 26.29 0.180 C ATOM 63 CB ILE 1 8 16.460 10.744 43.800 1.00 26.20 0.013 C ATOM 64 CG2 ILE 1 8 17.551 10.240 44.747 1.00 24.26 0.012 C ATOM 65 CG1 ILE 1 8 15.547 9.580 43.402 1.00 28.49 0.002 C ATOM 66 CD1 ILE 1 8 16.296 8.466 42.670 1.00 0.00 0.005 C ATOM 67 C ILE 1 8 16.591 13.073 44.695 1.00 25.95 0.241 C ATOM 68 O ILE 1 8 16.861 13.738 43.685 1.00 25.31 -0.271 OA ATOM 69 N GLY 1 9 16.986 13.334 45.944 1.00 28.64 -0.351 N ATOM 70 HN GLY 1 9 16.628 12.752 46.674 1.00 0.00 0.163 HD ATOM 71 CA GLY 1 9 17.906 14.421 46.268 1.00 30.49 0.225 C ATOM 72 C GLY 1 9 17.281 15.467 47.175 1.00 32.80 0.236 C ATOM 73 O GLY 1 9 16.771 16.504 46.736 1.00 32.34 -0.272 OA ATOM 74 N LEU 1 10 17.397 15.242 48.479 1.00 34.42 -0.346 N ATOM 75 HN LEU 1 10 17.936 14.463 48.800 1.00 0.00 0.163 HD ATOM 76 CA LEU 1 10 16.747 16.119 49.446 1.00 33.74 0.177 C ATOM 77 CB LEU 1 10 16.177 15.242 50.575 1.00 28.59 0.038 C ATOM 78 CG LEU 1 10 15.111 14.208 50.204 1.00 27.09 -0.020 C ATOM 79 CD1 LEU 1 10 14.525 13.680 51.493 1.00 26.38 0.009 C ATOM 80 CD2 LEU 1 10 14.013 14.816 49.350 1.00 23.20 0.009 C ATOM 81 C LEU 1 10 17.578 17.273 50.019 1.00 33.78 0.241 C ATOM 82 O LEU 1 10 17.701 17.473 51.226 1.00 37.75 -0.271 OA ATOM 83 N ALA 1 11 18.206 18.043 49.146 1.00 34.05 -0.346 N ATOM 84 HN ALA 1 11 18.273 17.755 48.191 1.00 0.00 0.163 HD ATOM 85 CA ALA 1 11 18.804 19.314 49.567 1.00 32.90 0.172 C ATOM 86 CB ALA 1 11 19.844 19.753 48.541 1.00 31.49 0.042 C ATOM 87 C ALA 1 11 17.605 20.287 49.613 1.00 34.30 0.240 C ATOM 88 O ALA 1 11 16.475 19.908 49.260 1.00 35.13 -0.271 OA ATOM 89 N VAL 1 12 17.820 21.553 49.955 1.00 35.77 -0.346 N ATOM 90 HN VAL 1 12 18.756 21.856 50.135 1.00 0.00 0.163 HD ATOM 91 CA VAL 1 12 16.715 22.521 50.076 1.00 34.11 0.180 C ATOM 92 CB VAL 1 12 17.210 23.908 50.573 1.00 31.88 0.009 C ATOM 93 CG1 VAL 1 12 16.009 24.669 51.096 1.00 26.09 0.012 C ATOM 94 CG2 VAL 1 12 18.291 23.762 51.639 1.00 33.52 0.012 C ATOM 95 C VAL 1 12 15.990 22.723 48.732 1.00 32.87 0.241 C ATOM 96 O VAL 1 12 14.763 22.842 48.724 1.00 33.72 -0.271 OA ATOM 97 N MET 1 13 16.715 22.727 47.612 1.00 31.96 -0.346 N ATOM 98 HN MET 1 13 17.709 22.670 47.707 1.00 0.00 0.163 HD ATOM 99 CA MET 1 13 16.113 22.810 46.273 1.00 33.32 0.177 C ATOM 100 CB MET 1 13 17.178 22.708 45.176 1.00 37.58 0.045 C ATOM 101 CG MET 1 13 17.773 23.997 44.647 1.00 42.24 0.076 C ATOM 102 SD MET 1 13 16.650 24.886 43.550 1.00 47.21 -0.173 SA ATOM 103 CE MET 1 13 17.096 24.186 41.963 1.00 46.01 0.089 C ATOM 104 C MET 1 13 15.100 21.692 46.040 1.00 29.97 0.240 C ATOM 105 O MET 1 13 13.986 21.979 45.617 1.00 33.05 -0.271 OA ATOM 106 N GLY 1 14 15.471 20.461 46.390 1.00 26.94 -0.351 N ATOM 107 HN GLY 1 14 16.383 20.378 46.792 1.00 0.00 0.163 HD ATOM 108 CA GLY 1 14 14.647 19.279 46.222 1.00 24.08 0.225 C ATOM 109 C GLY 1 14 13.408 19.347 47.075 1.00 25.46 0.236 C ATOM 110 O GLY 1 14 12.290 19.203 46.576 1.00 24.48 -0.272 OA ATOM 111 N GLN 1 15 13.619 19.641 48.354 1.00 23.75 -0.346 N ATOM 112 HN GLN 1 15 14.564 19.795 48.642 1.00 0.00 0.163 HD ATOM 113 CA GLN 1 15 12.540 19.744 49.326 1.00 24.41 0.177 C ATOM 114 CB GLN 1 15 13.037 20.156 50.700 1.00 26.87 0.044 C ATOM 115 CG GLN 1 15 14.011 19.241 51.398 1.00 33.19 0.105 C ATOM 116 CD GLN 1 15 14.266 19.784 52.773 1.00 35.86 0.215 C ATOM 117 OE1 GLN 1 15 14.551 20.964 52.940 1.00 42.11 -0.274 OA ATOM 118 NE2 GLN 1 15 14.126 18.972 53.797 1.00 39.76 -0.370 N ATOM 119 1HE2 GLN 1 15 14.290 19.310 54.724 1.00 0.00 0.159 HD ATOM 120 2HE2 GLN 1 15 13.856 18.022 53.642 1.00 0.00 0.159 HD ATOM 121 C GLN 1 15 11.516 20.780 48.906 1.00 25.25 0.241 C ATOM 122 O GLN 1 15 10.314 20.484 48.941 1.00 25.33 -0.271 OA ATOM 123 N ASN 1 16 11.977 21.950 48.471 1.00 25.38 -0.346 N ATOM 124 HN ASN 1 16 12.965 22.100 48.427 1.00 0.00 0.163 HD ATOM 125 CA ASN 1 16 11.065 23.010 48.060 1.00 28.05 0.185 C ATOM 126 CB ASN 1 16 11.838 24.301 47.776 1.00 30.00 0.137 C ATOM 127 CG ASN 1 16 12.174 25.039 49.064 1.00 32.34 0.217 C ATOM 128 OD1 ASN 1 16 11.440 25.018 50.059 1.00 30.21 -0.274 OA ATOM 129 ND2 ASN 1 16 13.304 25.721 49.071 1.00 35.22 -0.370 N ATOM 130 1HD2 ASN 1 16 13.574 26.225 49.892 1.00 0.00 0.159 HD ATOM 131 2HD2 ASN 1 16 13.883 25.729 48.256 1.00 0.00 0.159 HD ATOM 132 C ASN 1 16 10.245 22.628 46.832 1.00 29.14 0.241 C ATOM 133 O ASN 1 16 9.038 22.888 46.786 1.00 28.92 -0.271 OA ATOM 134 N LEU 1 17 10.852 21.945 45.870 1.00 28.80 -0.346 N ATOM 135 HN LEU 1 17 11.822 21.728 45.981 1.00 0.00 0.163 HD ATOM 136 CA LEU 1 17 10.174 21.498 44.663 1.00 28.36 0.177 C ATOM 137 CB LEU 1 17 11.243 20.964 43.704 1.00 29.91 0.038 C ATOM 138 CG LEU 1 17 11.183 21.324 42.218 1.00 29.00 -0.020 C ATOM 139 CD1 LEU 1 17 10.931 22.807 41.997 1.00 28.67 0.009 C ATOM 140 CD2 LEU 1 17 12.525 20.936 41.611 1.00 29.98 0.009 C ATOM 141 C LEU 1 17 9.134 20.437 45.029 1.00 28.54 0.241 C ATOM 142 O LEU 1 17 8.020 20.480 44.499 1.00 28.78 -0.271 OA ATOM 143 N ILE 1 18 9.432 19.524 45.950 1.00 28.12 -0.346 N ATOM 144 HN ILE 1 18 10.355 19.550 46.333 1.00 0.00 0.163 HD ATOM 145 CA ILE 1 18 8.485 18.514 46.408 1.00 28.69 0.180 C ATOM 146 CB ILE 1 18 9.139 17.553 47.451 1.00 26.73 0.013 C ATOM 147 CG2 ILE 1 18 8.093 16.636 48.068 1.00 28.49 0.012 C ATOM 148 CG1 ILE 1 18 10.196 16.705 46.755 1.00 24.55 0.002 C ATOM 149 CD1 ILE 1 18 10.891 15.730 47.706 1.00 0.00 0.005 C ATOM 150 C ILE 1 18 7.283 19.219 47.041 1.00 29.48 0.241 C ATOM 151 O ILE 1 18 6.148 18.940 46.659 1.00 34.44 -0.271 OA ATOM 152 N LEU 1 19 7.523 20.136 47.969 1.00 27.93 -0.346 N ATOM 153 HN LEU 1 19 8.474 20.300 48.227 1.00 0.00 0.163 HD ATOM 154 CA LEU 1 19 6.489 20.920 48.637 1.00 25.85 0.177 C ATOM 155 CB LEU 1 19 7.216 21.838 49.660 1.00 26.07 0.038 C ATOM 156 CG LEU 1 19 7.341 21.515 51.190 1.00 24.49 -0.020 C ATOM 157 CD1 LEU 1 19 7.275 20.038 51.466 1.00 26.27 0.009 C ATOM 158 CD2 LEU 1 19 8.672 22.022 51.703 1.00 21.03 0.009 C ATOM 159 C LEU 1 19 5.642 21.701 47.605 1.00 23.79 0.241 C ATOM 160 O LEU 1 19 4.408 21.618 47.638 1.00 23.03 -0.271 OA ATOM 161 N ASN 1 20 6.257 22.361 46.636 1.00 25.06 -0.346 N ATOM 162 HN ASN 1 20 7.256 22.355 46.669 1.00 0.00 0.163 HD ATOM 163 CA ASN 1 20 5.567 23.075 45.554 1.00 27.12 0.185 C ATOM 164 CB ASN 1 20 6.594 23.710 44.587 1.00 29.28 0.137 C ATOM 165 CG ASN 1 20 6.030 24.686 43.536 1.00 33.50 0.217 C ATOM 166 OD1 ASN 1 20 4.844 24.663 43.171 1.00 33.10 -0.274 OA ATOM 167 ND2 ASN 1 20 6.852 25.547 42.960 1.00 30.52 -0.370 N ATOM 168 1HD2 ASN 1 20 6.500 26.186 42.276 1.00 0.00 0.159 HD ATOM 169 2HD2 ASN 1 20 7.820 25.553 43.212 1.00 0.00 0.159 HD ATOM 170 C ASN 1 20 4.653 22.119 44.774 1.00 27.02 0.241 C ATOM 171 O ASN 1 20 3.471 22.427 44.541 1.00 32.19 -0.271 OA ATOM 172 N MET 1 21 5.145 20.931 44.430 1.00 28.46 -0.346 N ATOM 173 HN MET 1 21 6.094 20.731 44.673 1.00 0.00 0.163 HD ATOM 174 CA MET 1 21 4.351 19.930 43.721 1.00 30.81 0.177 C ATOM 175 CB MET 1 21 5.217 18.708 43.371 1.00 29.64 0.045 C ATOM 176 CG MET 1 21 6.289 18.951 42.305 1.00 32.25 0.076 C ATOM 177 SD MET 1 21 7.114 17.476 41.665 1.00 30.29 -0.173 SA ATOM 178 CE MET 1 21 8.541 17.302 42.727 1.00 29.66 0.089 C ATOM 179 C MET 1 21 3.147 19.490 44.558 1.00 32.19 0.241 C ATOM 180 O MET 1 21 1.996 19.454 44.089 1.00 36.10 -0.271 OA ATOM 181 N ASN 1 22 3.406 19.234 45.827 1.00 30.53 -0.346 N ATOM 182 HN ASN 1 22 4.352 19.333 46.135 1.00 0.00 0.163 HD ATOM 183 CA ASN 1 22 2.372 18.819 46.776 1.00 35.10 0.185 C ATOM 184 CB ASN 1 22 3.082 18.510 48.120 1.00 34.41 0.137 C ATOM 185 CG ASN 1 22 2.171 18.382 49.308 1.00 34.62 0.217 C ATOM 186 OD1 ASN 1 22 1.555 17.349 49.547 1.00 36.58 -0.274 OA ATOM 187 ND2 ASN 1 22 2.083 19.425 50.112 1.00 37.78 -0.370 N ATOM 188 1HD2 ASN 1 22 1.488 19.383 50.915 1.00 0.00 0.159 HD ATOM 189 2HD2 ASN 1 22 2.612 20.250 49.913 1.00 0.00 0.159 HD ATOM 190 C ASN 1 22 1.296 19.921 46.900 1.00 36.50 0.241 C ATOM 191 O ASN 1 22 0.104 19.596 46.806 1.00 39.23 -0.271 OA ATOM 192 N ASP 1 23 1.680 21.220 46.983 1.00 33.52 -0.345 N ATOM 193 HN ASP 1 23 2.666 21.379 47.030 1.00 0.00 0.163 HD ATOM 194 CA ASP 1 23 0.756 22.360 47.007 1.00 27.44 0.186 C ATOM 195 CB ASP 1 23 1.490 23.677 47.111 1.00 29.11 0.147 C ATOM 196 CG ASP 1 23 2.205 23.919 48.411 1.00 29.53 0.175 C ATOM 197 OD1 ASP 1 23 2.244 23.018 49.277 1.00 31.51 -0.648 OA ATOM 198 OD2 ASP 1 23 2.730 25.034 48.565 1.00 33.07 -0.648 OA ATOM 199 C ASP 1 23 -0.104 22.482 45.765 1.00 25.52 0.241 C ATOM 200 O ASP 1 23 -0.964 23.351 45.735 1.00 27.13 -0.271 OA ATOM 201 N HSD 1 24 0.188 21.711 44.729 1.00 26.79 -0.346 N ATOM 202 HN HSD 1 24 0.970 21.097 44.838 1.00 0.00 0.163 HD ATOM 203 CA HSD 1 24 -0.552 21.718 43.486 1.00 30.56 0.182 C ATOM 204 CB HSD 1 24 0.408 22.028 42.330 1.00 28.92 0.093 C ATOM 205 CG HSD 1 24 0.747 23.487 42.228 1.00 25.49 0.030 A ATOM 206 CD2 HSD 1 24 0.096 24.458 41.547 1.00 24.53 0.143 A ATOM 207 ND1 HSD 1 24 1.804 24.114 42.865 1.00 21.98 -0.353 N ATOM 208 HD1 HSD 1 24 2.475 23.696 43.444 1.00 0.00 0.166 HD ATOM 209 CE1 HSD 1 24 1.794 25.404 42.581 1.00 25.64 0.207 A ATOM 210 NE2 HSD 1 24 0.763 25.625 41.783 1.00 24.93 -0.254 NA ATOM 211 C HSD 1 24 -1.255 20.390 43.268 1.00 34.05 0.241 C ATOM 212 O HSD 1 24 -1.742 20.136 42.163 1.00 38.69 -0.271 OA ATOM 213 N GLY 1 25 -1.340 19.575 44.320 1.00 35.74 -0.351 N ATOM 214 HN GLY 1 25 -0.855 19.830 45.157 1.00 0.00 0.163 HD ATOM 215 CA GLY 1 25 -2.111 18.341 44.278 1.00 33.32 0.225 C ATOM 216 C GLY 1 25 -1.482 17.144 43.603 1.00 31.50 0.236 C ATOM 217 O GLY 1 25 -2.206 16.287 43.097 1.00 34.88 -0.272 OA ATOM 218 N PHE 1 26 -0.164 17.059 43.650 1.00 32.01 -0.346 N ATOM 219 HN PHE 1 26 0.314 17.820 44.088 1.00 0.00 0.163 HD ATOM 220 CA PHE 1 26 0.598 15.941 43.109 1.00 31.55 0.180 C ATOM 221 CB PHE 1 26 1.715 16.472 42.163 1.00 25.83 0.073 C ATOM 222 CG PHE 1 26 1.185 17.140 40.914 1.00 22.08 -0.056 A ATOM 223 CD1 PHE 1 26 0.371 16.433 39.995 1.00 21.54 0.007 A ATOM 224 CD2 PHE 1 26 1.411 18.516 40.691 1.00 23.66 0.007 A ATOM 225 CE1 PHE 1 26 -0.194 17.092 38.892 1.00 22.02 0.001 A ATOM 226 CE2 PHE 1 26 0.843 19.171 39.588 1.00 19.10 0.001 A ATOM 227 CZ PHE 1 26 0.041 18.462 38.691 1.00 20.20 0.000 A ATOM 228 C PHE 1 26 1.204 15.198 44.306 1.00 34.03 0.241 C ATOM 229 O PHE 1 26 1.809 15.844 45.174 1.00 34.41 -0.271 OA ATOM 230 N VAL 1 27 0.962 13.887 44.384 1.00 29.57 -0.346 N ATOM 231 HN VAL 1 27 0.368 13.469 43.696 1.00 0.00 0.163 HD ATOM 232 CA VAL 1 27 1.527 13.038 45.430 1.00 27.37 0.180 C ATOM 233 CB VAL 1 27 0.666 11.744 45.604 1.00 27.24 0.009 C ATOM 234 CG1 VAL 1 27 1.289 10.806 46.631 1.00 20.33 0.012 C ATOM 235 CG2 VAL 1 27 -0.718 12.128 46.121 1.00 26.06 0.012 C ATOM 236 C VAL 1 27 2.961 12.686 45.006 1.00 29.86 0.241 C ATOM 237 O VAL 1 27 3.166 12.068 43.957 1.00 30.94 -0.271 OA ATOM 238 N VAL 1 28 3.938 13.081 45.812 1.00 28.84 -0.346 N ATOM 239 HN VAL 1 28 3.684 13.506 46.681 1.00 0.00 0.163 HD ATOM 240 CA VAL 1 28 5.356 12.935 45.511 1.00 29.45 0.180 C ATOM 241 CB VAL 1 28 6.186 14.242 45.761 1.00 29.71 0.009 C ATOM 242 CG1 VAL 1 28 7.635 14.058 45.341 1.00 27.63 0.012 C ATOM 243 CG2 VAL 1 28 5.643 15.381 44.913 1.00 32.62 0.012 C ATOM 244 C VAL 1 28 5.876 11.894 46.472 1.00 31.63 0.241 C ATOM 245 O VAL 1 28 5.395 11.832 47.600 1.00 31.68 -0.271 OA ATOM 246 N CYS 1 29 6.815 11.080 46.011 1.00 33.56 -0.345 N ATOM 247 HN CYS 1 29 7.034 11.156 45.038 1.00 0.00 0.163 HD ATOM 248 CA CYS 1 29 7.517 10.112 46.836 1.00 32.18 0.185 C ATOM 249 CB CYS 1 29 7.462 8.739 46.181 1.00 32.25 0.105 C ATOM 250 SG CYS 1 29 8.250 7.439 47.157 1.00 30.43 -0.180 SA ATOM 251 HG CYS 1 29 8.154 6.276 46.509 1.00 0.00 0.101 HD ATOM 252 C CYS 1 29 8.949 10.667 46.860 1.00 33.22 0.241 C ATOM 253 O CYS 1 29 9.545 10.942 45.809 1.00 34.02 -0.271 OA ATOM 254 N ALA 1 30 9.425 10.941 48.060 1.00 30.73 -0.346 N ATOM 255 HN ALA 1 30 8.829 10.734 48.836 1.00 0.00 0.163 HD ATOM 256 CA ALA 1 30 10.737 11.512 48.292 1.00 29.80 0.172 C ATOM 257 CB ALA 1 30 10.672 12.433 49.505 1.00 32.90 0.042 C ATOM 258 C ALA 1 30 11.746 10.416 48.539 1.00 28.22 0.240 C ATOM 259 O ALA 1 30 11.408 9.455 49.232 1.00 35.33 -0.271 OA ATOM 260 N PHE 1 31 12.969 10.636 48.083 1.00 31.71 -0.346 N ATOM 261 HN PHE 1 31 13.108 11.457 47.530 1.00 0.00 0.163 HD ATOM 262 CA PHE 1 31 14.087 9.749 48.351 1.00 31.65 0.180 C ATOM 263 CB PHE 1 31 14.186 8.691 47.275 1.00 32.48 0.073 C ATOM 264 CG PHE 1 31 15.066 7.558 47.691 1.00 34.26 -0.056 A ATOM 265 CD1 PHE 1 31 14.600 6.672 48.668 1.00 34.57 0.007 A ATOM 266 CD2 PHE 1 31 16.359 7.387 47.160 1.00 35.28 0.007 A ATOM 267 CE1 PHE 1 31 15.413 5.631 49.113 1.00 33.40 0.001 A ATOM 268 CE2 PHE 1 31 17.165 6.336 47.615 1.00 33.33 0.001 A ATOM 269 CZ PHE 1 31 16.700 5.456 48.590 1.00 30.69 0.000 A ATOM 270 C PHE 1 31 15.383 10.555 48.371 1.00 33.20 0.241 C ATOM 271 O PHE 1 31 15.458 11.630 47.768 1.00 33.90 -0.271 OA ATOM 272 N ASN 1 32 16.406 10.035 49.043 1.00 35.67 -0.346 N ATOM 273 HN ASN 1 32 16.221 9.164 49.499 1.00 0.00 0.163 HD ATOM 274 CA ASN 1 32 17.732 10.642 49.147 1.00 34.83 0.185 C ATOM 275 CB ASN 1 32 17.782 11.568 50.373 1.00 32.38 0.137 C ATOM 276 CG ASN 1 32 19.029 12.405 50.368 1.00 30.41 0.217 C ATOM 277 OD1 ASN 1 32 19.268 13.128 49.400 1.00 32.42 -0.274 OA ATOM 278 ND2 ASN 1 32 19.827 12.339 51.413 1.00 30.97 -0.370 N ATOM 279 1HD2 ASN 1 32 20.663 12.887 51.433 1.00 0.00 0.159 HD ATOM 280 2HD2 ASN 1 32 19.591 11.741 52.179 1.00 0.00 0.159 HD ATOM 281 C ASN 1 32 18.760 9.513 49.302 1.00 38.47 0.241 C ATOM 282 O ASN 1 32 18.390 8.437 49.784 1.00 35.52 -0.271 OA ATOM 283 N ARG 1 33 20.019 9.749 48.917 1.00 42.59 -0.346 N ATOM 284 HN ARG 1 33 20.174 10.651 48.514 1.00 0.00 0.163 HD ATOM 285 CA ARG 1 33 21.138 8.804 49.045 1.00 44.38 0.176 C ATOM 286 CB ARG 1 33 22.417 9.468 48.518 1.00 48.50 0.036 C ATOM 287 CG ARG 1 33 23.738 8.714 48.481 1.00 54.42 0.023 C ATOM 288 CD ARG 1 33 24.089 8.396 47.030 1.00 61.08 0.138 C ATOM 289 NE ARG 1 33 25.511 8.580 46.711 1.00 66.87 -0.227 N ATOM 290 HE ARG 1 33 26.188 7.935 47.066 1.00 0.00 0.177 HD ATOM 291 CZ ARG 1 33 26.016 9.569 45.958 1.00 68.88 0.665 C ATOM 292 NH1 ARG 1 33 25.239 10.502 45.416 1.00 70.92 -0.235 N ATOM 293 1HH1 ARG 1 33 25.643 11.228 44.859 1.00 0.00 0.174 HD ATOM 294 2HH1 ARG 1 33 24.250 10.478 45.565 1.00 0.00 0.174 HD ATOM 295 NH2 ARG 1 33 27.327 9.638 45.749 1.00 68.84 -0.235 N ATOM 296 1HH2 ARG 1 33 27.706 10.374 45.188 1.00 0.00 0.174 HD ATOM 297 2HH2 ARG 1 33 27.934 8.954 46.153 1.00 0.00 0.174 HD ATOM 298 C ARG 1 33 21.277 8.461 50.529 1.00 43.97 0.241 C ATOM 299 O ARG 1 33 21.255 7.297 50.909 1.00 47.56 -0.271 OA ATOM 300 N THR 1 34 21.419 9.435 51.411 1.00 40.92 -0.344 N ATOM 301 HN THR 1 34 21.485 10.381 51.092 1.00 0.00 0.163 HD ATOM 302 CA THR 1 34 21.480 9.148 52.827 1.00 37.08 0.205 C ATOM 303 CB THR 1 34 22.264 10.285 53.455 1.00 37.78 0.146 C ATOM 304 OG1 THR 1 34 23.458 10.526 52.677 1.00 38.29 -0.393 OA ATOM 305 HG1 THR 1 34 23.919 11.239 53.099 1.00 0.00 0.210 HD ATOM 306 CG2 THR 1 34 22.624 9.934 54.879 1.00 41.22 0.042 C ATOM 307 C THR 1 34 19.995 9.106 53.199 1.00 39.17 0.243 C ATOM 308 O THR 1 34 19.327 10.142 53.292 1.00 43.36 -0.271 OA ATOM 309 N VAL 1 35 19.462 7.909 53.396 1.00 39.42 -0.346 N ATOM 310 HN VAL 1 35 20.072 7.117 53.377 1.00 0.00 0.163 HD ATOM 311 CA VAL 1 35 18.040 7.673 53.639 1.00 36.11 0.180 C ATOM 312 CB VAL 1 35 17.876 6.119 53.549 1.00 35.89 0.009 C ATOM 313 CG1 VAL 1 35 17.725 5.435 54.898 1.00 37.74 0.012 C ATOM 314 CG2 VAL 1 35 16.685 5.875 52.666 1.00 34.77 0.012 C ATOM 315 C VAL 1 35 17.460 8.281 54.925 1.00 34.94 0.241 C ATOM 316 O VAL 1 35 16.240 8.418 55.079 1.00 32.65 -0.271 OA ATOM 317 N SER 1 36 18.304 8.715 55.852 1.00 36.05 -0.344 N ATOM 318 HN SER 1 36 19.285 8.682 55.658 1.00 0.00 0.163 HD ATOM 319 CA SER 1 36 17.833 9.235 57.138 1.00 42.05 0.200 C ATOM 320 CB SER 1 36 19.050 9.420 58.089 1.00 44.72 0.199 C ATOM 321 OG SER 1 36 20.292 9.635 57.414 1.00 49.18 -0.398 OA ATOM 322 HG SER 1 36 20.954 9.733 58.086 1.00 0.00 0.209 HD ATOM 323 C SER 1 36 17.076 10.561 56.928 1.00 45.59 0.243 C ATOM 324 O SER 1 36 16.015 10.808 57.539 1.00 44.79 -0.271 OA ATOM 325 N LYS 1 37 17.614 11.325 55.955 1.00 45.61 -0.346 N ATOM 326 HN LYS 1 37 18.406 10.950 55.473 1.00 0.00 0.163 HD ATOM 327 CA LYS 1 37 17.099 12.640 55.590 1.00 42.19 0.176 C ATOM 328 CB LYS 1 37 17.955 13.290 54.495 1.00 43.19 0.035 C ATOM 329 CG LYS 1 37 19.367 13.742 54.888 1.00 47.26 0.004 C ATOM 330 CD LYS 1 37 19.785 14.957 54.031 1.00 52.70 0.027 C ATOM 331 CE LYS 1 37 21.237 15.465 54.124 1.00 56.86 0.229 C ATOM 332 NZ LYS 1 37 22.219 14.642 53.350 1.00 56.75 -0.079 N ATOM 333 HZ1 LYS 1 37 23.172 15.044 53.461 1.00 0.00 0.274 HD ATOM 334 HZ2 LYS 1 37 22.211 13.666 53.708 1.00 0.00 0.274 HD ATOM 335 HZ3 LYS 1 37 21.956 14.644 52.344 1.00 0.00 0.274 HD ATOM 336 C LYS 1 37 15.655 12.567 55.107 1.00 38.76 0.241 C ATOM 337 O LYS 1 37 14.929 13.554 55.268 1.00 37.17 -0.271 OA ATOM 338 N VAL 1 38 15.238 11.398 54.604 1.00 32.55 -0.346 N ATOM 339 HN VAL 1 38 15.885 10.638 54.540 1.00 0.00 0.163 HD ATOM 340 CA VAL 1 38 13.870 11.206 54.149 1.00 32.57 0.180 C ATOM 341 CB VAL 1 38 13.703 9.834 53.406 1.00 26.59 0.009 C ATOM 342 CG1 VAL 1 38 12.248 9.611 52.970 1.00 23.12 0.012 C ATOM 343 CG2 VAL 1 38 14.572 9.846 52.154 1.00 22.85 0.012 C ATOM 344 C VAL 1 38 12.954 11.268 55.375 1.00 36.53 0.241 C ATOM 345 O VAL 1 38 11.975 12.016 55.348 1.00 40.03 -0.271 OA ATOM 346 N ASP 1 39 13.268 10.582 56.478 1.00 41.53 -0.345 N ATOM 347 HN ASP 1 39 14.106 10.036 56.487 1.00 0.00 0.163 HD ATOM 348 CA ASP 1 39 12.407 10.618 57.669 1.00 44.04 0.186 C ATOM 349 CB ASP 1 39 12.886 9.620 58.737 1.00 44.83 0.147 C ATOM 350 CG ASP 1 39 12.643 8.185 58.319 1.00 44.18 0.175 C ATOM 351 OD1 ASP 1 39 11.527 7.868 57.849 1.00 40.34 -0.648 OA ATOM 352 OD2 ASP 1 39 13.585 7.378 58.465 1.00 48.58 -0.648 OA ATOM 353 C ASP 1 39 12.352 11.994 58.312 1.00 42.87 0.241 C ATOM 354 O ASP 1 39 11.295 12.453 58.754 1.00 46.15 -0.271 OA ATOM 355 N ASP 1 40 13.525 12.605 58.320 1.00 40.39 -0.345 N ATOM 356 HN ASP 1 40 14.289 12.087 57.935 1.00 0.00 0.163 HD ATOM 357 CA ASP 1 40 13.749 13.940 58.840 1.00 40.71 0.186 C ATOM 358 CB ASP 1 40 15.225 14.190 58.580 1.00 46.81 0.147 C ATOM 359 CG ASP 1 40 15.807 15.354 59.322 1.00 51.24 0.175 C ATOM 360 OD1 ASP 1 40 15.513 16.503 58.932 1.00 57.84 -0.648 OA ATOM 361 OD2 ASP 1 40 16.564 15.108 60.282 1.00 54.05 -0.648 OA ATOM 362 C ASP 1 40 12.797 14.917 58.121 1.00 39.78 0.241 C ATOM 363 O ASP 1 40 12.001 15.648 58.733 1.00 43.17 -0.271 OA ATOM 364 N PHE 1 41 12.759 14.857 56.810 1.00 34.73 -0.346 N ATOM 365 HN PHE 1 41 13.377 14.201 56.377 1.00 0.00 0.163 HD ATOM 366 CA PHE 1 41 11.885 15.676 55.989 1.00 30.35 0.180 C ATOM 367 CB PHE 1 41 12.198 15.368 54.536 1.00 29.54 0.073 C ATOM 368 CG PHE 1 41 11.396 16.112 53.519 1.00 28.63 -0.056 A ATOM 369 CD1 PHE 1 41 11.267 17.508 53.564 1.00 29.27 0.007 A ATOM 370 CD2 PHE 1 41 10.794 15.402 52.481 1.00 28.28 0.007 A ATOM 371 CE1 PHE 1 41 10.550 18.188 52.585 1.00 23.11 0.001 A ATOM 372 CE2 PHE 1 41 10.075 16.080 51.495 1.00 30.33 0.001 A ATOM 373 CZ PHE 1 41 9.954 17.475 51.547 1.00 22.58 0.000 A ATOM 374 C PHE 1 41 10.410 15.422 56.300 1.00 29.74 0.241 C ATOM 375 O PHE 1 41 9.659 16.381 56.530 1.00 30.73 -0.271 OA ATOM 376 N LEU 1 42 10.014 14.159 56.329 1.00 28.76 -0.346 N ATOM 377 HN LEU 1 42 10.697 13.453 56.144 1.00 0.00 0.163 HD ATOM 378 CA LEU 1 42 8.644 13.727 56.614 1.00 32.77 0.177 C ATOM 379 CB LEU 1 42 8.530 12.208 56.482 1.00 33.34 0.038 C ATOM 380 CG LEU 1 42 8.666 11.537 55.124 1.00 31.63 -0.020 C ATOM 381 CD1 LEU 1 42 8.619 10.051 55.376 1.00 33.41 0.009 C ATOM 382 CD2 LEU 1 42 7.577 11.978 54.163 1.00 27.02 0.009 C ATOM 383 C LEU 1 42 8.102 14.104 57.999 1.00 32.75 0.241 C ATOM 384 O LEU 1 42 6.891 14.261 58.168 1.00 33.81 -0.271 OA ATOM 385 N ALA 1 43 8.983 14.209 58.975 1.00 33.14 -0.346 N ATOM 386 HN ALA 1 43 9.936 13.985 58.769 1.00 0.00 0.163 HD ATOM 387 CA ALA 1 43 8.615 14.631 60.310 1.00 33.96 0.172 C ATOM 388 CB ALA 1 43 9.647 14.150 61.304 1.00 35.50 0.042 C ATOM 389 C ALA 1 43 8.509 16.142 60.415 1.00 35.89 0.240 C ATOM 390 O ALA 1 43 7.714 16.621 61.234 1.00 35.43 -0.271 OA ATOM 391 N ASN 1 44 9.357 16.834 59.649 1.00 33.57 -0.346 N ATOM 392 HN ASN 1 44 9.946 16.340 59.010 1.00 0.00 0.163 HD ATOM 393 CA ASN 1 44 9.435 18.285 59.731 1.00 32.60 0.185 C ATOM 394 CB ASN 1 44 10.905 18.679 59.817 1.00 31.87 0.137 C ATOM 395 CG ASN 1 44 11.550 18.200 61.099 1.00 32.57 0.217 C ATOM 396 OD1 ASN 1 44 11.318 18.740 62.174 1.00 38.93 -0.274 OA ATOM 397 ND2 ASN 1 44 12.373 17.175 61.071 1.00 33.07 -0.370 N ATOM 398 1HD2 ASN 1 44 12.799 16.859 61.918 1.00 0.00 0.159 HD ATOM 399 2HD2 ASN 1 44 12.567 16.719 60.202 1.00 0.00 0.159 HD ATOM 400 C ASN 1 44 8.741 18.981 58.570 1.00 35.30 0.241 C ATOM 401 O ASN 1 44 7.512 18.965 58.562 1.00 37.43 -0.271 OA ATOM 402 N GLU 1 45 9.412 19.515 57.530 1.00 37.43 -0.346 N ATOM 403 HN GLU 1 45 10.402 19.374 57.520 1.00 0.00 0.163 HD ATOM 404 CA GLU 1 45 8.767 20.276 56.438 1.00 36.11 0.177 C ATOM 405 CB GLU 1 45 9.704 20.598 55.281 1.00 36.27 0.045 C ATOM 406 CG GLU 1 45 10.885 21.492 55.562 1.00 39.70 0.116 C ATOM 407 CD GLU 1 45 12.073 20.826 56.222 1.00 42.39 0.172 C ATOM 408 OE1 GLU 1 45 12.107 19.582 56.394 1.00 46.09 -0.648 OA ATOM 409 OE2 GLU 1 45 13.009 21.573 56.554 1.00 44.78 -0.648 OA ATOM 410 C GLU 1 45 7.574 19.604 55.777 1.00 35.24 0.241 C ATOM 411 O GLU 1 45 6.660 20.302 55.362 1.00 38.74 -0.271 OA ATOM 412 N ALA 1 46 7.599 18.283 55.697 1.00 34.03 -0.346 N ATOM 413 HN ALA 1 46 8.376 17.811 56.114 1.00 0.00 0.163 HD ATOM 414 CA ALA 1 46 6.557 17.515 55.038 1.00 36.40 0.172 C ATOM 415 CB ALA 1 46 7.254 16.431 54.253 1.00 32.33 0.042 C ATOM 416 C ALA 1 46 5.512 16.924 55.987 1.00 39.80 0.240 C ATOM 417 O ALA 1 46 4.803 15.971 55.608 1.00 43.99 -0.271 OA ATOM 418 N LYS 1 47 5.362 17.426 57.211 1.00 41.63 -0.346 N ATOM 419 HN LYS 1 47 5.915 18.202 57.514 1.00 0.00 0.163 HD ATOM 420 CA LYS 1 47 4.382 16.837 58.116 1.00 42.51 0.176 C ATOM 421 CB LYS 1 47 4.753 17.177 59.561 1.00 45.27 0.035 C ATOM 422 CG LYS 1 47 4.604 16.136 60.681 1.00 47.16 0.004 C ATOM 423 CD LYS 1 47 3.198 15.945 61.233 1.00 48.85 0.027 C ATOM 424 CE LYS 1 47 3.176 15.532 62.705 1.00 50.70 0.229 C ATOM 425 NZ LYS 1 47 3.829 14.220 62.971 1.00 49.97 -0.079 N ATOM 426 HZ1 LYS 1 47 3.776 14.006 63.987 1.00 0.00 0.274 HD ATOM 427 HZ2 LYS 1 47 3.341 13.475 62.434 1.00 0.00 0.274 HD ATOM 428 HZ3 LYS 1 47 4.826 14.263 62.677 1.00 0.00 0.274 HD ATOM 429 C LYS 1 47 3.047 17.450 57.712 1.00 41.88 0.240 C ATOM 430 O LYS 1 47 2.930 18.652 57.447 1.00 43.41 -0.271 OA ATOM 431 N GLY 1 48 2.062 16.578 57.587 1.00 40.34 -0.351 N ATOM 432 HN GLY 1 48 2.267 15.608 57.719 1.00 0.00 0.163 HD ATOM 433 CA GLY 1 48 0.705 16.993 57.266 1.00 42.41 0.225 C ATOM 434 C GLY 1 48 0.468 17.275 55.799 1.00 44.12 0.236 C ATOM 435 O GLY 1 48 -0.456 18.027 55.455 1.00 47.90 -0.272 OA ATOM 436 N THR 1 49 1.313 16.676 54.951 1.00 45.85 -0.344 N ATOM 437 HN THR 1 49 2.033 16.120 55.367 1.00 0.00 0.163 HD ATOM 438 CA THR 1 49 1.234 16.793 53.491 1.00 41.59 0.205 C ATOM 439 CB THR 1 49 2.524 17.418 52.923 1.00 39.65 0.146 C ATOM 440 OG1 THR 1 49 3.673 16.762 53.444 1.00 40.63 -0.393 OA ATOM 441 HG1 THR 1 49 4.428 17.188 53.060 1.00 0.00 0.210 HD ATOM 442 CG2 THR 1 49 2.616 18.891 53.316 1.00 39.52 0.042 C ATOM 443 C THR 1 49 1.004 15.432 52.833 1.00 42.70 0.243 C ATOM 444 O THR 1 49 1.144 14.401 53.501 1.00 42.52 -0.271 OA ATOM 445 N LYS 1 50 0.698 15.438 51.540 1.00 41.85 -0.346 N ATOM 446 HN LYS 1 50 0.691 16.320 51.070 1.00 0.00 0.163 HD ATOM 447 CA LYS 1 50 0.379 14.222 50.803 1.00 42.70 0.176 C ATOM 448 CB LYS 1 50 -0.457 14.614 49.580 1.00 44.96 0.035 C ATOM 449 CG LYS 1 50 -1.860 15.099 49.903 1.00 49.39 0.004 C ATOM 450 CD LYS 1 50 -2.664 15.666 48.726 1.00 51.08 0.027 C ATOM 451 CE LYS 1 50 -4.143 15.786 49.112 1.00 53.35 0.229 C ATOM 452 NZ LYS 1 50 -4.727 17.141 48.885 1.00 58.27 -0.079 N ATOM 453 HZ1 LYS 1 50 -5.727 17.140 49.170 1.00 0.00 0.274 HD ATOM 454 HZ2 LYS 1 50 -4.206 17.842 49.450 1.00 0.00 0.274 HD ATOM 455 HZ3 LYS 1 50 -4.654 17.385 47.877 1.00 0.00 0.274 HD ATOM 456 C LYS 1 50 1.565 13.355 50.364 1.00 41.63 0.241 C ATOM 457 O LYS 1 50 1.331 12.268 49.821 1.00 42.82 -0.271 OA ATOM 458 N VAL 1 51 2.789 13.832 50.626 1.00 39.03 -0.346 N ATOM 459 HN VAL 1 51 2.856 14.686 51.142 1.00 0.00 0.163 HD ATOM 460 CA VAL 1 51 4.033 13.187 50.208 1.00 39.15 0.180 C ATOM 461 CB VAL 1 51 5.235 14.218 50.387 1.00 40.53 0.009 C ATOM 462 CG1 VAL 1 51 5.228 14.753 51.791 1.00 40.23 0.012 C ATOM 463 CG2 VAL 1 51 6.613 13.581 50.212 1.00 40.44 0.012 C ATOM 464 C VAL 1 51 4.303 11.879 50.945 1.00 41.33 0.241 C ATOM 465 O VAL 1 51 4.001 11.741 52.137 1.00 43.84 -0.271 OA ATOM 466 N LEU 1 52 4.805 10.921 50.161 1.00 41.08 -0.346 N ATOM 467 HN LEU 1 52 4.906 11.120 49.187 1.00 0.00 0.163 HD ATOM 468 CA LEU 1 52 5.214 9.606 50.636 1.00 38.41 0.177 C ATOM 469 CB LEU 1 52 4.793 8.514 49.657 1.00 39.44 0.038 C ATOM 470 CG LEU 1 52 3.404 8.528 49.013 1.00 40.90 -0.020 C ATOM 471 CD1 LEU 1 52 3.317 7.304 48.118 1.00 38.71 0.009 C ATOM 472 CD2 LEU 1 52 2.299 8.502 50.049 1.00 40.85 0.009 C ATOM 473 C LEU 1 52 6.743 9.605 50.749 1.00 36.13 0.240 C ATOM 474 O LEU 1 52 7.428 10.397 50.091 1.00 39.38 -0.271 OA ATOM 475 N GLY 1 53 7.278 8.709 51.565 1.00 31.66 -0.351 N ATOM 476 HN GLY 1 53 6.650 8.103 52.053 1.00 0.00 0.163 HD ATOM 477 CA GLY 1 53 8.708 8.581 51.769 1.00 27.05 0.225 C ATOM 478 C GLY 1 53 9.119 7.218 51.270 1.00 29.78 0.236 C ATOM 479 O GLY 1 53 8.260 6.339 51.144 1.00 32.52 -0.272 OA ATOM 480 N ALA 1 54 10.370 7.020 50.916 1.00 29.20 -0.347 N ATOM 481 HN ALA 1 54 11.007 7.789 50.975 1.00 0.00 0.163 HD ATOM 482 CA ALA 1 54 10.840 5.729 50.448 1.00 28.41 0.172 C ATOM 483 CB ALA 1 54 11.011 5.755 48.939 1.00 26.35 0.042 C ATOM 484 C ALA 1 54 12.160 5.515 51.153 1.00 28.70 0.240 C ATOM 485 O ALA 1 54 12.848 6.455 51.577 1.00 24.57 -0.271 OA ATOM 486 N HSE 1 55 12.420 4.243 51.386 1.00 29.90 -0.346 N ATOM 487 HN HSE 1 55 11.766 3.543 51.100 1.00 0.00 0.163 HD ATOM 488 CA HSE 1 55 13.649 3.852 52.055 1.00 31.89 0.182 C ATOM 489 CB HSE 1 55 13.319 3.197 53.388 1.00 32.45 0.095 C ATOM 490 CG HSE 1 55 13.173 4.225 54.459 1.00 36.48 0.053 A ATOM 491 ND1 HSE 1 55 11.973 4.555 55.049 1.00 36.17 -0.247 NA ATOM 492 CE1 HSE 1 55 12.150 5.502 55.942 1.00 38.67 0.207 C ATOM 493 NE2 HSE 1 55 13.437 5.800 55.949 1.00 38.86 -0.359 N ATOM 494 HE2 HSE 1 55 13.822 6.485 56.535 1.00 0.00 0.166 HD ATOM 495 CD2 HSE 1 55 14.102 5.025 55.042 1.00 38.31 0.116 A ATOM 496 C HSE 1 55 14.541 2.942 51.242 1.00 31.89 0.241 C ATOM 497 O HSE 1 55 15.565 2.462 51.735 1.00 33.94 -0.271 OA ATOM 498 N SER 1 56 14.153 2.743 49.991 1.00 31.03 -0.344 N ATOM 499 HN SER 1 56 13.263 3.102 49.710 1.00 0.00 0.163 HD ATOM 500 CA SER 1 56 14.973 2.031 49.038 1.00 30.24 0.200 C ATOM 501 CB SER 1 56 14.818 0.515 49.201 1.00 27.90 0.199 C ATOM 502 OG SER 1 56 13.495 0.043 49.009 1.00 29.85 -0.398 OA ATOM 503 HG SER 1 56 13.520 -0.896 49.133 1.00 0.00 0.209 HD ATOM 504 C SER 1 56 14.452 2.471 47.680 1.00 33.44 0.243 C ATOM 505 O SER 1 56 13.274 2.840 47.543 1.00 29.26 -0.271 OA ATOM 506 N LEU 1 57 15.330 2.284 46.709 1.00 35.58 -0.346 N ATOM 507 HN LEU 1 57 16.219 1.907 46.964 1.00 0.00 0.163 HD ATOM 508 CA LEU 1 57 15.111 2.580 45.309 1.00 36.72 0.177 C ATOM 509 CB LEU 1 57 16.426 2.342 44.588 1.00 37.33 0.038 C ATOM 510 CG LEU 1 57 16.985 3.365 43.609 1.00 35.62 -0.020 C ATOM 511 CD1 LEU 1 57 16.604 4.781 43.976 1.00 31.27 0.009 C ATOM 512 CD2 LEU 1 57 18.498 3.163 43.611 1.00 35.10 0.009 C ATOM 513 C LEU 1 57 14.011 1.660 44.814 1.00 38.25 0.241 C ATOM 514 O LEU 1 57 13.033 2.148 44.250 1.00 41.24 -0.271 OA ATOM 515 N GLU 1 58 14.103 0.371 45.145 1.00 38.49 -0.346 N ATOM 516 HN GLU 1 58 14.880 0.082 45.705 1.00 0.00 0.163 HD ATOM 517 CA GLU 1 58 13.109 -0.615 44.715 1.00 38.08 0.177 C ATOM 518 CB GLU 1 58 13.533 -2.016 45.137 1.00 39.64 0.045 C ATOM 519 CG GLU 1 58 14.922 -2.528 44.762 1.00 42.49 0.116 C ATOM 520 CD GLU 1 58 16.055 -2.081 45.674 1.00 46.76 0.172 C ATOM 521 OE1 GLU 1 58 15.821 -1.862 46.881 1.00 52.21 -0.648 OA ATOM 522 OE2 GLU 1 58 17.205 -1.969 45.195 1.00 48.93 -0.648 OA ATOM 523 C GLU 1 58 11.710 -0.321 45.285 1.00 38.21 0.241 C ATOM 524 O GLU 1 58 10.687 -0.571 44.624 1.00 35.59 -0.271 OA ATOM 525 N GLU 1 59 11.685 0.255 46.500 1.00 36.83 -0.346 N ATOM 526 HN GLU 1 59 12.555 0.423 46.964 1.00 0.00 0.163 HD ATOM 527 CA GLU 1 59 10.426 0.637 47.150 1.00 33.38 0.177 C ATOM 528 CB GLU 1 59 10.636 0.957 48.616 1.00 34.54 0.045 C ATOM 529 CG GLU 1 59 9.433 1.357 49.460 1.00 30.15 0.116 C ATOM 530 CD GLU 1 59 9.811 1.849 50.843 1.00 33.28 0.172 C ATOM 531 OE1 GLU 1 59 10.967 1.663 51.292 1.00 34.02 -0.648 OA ATOM 532 OE2 GLU 1 59 8.933 2.437 51.504 1.00 36.29 -0.648 OA ATOM 533 C GLU 1 59 9.906 1.891 46.465 1.00 33.44 0.241 C ATOM 534 O GLU 1 59 8.713 1.938 46.169 1.00 34.06 -0.271 OA ATOM 535 N MET 1 60 10.793 2.851 46.156 1.00 36.27 -0.346 N ATOM 536 HN MET 1 60 11.754 2.670 46.364 1.00 0.00 0.163 HD ATOM 537 CA MET 1 60 10.410 4.120 45.541 1.00 34.01 0.177 C ATOM 538 CB MET 1 60 11.617 5.041 45.413 1.00 32.30 0.045 C ATOM 539 CG MET 1 60 11.288 6.376 44.789 1.00 35.35 0.076 C ATOM 540 SD MET 1 60 12.724 7.112 43.982 1.00 43.03 -0.173 SA ATOM 541 CE MET 1 60 13.089 5.957 42.660 1.00 39.55 0.089 C ATOM 542 C MET 1 60 9.828 3.843 44.160 1.00 37.31 0.241 C ATOM 543 O MET 1 60 8.807 4.454 43.816 1.00 39.12 -0.271 OA ATOM 544 N VAL 1 61 10.385 2.882 43.402 1.00 38.83 -0.346 N ATOM 545 HN VAL 1 61 11.176 2.377 43.746 1.00 0.00 0.163 HD ATOM 546 CA VAL 1 61 9.843 2.569 42.077 1.00 41.17 0.180 C ATOM 547 CB VAL 1 61 10.885 1.662 41.278 1.00 41.65 0.009 C ATOM 548 CG1 VAL 1 61 10.974 0.238 41.751 1.00 45.56 0.012 C ATOM 549 CG2 VAL 1 61 10.446 1.629 39.834 1.00 43.55 0.012 C ATOM 550 C VAL 1 61 8.443 1.927 42.209 1.00 39.38 0.241 C ATOM 551 O VAL 1 61 7.559 2.252 41.411 1.00 42.34 -0.271 OA ATOM 552 N SER 1 62 8.153 1.131 43.244 1.00 39.84 -0.344 N ATOM 553 HN SER 1 62 8.854 0.950 43.934 1.00 0.00 0.163 HD ATOM 554 CA SER 1 62 6.819 0.521 43.378 1.00 41.97 0.200 C ATOM 555 CB SER 1 62 6.837 -0.691 44.338 1.00 45.27 0.199 C ATOM 556 OG SER 1 62 7.902 -0.771 45.292 1.00 51.41 -0.398 OA ATOM 557 HG SER 1 62 7.761 -1.564 45.792 1.00 0.00 0.209 HD ATOM 558 C SER 1 62 5.740 1.482 43.851 1.00 39.34 0.243 C ATOM 559 O SER 1 62 4.543 1.209 43.680 1.00 40.66 -0.271 OA ATOM 560 N LYS 1 63 6.133 2.586 44.478 1.00 38.13 -0.346 N ATOM 561 HN LYS 1 63 7.108 2.706 44.666 1.00 0.00 0.163 HD ATOM 562 CA LYS 1 63 5.180 3.617 44.894 1.00 37.40 0.176 C ATOM 563 CB LYS 1 63 5.824 4.652 45.822 1.00 35.43 0.035 C ATOM 564 CG LYS 1 63 6.304 4.157 47.182 1.00 39.86 0.004 C ATOM 565 CD LYS 1 63 5.176 3.637 48.071 1.00 43.06 0.027 C ATOM 566 CE LYS 1 63 5.351 4.067 49.535 1.00 44.92 0.229 C ATOM 567 NZ LYS 1 63 6.614 3.570 50.152 1.00 45.76 -0.079 N ATOM 568 HZ1 LYS 1 63 6.669 3.895 51.138 1.00 0.00 0.274 HD ATOM 569 HZ2 LYS 1 63 6.625 2.530 50.129 1.00 0.00 0.274 HD ATOM 570 HZ3 LYS 1 63 7.428 3.938 49.619 1.00 0.00 0.274 HD ATOM 571 C LYS 1 63 4.603 4.369 43.699 1.00 38.04 0.241 C ATOM 572 O LYS 1 63 3.484 4.894 43.821 1.00 36.66 -0.271 OA ATOM 573 N LEU 1 64 5.286 4.353 42.553 1.00 39.38 -0.346 N ATOM 574 HN LEU 1 64 6.091 3.764 42.492 1.00 0.00 0.163 HD ATOM 575 CA LEU 1 64 4.921 5.150 41.384 1.00 38.85 0.177 C ATOM 576 CB LEU 1 64 6.170 5.438 40.562 1.00 38.42 0.038 C ATOM 577 CG LEU 1 64 7.190 6.332 41.262 1.00 38.79 -0.020 C ATOM 578 CD1 LEU 1 64 8.328 6.585 40.316 1.00 35.65 0.009 C ATOM 579 CD2 LEU 1 64 6.567 7.657 41.671 1.00 36.87 0.009 C ATOM 580 C LEU 1 64 3.863 4.641 40.438 1.00 38.37 0.241 C ATOM 581 O LEU 1 64 3.731 3.436 40.220 1.00 39.97 -0.271 OA ATOM 582 N LYS 1 65 3.075 5.604 39.975 1.00 40.05 -0.346 N ATOM 583 HN LYS 1 65 3.194 6.525 40.346 1.00 0.00 0.163 HD ATOM 584 CA LYS 1 65 2.060 5.358 38.958 1.00 43.85 0.176 C ATOM 585 CB LYS 1 65 1.104 6.548 38.745 1.00 39.97 0.035 C ATOM 586 CG LYS 1 65 0.095 6.818 39.840 1.00 40.50 0.004 C ATOM 587 CD LYS 1 65 -0.856 7.921 39.409 1.00 43.33 0.027 C ATOM 588 CE LYS 1 65 -1.909 8.253 40.458 1.00 46.02 0.229 C ATOM 589 NZ LYS 1 65 -1.355 8.921 41.671 1.00 48.84 -0.079 N ATOM 590 HZ1 LYS 1 65 -2.126 9.117 42.341 1.00 0.00 0.274 HD ATOM 591 HZ2 LYS 1 65 -0.655 8.297 42.121 1.00 0.00 0.274 HD ATOM 592 HZ3 LYS 1 65 -0.898 9.814 41.397 1.00 0.00 0.274 HD ATOM 593 C LYS 1 65 2.853 5.168 37.666 1.00 45.61 0.241 C ATOM 594 O LYS 1 65 3.977 5.684 37.503 1.00 48.26 -0.271 OA ATOM 595 N LYS 1 66 2.312 4.351 36.784 1.00 44.01 -0.346 N ATOM 596 HN LYS 1 66 1.468 3.855 36.988 1.00 0.00 0.163 HD ATOM 597 CA LYS 1 66 2.955 4.176 35.504 1.00 43.87 0.176 C ATOM 598 CB LYS 1 66 2.771 2.724 35.078 1.00 44.62 0.035 C ATOM 599 CG LYS 1 66 3.801 1.909 35.870 1.00 44.50 0.004 C ATOM 600 CD LYS 1 66 3.867 0.436 35.500 1.00 47.05 0.027 C ATOM 601 CE LYS 1 66 2.615 -0.333 35.901 1.00 49.66 0.229 C ATOM 602 NZ LYS 1 66 2.731 -1.777 35.553 1.00 53.36 -0.079 N ATOM 603 HZ1 LYS 1 66 1.863 -2.273 35.839 1.00 0.00 0.274 HD ATOM 604 HZ2 LYS 1 66 2.865 -1.876 34.527 1.00 0.00 0.274 HD ATOM 605 HZ3 LYS 1 66 3.546 -2.189 36.051 1.00 0.00 0.274 HD ATOM 606 C LYS 1 66 2.347 5.188 34.531 1.00 42.21 0.243 C ATOM 607 O LYS 1 66 1.124 5.379 34.595 1.00 42.12 -0.271 OA ATOM 608 N PRO 1 67 3.144 5.889 33.677 1.00 38.79 -0.337 N ATOM 609 CD PRO 1 67 2.735 7.029 32.839 1.00 37.66 0.127 C ATOM 610 CA PRO 1 67 4.612 5.778 33.532 1.00 35.73 0.179 C ATOM 611 CB PRO 1 67 4.983 6.557 32.293 1.00 35.07 0.037 C ATOM 612 CG PRO 1 67 3.655 6.821 31.675 1.00 37.74 0.022 C ATOM 613 C PRO 1 67 5.376 6.326 34.724 1.00 35.49 0.241 C ATOM 614 O PRO 1 67 5.150 7.478 35.089 1.00 39.81 -0.271 OA ATOM 615 N ARG 1 68 6.230 5.529 35.344 1.00 37.34 -0.346 N ATOM 616 HN ARG 1 68 6.287 4.578 35.040 1.00 0.00 0.163 HD ATOM 617 CA ARG 1 68 7.080 5.995 36.445 1.00 38.75 0.176 C ATOM 618 CB ARG 1 68 8.144 4.954 36.850 1.00 36.67 0.036 C ATOM 619 CG ARG 1 68 7.910 3.837 37.849 1.00 36.67 0.023 C ATOM 620 CD ARG 1 68 6.955 2.818 37.331 1.00 39.25 0.138 C ATOM 621 NE ARG 1 68 6.994 1.592 38.116 1.00 38.79 -0.227 N ATOM 622 HE ARG 1 68 6.708 1.606 39.074 1.00 0.00 0.177 HD ATOM 623 CZ ARG 1 68 7.393 0.424 37.636 1.00 40.97 0.665 C ATOM 624 NH1 ARG 1 68 7.794 0.307 36.373 1.00 40.61 -0.235 N ATOM 625 1HH1 ARG 1 68 8.093 -0.581 36.023 1.00 0.00 0.174 HD ATOM 626 2HH1 ARG 1 68 7.797 1.107 35.773 1.00 0.00 0.174 HD ATOM 627 NH2 ARG 1 68 7.375 -0.643 38.425 1.00 40.51 -0.235 N ATOM 628 1HH2 ARG 1 68 7.674 -1.530 38.073 1.00 0.00 0.174 HD ATOM 629 2HH2 ARG 1 68 7.062 -0.560 39.371 1.00 0.00 0.174 HD ATOM 630 C ARG 1 68 7.847 7.270 36.052 1.00 39.48 0.241 C ATOM 631 O ARG 1 68 8.665 7.237 35.121 1.00 39.28 -0.271 OA ATOM 632 N ARG 1 69 7.502 8.395 36.668 1.00 38.03 -0.346 N ATOM 633 HN ARG 1 69 6.704 8.383 37.270 1.00 0.00 0.163 HD ATOM 634 CA ARG 1 69 8.254 9.631 36.486 1.00 33.64 0.176 C ATOM 635 CB ARG 1 69 7.292 10.801 36.364 1.00 33.94 0.036 C ATOM 636 CG ARG 1 69 6.495 10.796 35.086 1.00 33.64 0.023 C ATOM 637 CD ARG 1 69 5.215 11.568 35.271 1.00 36.75 0.138 C ATOM 638 NE ARG 1 69 4.114 10.662 34.986 1.00 40.89 -0.227 N ATOM 639 HE ARG 1 69 4.203 9.987 34.254 1.00 0.00 0.177 HD ATOM 640 CZ ARG 1 69 2.951 10.630 35.619 1.00 40.96 0.665 C ATOM 641 NH1 ARG 1 69 2.677 11.462 36.613 1.00 42.58 -0.235 N ATOM 642 1HH1 ARG 1 69 1.791 11.416 37.074 1.00 0.00 0.174 HD ATOM 643 2HH1 ARG 1 69 3.357 12.136 36.903 1.00 0.00 0.174 HD ATOM 644 NH2 ARG 1 69 2.044 9.741 35.238 1.00 46.26 -0.235 N ATOM 645 1HH2 ARG 1 69 1.159 9.699 35.702 1.00 0.00 0.174 HD ATOM 646 2HH2 ARG 1 69 2.245 9.112 34.487 1.00 0.00 0.174 HD ATOM 647 C ARG 1 69 9.156 9.826 37.697 1.00 32.66 0.241 C ATOM 648 O ARG 1 69 8.686 9.702 38.833 1.00 31.16 -0.271 OA ATOM 649 N ILE 1 70 10.442 10.081 37.508 1.00 34.39 -0.346 N ATOM 650 HN ILE 1 70 10.773 10.092 36.564 1.00 0.00 0.163 HD ATOM 651 CA ILE 1 70 11.368 10.340 38.603 1.00 32.15 0.180 C ATOM 652 CB ILE 1 70 11.994 8.931 39.079 1.00 31.90 0.013 C ATOM 653 CG2 ILE 1 70 12.419 8.073 37.898 1.00 35.89 0.012 C ATOM 654 CG1 ILE 1 70 13.130 9.190 40.080 1.00 29.29 0.002 C ATOM 655 CD1 ILE 1 70 13.779 7.900 40.582 1.00 0.00 0.005 C ATOM 656 C ILE 1 70 12.389 11.389 38.164 1.00 32.18 0.241 C ATOM 657 O ILE 1 70 12.919 11.384 37.051 1.00 32.38 -0.271 OA ATOM 658 N ILE 1 71 12.499 12.346 39.073 1.00 29.50 -0.346 N ATOM 659 HN ILE 1 71 11.925 12.208 39.880 1.00 0.00 0.163 HD ATOM 660 CA ILE 1 71 13.349 13.518 38.985 1.00 29.10 0.180 C ATOM 661 CB ILE 1 71 12.642 14.781 39.565 1.00 28.66 0.013 C ATOM 662 CG2 ILE 1 71 13.562 15.998 39.451 1.00 29.40 0.012 C ATOM 663 CG1 ILE 1 71 11.351 15.064 38.790 1.00 30.71 0.002 C ATOM 664 CD1 ILE 1 71 10.608 16.294 39.311 1.00 0.00 0.005 C ATOM 665 C ILE 1 71 14.604 13.232 39.815 1.00 32.86 0.241 C ATOM 666 O ILE 1 71 14.531 12.633 40.896 1.00 39.79 -0.271 OA ATOM 667 N LEU 1 72 15.751 13.657 39.320 1.00 33.74 -0.346 N ATOM 668 HN LEU 1 72 15.737 14.105 38.427 1.00 0.00 0.163 HD ATOM 669 CA LEU 1 72 17.032 13.515 39.991 1.00 33.81 0.177 C ATOM 670 CB LEU 1 72 18.087 12.825 39.119 1.00 35.16 0.038 C ATOM 671 CG LEU 1 72 17.916 11.480 38.421 1.00 37.15 -0.020 C ATOM 672 CD1 LEU 1 72 19.170 11.193 37.639 1.00 35.34 0.009 C ATOM 673 CD2 LEU 1 72 17.786 10.354 39.404 1.00 36.68 0.009 C ATOM 674 C LEU 1 72 17.490 14.964 40.201 1.00 34.97 0.241 C ATOM 675 O LEU 1 72 17.470 15.785 39.259 1.00 33.12 -0.271 OA ATOM 676 N LEU 1 73 17.875 15.270 41.431 1.00 32.04 -0.346 N ATOM 677 HN LEU 1 73 17.807 14.576 42.148 1.00 0.00 0.163 HD ATOM 678 CA LEU 1 73 18.389 16.574 41.764 1.00 30.65 0.177 C ATOM 679 CB LEU 1 73 17.290 17.388 42.448 1.00 30.77 0.038 C ATOM 680 CG LEU 1 73 17.299 18.908 42.214 1.00 31.71 -0.020 C ATOM 681 CD1 LEU 1 73 16.919 19.217 40.781 1.00 30.29 0.009 C ATOM 682 CD2 LEU 1 73 16.240 19.580 43.057 1.00 32.39 0.009 C ATOM 683 C LEU 1 73 19.572 16.311 42.681 1.00 32.05 0.241 C ATOM 684 O LEU 1 73 19.597 16.653 43.861 1.00 32.75 -0.271 OA ATOM 685 N VAL 1 74 20.580 15.673 42.097 1.00 37.07 -0.346 N ATOM 686 HN VAL 1 74 20.457 15.394 41.146 1.00 0.00 0.163 HD ATOM 687 CA VAL 1 74 21.863 15.345 42.739 1.00 38.50 0.180 C ATOM 688 CB VAL 1 74 22.196 13.810 42.628 1.00 32.09 0.009 C ATOM 689 CG1 VAL 1 74 21.227 13.072 43.511 1.00 28.87 0.012 C ATOM 690 CG2 VAL 1 74 22.029 13.256 41.237 1.00 30.65 0.012 C ATOM 691 C VAL 1 74 22.971 16.175 42.053 1.00 42.06 0.241 C ATOM 692 O VAL 1 74 22.673 16.866 41.051 1.00 41.48 -0.271 OA ATOM 693 N LYS 1 75 24.198 16.159 42.617 1.00 43.25 -0.346 N ATOM 694 HN LYS 1 75 24.323 15.612 43.445 1.00 0.00 0.163 HD ATOM 695 CA LYS 1 75 25.329 16.906 42.061 1.00 44.29 0.176 C ATOM 696 CB LYS 1 75 26.554 16.846 43.012 1.00 46.11 0.035 C ATOM 697 CG LYS 1 75 26.608 17.921 44.135 1.00 53.01 0.004 C ATOM 698 CD LYS 1 75 27.118 19.366 43.797 1.00 54.26 0.027 C ATOM 699 CE LYS 1 75 26.152 20.316 43.053 1.00 54.79 0.229 C ATOM 700 NZ LYS 1 75 26.720 20.969 41.827 1.00 52.00 -0.079 N ATOM 701 HZ1 LYS 1 75 26.001 21.585 41.398 1.00 0.00 0.274 HD ATOM 702 HZ2 LYS 1 75 27.551 21.537 42.090 1.00 0.00 0.274 HD ATOM 703 HZ3 LYS 1 75 27.002 20.237 41.144 1.00 0.00 0.274 HD ATOM 704 C LYS 1 75 25.679 16.308 40.699 1.00 41.97 0.241 C ATOM 705 O LYS 1 75 25.769 15.082 40.528 1.00 44.71 -0.271 OA ATOM 706 N ALA 1 76 25.793 17.207 39.740 1.00 38.65 -0.346 N ATOM 707 HN ALA 1 76 25.705 18.171 39.990 1.00 0.00 0.163 HD ATOM 708 CA ALA 1 76 26.039 16.839 38.356 1.00 36.17 0.172 C ATOM 709 CB ALA 1 76 25.982 18.087 37.515 1.00 34.78 0.042 C ATOM 710 C ALA 1 76 27.367 16.131 38.157 1.00 35.82 0.240 C ATOM 711 O ALA 1 76 28.352 16.476 38.805 1.00 35.07 -0.271 OA ATOM 712 N GLY 1 77 27.380 15.169 37.255 1.00 37.72 -0.351 N ATOM 713 HN GLY 1 77 26.511 14.967 36.802 1.00 0.00 0.163 HD ATOM 714 CA GLY 1 77 28.561 14.419 36.906 1.00 37.26 0.225 C ATOM 715 C GLY 1 77 28.288 12.946 37.072 1.00 40.05 0.236 C ATOM 716 O GLY 1 77 27.319 12.378 36.561 1.00 36.95 -0.272 OA ATOM 717 N GLN 1 78 29.132 12.333 37.877 1.00 42.66 -0.346 N ATOM 718 HN GLN 1 78 29.827 12.864 38.361 1.00 0.00 0.163 HD ATOM 719 CA GLN 1 78 29.061 10.895 38.066 1.00 47.45 0.177 C ATOM 720 CB GLN 1 78 30.318 10.440 38.829 1.00 55.97 0.044 C ATOM 721 CG GLN 1 78 30.581 8.936 38.904 1.00 62.26 0.105 C ATOM 722 CD GLN 1 78 31.152 8.299 37.641 1.00 67.50 0.215 C ATOM 723 OE1 GLN 1 78 32.288 7.835 37.684 1.00 71.35 -0.274 OA ATOM 724 NE2 GLN 1 78 30.499 8.188 36.492 1.00 66.21 -0.370 N ATOM 725 1HE2 GLN 1 78 30.945 7.756 35.708 1.00 0.00 0.159 HD ATOM 726 2HE2 GLN 1 78 29.565 8.537 36.417 1.00 0.00 0.159 HD ATOM 727 C GLN 1 78 27.790 10.458 38.808 1.00 44.61 0.241 C ATOM 728 O GLN 1 78 27.197 9.452 38.390 1.00 44.05 -0.271 OA ATOM 729 N ALA 1 79 27.338 11.217 39.812 1.00 39.45 -0.346 N ATOM 730 HN ALA 1 79 27.802 12.084 39.993 1.00 0.00 0.163 HD ATOM 731 CA ALA 1 79 26.203 10.816 40.635 1.00 35.19 0.172 C ATOM 732 CB ALA 1 79 25.951 11.902 41.654 1.00 29.18 0.042 C ATOM 733 C ALA 1 79 24.955 10.528 39.806 1.00 35.54 0.240 C ATOM 734 O ALA 1 79 24.354 9.467 40.003 1.00 37.89 -0.271 OA ATOM 735 N VAL 1 80 24.661 11.399 38.832 1.00 34.57 -0.346 N ATOM 736 HN VAL 1 80 25.244 12.206 38.747 1.00 0.00 0.163 HD ATOM 737 CA VAL 1 80 23.544 11.262 37.873 1.00 30.28 0.180 C ATOM 738 CB VAL 1 80 23.568 12.394 36.791 1.00 30.61 0.009 C ATOM 739 CG1 VAL 1 80 22.437 12.247 35.769 1.00 28.68 0.012 C ATOM 740 CG2 VAL 1 80 23.409 13.727 37.501 1.00 32.85 0.012 C ATOM 741 C VAL 1 80 23.628 9.911 37.152 1.00 31.71 0.241 C ATOM 742 O VAL 1 80 22.630 9.183 37.094 1.00 28.34 -0.271 OA ATOM 743 N ASP 1 81 24.824 9.569 36.671 1.00 31.22 -0.345 N ATOM 744 HN ASP 1 81 25.588 10.202 36.795 1.00 0.00 0.163 HD ATOM 745 CA ASP 1 81 25.035 8.306 35.976 1.00 31.99 0.186 C ATOM 746 CB ASP 1 81 26.407 8.258 35.354 1.00 29.51 0.147 C ATOM 747 CG ASP 1 81 26.371 8.985 34.042 1.00 34.36 0.175 C ATOM 748 OD1 ASP 1 81 25.528 8.632 33.184 1.00 38.14 -0.648 OA ATOM 749 OD2 ASP 1 81 27.181 9.913 33.871 1.00 36.79 -0.648 OA ATOM 750 C ASP 1 81 24.885 7.101 36.877 1.00 35.52 0.241 C ATOM 751 O ASP 1 81 24.287 6.104 36.479 1.00 31.58 -0.271 OA ATOM 752 N ASN 1 82 25.413 7.241 38.090 1.00 38.92 -0.346 N ATOM 753 HN ASN 1 82 25.868 8.106 38.304 1.00 0.00 0.163 HD ATOM 754 CA ASN 1 82 25.348 6.192 39.093 1.00 41.64 0.185 C ATOM 755 CB ASN 1 82 26.048 6.638 40.380 1.00 43.84 0.137 C ATOM 756 CG ASN 1 82 27.569 6.639 40.343 1.00 47.01 0.217 C ATOM 757 OD1 ASN 1 82 28.203 6.629 41.398 1.00 47.60 -0.274 OA ATOM 758 ND2 ASN 1 82 28.266 6.688 39.215 1.00 49.41 -0.370 N ATOM 759 1HD2 ASN 1 82 29.265 6.686 39.250 1.00 0.00 0.159 HD ATOM 760 2HD2 ASN 1 82 27.787 6.727 38.338 1.00 0.00 0.159 HD ATOM 761 C ASN 1 82 23.868 5.917 39.362 1.00 43.29 0.241 C ATOM 762 O ASN 1 82 23.420 4.769 39.260 1.00 48.17 -0.271 OA ATOM 763 N PHE 1 83 23.073 6.953 39.584 1.00 41.69 -0.346 N ATOM 764 HN PHE 1 83 23.469 7.871 39.585 1.00 0.00 0.163 HD ATOM 765 CA PHE 1 83 21.646 6.779 39.824 1.00 40.18 0.180 C ATOM 766 CB PHE 1 83 21.050 8.110 40.263 1.00 40.04 0.073 C ATOM 767 CG PHE 1 83 20.903 8.143 41.751 1.00 40.68 -0.056 A ATOM 768 CD1 PHE 1 83 20.028 7.241 42.389 1.00 43.76 0.007 A ATOM 769 CD2 PHE 1 83 21.641 9.058 42.520 1.00 41.93 0.007 A ATOM 770 CE1 PHE 1 83 19.891 7.253 43.777 1.00 43.48 0.001 A ATOM 771 CE2 PHE 1 83 21.508 9.077 43.912 1.00 43.85 0.001 A ATOM 772 CZ PHE 1 83 20.635 8.174 44.535 1.00 45.04 0.000 A ATOM 773 C PHE 1 83 20.888 6.226 38.621 1.00 43.20 0.241 C ATOM 774 O PHE 1 83 20.018 5.365 38.798 1.00 43.53 -0.271 OA ATOM 775 N ILE 1 84 21.238 6.692 37.419 1.00 43.13 -0.346 N ATOM 776 HN ILE 1 84 21.926 7.417 37.402 1.00 0.00 0.163 HD ATOM 777 CA ILE 1 84 20.672 6.199 36.166 1.00 45.19 0.180 C ATOM 778 CB ILE 1 84 21.333 6.964 34.961 1.00 44.86 0.013 C ATOM 779 CG2 ILE 1 84 21.137 6.237 33.625 1.00 43.93 0.012 C ATOM 780 CG1 ILE 1 84 20.674 8.356 34.879 1.00 43.34 0.002 C ATOM 781 CD1 ILE 1 84 21.233 9.207 33.738 1.00 0.00 0.005 C ATOM 782 C ILE 1 84 20.905 4.683 36.069 1.00 46.21 0.241 C ATOM 783 O ILE 1 84 19.941 3.933 35.863 1.00 45.47 -0.271 OA ATOM 784 N GLU 1 85 22.162 4.270 36.262 1.00 45.50 -0.346 N ATOM 785 HN GLU 1 85 22.834 4.986 36.452 1.00 0.00 0.163 HD ATOM 786 CA GLU 1 85 22.584 2.878 36.210 1.00 45.46 0.177 C ATOM 787 CB GLU 1 85 24.065 2.717 36.580 1.00 47.53 0.045 C ATOM 788 CG GLU 1 85 25.017 2.433 35.415 1.00 52.89 0.116 C ATOM 789 CD GLU 1 85 25.513 3.627 34.596 1.00 57.39 0.172 C ATOM 790 OE1 GLU 1 85 24.695 4.333 33.946 1.00 59.38 -0.648 OA ATOM 791 OE2 GLU 1 85 26.748 3.855 34.603 1.00 57.09 -0.648 OA ATOM 792 C GLU 1 85 21.764 2.039 37.164 1.00 45.41 0.241 C ATOM 793 O GLU 1 85 21.258 1.003 36.739 1.00 48.79 -0.271 OA ATOM 794 N LYS 1 86 21.573 2.479 38.406 1.00 44.63 -0.346 N ATOM 795 HN LYS 1 86 21.987 3.347 38.681 1.00 0.00 0.163 HD ATOM 796 CA LYS 1 86 20.772 1.718 39.368 1.00 41.37 0.176 C ATOM 797 CB LYS 1 86 20.872 2.325 40.778 1.00 43.78 0.035 C ATOM 798 CG LYS 1 86 21.994 1.899 41.720 1.00 45.91 0.004 C ATOM 799 CD LYS 1 86 23.357 2.478 41.392 1.00 51.34 0.027 C ATOM 800 CE LYS 1 86 24.077 2.968 42.650 1.00 51.78 0.229 C ATOM 801 NZ LYS 1 86 25.385 3.625 42.339 1.00 57.89 -0.079 N ATOM 802 HZ1 LYS 1 86 25.834 3.939 43.223 1.00 0.00 0.274 HD ATOM 803 HZ2 LYS 1 86 26.008 2.946 41.856 1.00 0.00 0.274 HD ATOM 804 HZ3 LYS 1 86 25.222 4.446 41.722 1.00 0.00 0.274 HD ATOM 805 C LYS 1 86 19.285 1.639 38.997 1.00 39.52 0.241 C ATOM 806 O LYS 1 86 18.667 0.598 39.203 1.00 38.41 -0.271 OA ATOM 807 N LEU 1 87 18.688 2.680 38.428 1.00 38.05 -0.346 N ATOM 808 HN LEU 1 87 19.243 3.475 38.184 1.00 0.00 0.163 HD ATOM 809 CA LEU 1 87 17.259 2.712 38.144 1.00 33.85 0.177 C ATOM 810 CB LEU 1 87 16.834 4.173 37.957 1.00 33.78 0.038 C ATOM 811 CG LEU 1 87 16.862 5.039 39.209 1.00 32.54 -0.020 C ATOM 812 CD1 LEU 1 87 16.965 6.492 38.825 1.00 33.54 0.009 C ATOM 813 CD2 LEU 1 87 15.612 4.773 40.025 1.00 32.39 0.009 C ATOM 814 C LEU 1 87 16.822 1.891 36.944 1.00 34.47 0.241 C ATOM 815 O LEU 1 87 15.741 1.304 36.974 1.00 33.45 -0.271 OA ATOM 816 N VAL 1 88 17.673 1.774 35.927 1.00 37.10 -0.346 N ATOM 817 HN VAL 1 88 18.592 2.158 36.012 1.00 0.00 0.163 HD ATOM 818 CA VAL 1 88 17.289 1.093 34.685 1.00 38.78 0.180 C ATOM 819 CB VAL 1 88 18.456 1.226 33.645 1.00 39.05 0.009 C ATOM 820 CG1 VAL 1 88 18.196 0.455 32.353 1.00 38.26 0.012 C ATOM 821 CG2 VAL 1 88 18.565 2.702 33.274 1.00 34.96 0.012 C ATOM 822 C VAL 1 88 16.872 -0.372 34.860 1.00 38.91 0.243 C ATOM 823 O VAL 1 88 15.776 -0.681 34.388 1.00 37.81 -0.271 OA ATOM 824 N PRO 1 89 17.553 -1.311 35.548 1.00 38.95 -0.337 N ATOM 825 CD PRO 1 89 18.836 -1.204 36.265 1.00 40.37 0.127 C ATOM 826 CA PRO 1 89 16.991 -2.640 35.806 1.00 39.94 0.179 C ATOM 827 CB PRO 1 89 18.046 -3.367 36.641 1.00 42.17 0.037 C ATOM 828 CG PRO 1 89 18.614 -2.200 37.377 1.00 42.35 0.022 C ATOM 829 C PRO 1 89 15.635 -2.612 36.493 1.00 39.89 0.241 C ATOM 830 O PRO 1 89 14.896 -3.581 36.315 1.00 40.42 -0.271 OA ATOM 831 N LEU 1 90 15.329 -1.542 37.237 1.00 39.27 -0.346 N ATOM 832 HN LEU 1 90 15.992 -0.796 37.297 1.00 0.00 0.163 HD ATOM 833 CA LEU 1 90 14.074 -1.419 37.961 1.00 38.10 0.177 C ATOM 834 CB LEU 1 90 14.219 -0.577 39.235 1.00 36.44 0.038 C ATOM 835 CG LEU 1 90 14.924 -1.136 40.473 1.00 38.91 -0.020 C ATOM 836 CD1 LEU 1 90 14.519 -2.583 40.747 1.00 38.66 0.009 C ATOM 837 CD2 LEU 1 90 16.404 -1.132 40.221 1.00 41.02 0.009 C ATOM 838 C LEU 1 90 12.944 -0.797 37.164 1.00 42.21 0.241 C ATOM 839 O LEU 1 90 11.805 -0.771 37.659 1.00 47.11 -0.271 OA ATOM 840 N LEU 1 91 13.195 -0.291 35.965 1.00 40.80 -0.346 N ATOM 841 HN LEU 1 91 14.103 -0.389 35.558 1.00 0.00 0.163 HD ATOM 842 CA LEU 1 91 12.140 0.408 35.247 1.00 40.59 0.177 C ATOM 843 CB LEU 1 91 12.655 1.798 34.843 1.00 43.02 0.038 C ATOM 844 CG LEU 1 91 12.940 2.818 35.952 1.00 44.83 -0.020 C ATOM 845 CD1 LEU 1 91 13.754 3.947 35.353 1.00 45.67 0.009 C ATOM 846 CD2 LEU 1 91 11.642 3.316 36.578 1.00 46.29 0.009 C ATOM 847 C LEU 1 91 11.548 -0.274 34.018 1.00 40.56 0.241 C ATOM 848 O LEU 1 91 12.192 -1.036 33.289 1.00 37.98 -0.271 OA ATOM 849 N ASP 1 92 10.269 -0.015 33.806 1.00 44.58 -0.346 N ATOM 850 HN ASP 1 92 9.760 0.514 34.484 1.00 0.00 0.163 HD ATOM 851 CA ASP 1 92 9.596 -0.489 32.602 1.00 47.51 0.186 C ATOM 852 CB ASP 1 92 8.067 -0.603 32.825 1.00 51.53 0.147 C ATOM 853 CG ASP 1 92 7.676 -1.946 33.429 1.00 54.12 0.175 C ATOM 854 OD1 ASP 1 92 8.133 -2.993 32.906 1.00 55.03 -0.648 OA ATOM 855 OD2 ASP 1 92 6.912 -1.966 34.420 1.00 53.97 -0.648 OA ATOM 856 C ASP 1 92 9.870 0.430 31.415 1.00 45.87 0.241 C ATOM 857 O ASP 1 92 10.298 1.590 31.531 1.00 47.26 -0.271 OA ATOM 858 N ILE 1 93 9.576 -0.152 30.269 1.00 42.77 -0.346 N ATOM 859 HN ILE 1 93 9.213 -1.083 30.291 1.00 0.00 0.163 HD ATOM 860 CA ILE 1 93 9.765 0.519 28.994 1.00 40.61 0.180 C ATOM 861 CB ILE 1 93 9.665 -0.576 27.883 1.00 39.39 0.013 C ATOM 862 CG2 ILE 1 93 9.956 0.003 26.513 1.00 39.47 0.012 C ATOM 863 CG1 ILE 1 93 10.690 -1.700 28.206 1.00 41.32 0.002 C ATOM 864 CD1 ILE 1 93 10.674 -2.828 27.174 1.00 0.00 0.005 C ATOM 865 C ILE 1 93 8.675 1.604 28.913 1.00 40.08 0.241 C ATOM 866 O ILE 1 93 7.485 1.344 29.146 1.00 39.25 -0.271 OA ATOM 867 N GLY 1 94 9.142 2.832 28.689 1.00 38.94 -0.351 N ATOM 868 HN GLY 1 94 10.127 2.950 28.561 1.00 0.00 0.163 HD ATOM 869 CA GLY 1 94 8.263 3.986 28.628 1.00 37.13 0.225 C ATOM 870 C GLY 1 94 8.309 4.863 29.880 1.00 38.59 0.236 C ATOM 871 O GLY 1 94 7.568 5.852 29.937 1.00 39.96 -0.272 OA ATOM 872 N ASP 1 95 9.141 4.504 30.872 1.00 38.61 -0.346 N ATOM 873 HN ASP 1 95 9.656 3.659 30.727 1.00 0.00 0.163 HD ATOM 874 CA ASP 1 95 9.322 5.263 32.109 1.00 39.84 0.186 C ATOM 875 CB ASP 1 95 9.783 4.290 33.225 1.00 41.15 0.147 C ATOM 876 CG ASP 1 95 8.667 3.404 33.797 1.00 40.13 0.175 C ATOM 877 OD1 ASP 1 95 7.463 3.641 33.539 1.00 38.41 -0.648 OA ATOM 878 OD2 ASP 1 95 8.995 2.467 34.547 1.00 37.21 -0.648 OA ATOM 879 C ASP 1 95 10.316 6.409 31.913 1.00 39.38 0.241 C ATOM 880 O ASP 1 95 11.222 6.306 31.081 1.00 42.71 -0.271 OA ATOM 881 N ILE 1 96 10.111 7.469 32.688 1.00 34.44 -0.346 N ATOM 882 HN ILE 1 96 9.473 7.319 33.443 1.00 0.00 0.163 HD ATOM 883 CA ILE 1 96 10.730 8.775 32.512 1.00 30.42 0.180 C ATOM 884 CB ILE 1 96 9.574 9.804 32.339 1.00 31.21 0.013 C ATOM 885 CG2 ILE 1 96 10.152 11.182 31.973 1.00 31.34 0.012 C ATOM 886 CG1 ILE 1 96 8.607 9.310 31.243 1.00 28.12 0.002 C ATOM 887 CD1 ILE 1 96 7.439 10.269 31.011 1.00 0.00 0.005 C ATOM 888 C ILE 1 96 11.684 9.224 33.616 1.00 27.98 0.241 C ATOM 889 O ILE 1 96 11.251 9.420 34.752 1.00 32.49 -0.271 OA ATOM 890 N ILE 1 97 12.957 9.411 33.355 1.00 25.35 -0.346 N ATOM 891 HN ILE 1 97 13.275 9.197 32.431 1.00 0.00 0.163 HD ATOM 892 CA ILE 1 97 13.904 9.911 34.352 1.00 25.75 0.180 C ATOM 893 CB ILE 1 97 15.236 9.104 34.330 1.00 23.86 0.013 C ATOM 894 CG2 ILE 1 97 16.263 9.681 35.315 1.00 24.11 0.012 C ATOM 895 CG1 ILE 1 97 14.911 7.655 34.702 1.00 21.22 0.002 C ATOM 896 CD1 ILE 1 97 16.149 6.757 34.715 1.00 0.00 0.005 C ATOM 897 C ILE 1 97 14.115 11.367 33.899 1.00 25.87 0.241 C ATOM 898 O ILE 1 97 14.132 11.676 32.697 1.00 30.71 -0.271 OA ATOM 899 N ILE 1 98 14.212 12.276 34.849 1.00 23.16 -0.346 N ATOM 900 HN ILE 1 98 14.221 11.953 35.795 1.00 0.00 0.163 HD ATOM 901 CA ILE 1 98 14.304 13.696 34.572 1.00 25.02 0.180 C ATOM 902 CB ILE 1 98 13.008 14.426 35.028 1.00 25.75 0.013 C ATOM 903 CG2 ILE 1 98 13.079 15.852 34.507 1.00 25.25 0.012 C ATOM 904 CG1 ILE 1 98 11.741 13.707 34.506 1.00 21.15 0.002 C ATOM 905 CD1 ILE 1 98 10.449 14.401 34.938 1.00 0.00 0.005 C ATOM 906 C ILE 1 98 15.492 14.196 35.380 1.00 26.78 0.241 C ATOM 907 O ILE 1 98 15.499 14.053 36.608 1.00 25.50 -0.271 OA ATOM 908 N ASP 1 99 16.531 14.737 34.775 1.00 30.05 -0.345 N ATOM 909 HN ASP 1 99 16.529 14.758 33.775 1.00 0.00 0.163 HD ATOM 910 CA ASP 1 99 17.669 15.299 35.514 1.00 28.42 0.186 C ATOM 911 CB ASP 1 99 18.970 14.921 34.796 1.00 28.16 0.147 C ATOM 912 CG ASP 1 99 20.214 15.681 35.201 1.00 24.74 0.175 C ATOM 913 OD1 ASP 1 99 20.404 15.974 36.400 1.00 24.55 -0.648 OA ATOM 914 OD2 ASP 1 99 21.004 15.992 34.295 1.00 26.84 -0.648 OA ATOM 915 C ASP 1 99 17.503 16.816 35.570 1.00 26.62 0.241 C ATOM 916 O ASP 1 99 17.579 17.474 34.517 1.00 24.60 -0.271 OA ATOM 917 N GLY 1 100 17.301 17.297 36.792 1.00 24.95 -0.351 N ATOM 918 HN GLY 1 100 17.269 16.644 37.548 1.00 0.00 0.163 HD ATOM 919 CA GLY 1 100 17.128 18.719 37.056 1.00 25.46 0.225 C ATOM 920 C GLY 1 100 18.375 19.458 37.524 1.00 20.96 0.235 C ATOM 921 O GLY 1 100 18.327 20.642 37.834 1.00 24.83 -0.272 OA ATOM 922 N GLY 1 101 19.492 18.771 37.674 1.00 25.21 -0.351 N ATOM 923 HN GLY 1 101 19.462 17.788 37.492 1.00 0.00 0.163 HD ATOM 924 CA GLY 1 101 20.743 19.393 38.090 1.00 24.79 0.225 C ATOM 925 C GLY 1 101 21.403 20.159 36.957 1.00 25.66 0.236 C ATOM 926 O GLY 1 101 21.101 19.955 35.769 1.00 24.35 -0.272 OA ATOM 927 N ASN 1 102 22.363 21.013 37.280 1.00 27.41 -0.346 N ATOM 928 HN ASN 1 102 22.617 21.121 38.241 1.00 0.00 0.163 HD ATOM 929 CA ASN 1 102 23.054 21.798 36.251 1.00 30.45 0.185 C ATOM 930 CB ASN 1 102 23.651 23.057 36.907 1.00 33.76 0.137 C ATOM 931 CG ASN 1 102 22.677 24.228 36.989 1.00 37.30 0.217 C ATOM 932 OD1 ASN 1 102 22.766 25.185 36.224 1.00 36.65 -0.274 OA ATOM 933 ND2 ASN 1 102 21.730 24.227 37.901 1.00 39.22 -0.370 N ATOM 934 1HD2 ASN 1 102 21.092 24.995 37.954 1.00 0.00 0.159 HD ATOM 935 2HD2 ASN 1 102 21.654 23.458 38.536 1.00 0.00 0.159 HD ATOM 936 C ASN 1 102 24.123 20.947 35.556 1.00 30.98 0.241 C ATOM 937 O ASN 1 102 25.313 20.927 35.853 1.00 29.20 -0.271 OA ATOM 938 N SER 1 103 23.612 20.078 34.709 1.00 30.98 -0.344 N ATOM 939 HN SER 1 103 22.618 20.054 34.599 1.00 0.00 0.163 HD ATOM 940 CA SER 1 103 24.444 19.170 33.944 1.00 30.20 0.200 C ATOM 941 CB SER 1 103 23.663 17.906 33.600 1.00 25.93 0.199 C ATOM 942 OG SER 1 103 23.365 17.165 34.768 1.00 26.99 -0.398 OA ATOM 943 HG SER 1 103 22.883 16.398 34.488 1.00 0.00 0.209 HD ATOM 944 C SER 1 103 24.809 19.910 32.674 1.00 32.06 0.243 C ATOM 945 O SER 1 103 24.014 20.750 32.231 1.00 36.28 -0.271 OA ATOM 946 N GLU 1 104 25.971 19.618 32.110 1.00 33.45 -0.346 N ATOM 947 HN GLU 1 104 26.624 19.005 32.555 1.00 0.00 0.163 HD ATOM 948 CA GLU 1 104 26.291 20.200 30.830 1.00 35.58 0.177 C ATOM 949 CB GLU 1 104 27.795 20.283 30.661 1.00 43.42 0.045 C ATOM 950 CG GLU 1 104 28.623 19.039 30.794 1.00 53.60 0.116 C ATOM 951 CD GLU 1 104 30.044 19.367 30.392 1.00 61.47 0.172 C ATOM 952 OE1 GLU 1 104 30.796 19.906 31.241 1.00 64.25 -0.648 OA ATOM 953 OE2 GLU 1 104 30.394 19.099 29.218 1.00 64.89 -0.648 OA ATOM 954 C GLU 1 104 25.645 19.356 29.735 1.00 33.03 0.241 C ATOM 955 O GLU 1 104 25.568 18.121 29.723 1.00 27.86 -0.271 OA ATOM 956 N TYR 1 105 25.234 20.126 28.760 1.00 31.93 -0.346 N ATOM 957 HN TYR 1 105 25.519 21.084 28.792 1.00 0.00 0.163 HD ATOM 958 CA TYR 1 105 24.409 19.659 27.671 1.00 28.19 0.180 C ATOM 959 CB TYR 1 105 24.194 20.846 26.729 1.00 24.77 0.073 C ATOM 960 CG TYR 1 105 25.339 21.285 25.830 1.00 19.64 -0.056 A ATOM 961 CD1 TYR 1 105 26.336 22.177 26.241 1.00 17.51 0.010 A ATOM 962 CE1 TYR 1 105 27.322 22.601 25.351 1.00 18.69 0.037 A ATOM 963 CD2 TYR 1 105 25.360 20.836 24.507 1.00 20.77 0.010 A ATOM 964 CE2 TYR 1 105 26.336 21.252 23.610 1.00 21.60 0.037 A ATOM 965 CZ TYR 1 105 27.314 22.136 24.035 1.00 21.28 0.065 A ATOM 966 OH TYR 1 105 28.205 22.608 23.105 1.00 21.05 -0.361 OA ATOM 967 HH TYR 1 105 28.050 22.180 22.273 1.00 0.00 0.217 HD ATOM 968 C TYR 1 105 24.910 18.435 26.914 1.00 27.75 0.241 C ATOM 969 O TYR 1 105 24.094 17.675 26.403 1.00 25.89 -0.271 OA ATOM 970 N ARG 1 106 26.214 18.192 26.833 1.00 32.23 -0.346 N ATOM 971 HN ARG 1 106 26.880 18.784 27.286 1.00 0.00 0.163 HD ATOM 972 CA ARG 1 106 26.673 17.038 26.067 1.00 35.35 0.176 C ATOM 973 CB ARG 1 106 28.133 17.283 25.656 1.00 39.34 0.036 C ATOM 974 CG ARG 1 106 28.092 17.995 24.304 1.00 46.15 0.023 C ATOM 975 CD ARG 1 106 29.412 18.376 23.677 1.00 52.79 0.138 C ATOM 976 NE ARG 1 106 30.044 19.414 24.476 1.00 59.20 -0.227 N ATOM 977 HE ARG 1 106 29.672 19.645 25.375 1.00 0.00 0.177 HD ATOM 978 CZ ARG 1 106 31.116 20.126 24.125 1.00 63.25 0.665 C ATOM 979 NH1 ARG 1 106 31.742 19.956 22.954 1.00 64.00 -0.235 N ATOM 980 1HH1 ARG 1 106 32.543 20.511 22.730 1.00 0.00 0.174 HD ATOM 981 2HH1 ARG 1 106 31.409 19.274 22.303 1.00 0.00 0.174 HD ATOM 982 NH2 ARG 1 106 31.574 21.021 24.994 1.00 64.22 -0.235 N ATOM 983 1HH2 ARG 1 106 32.376 21.574 24.767 1.00 0.00 0.174 HD ATOM 984 2HH2 ARG 1 106 31.117 21.142 25.875 1.00 0.00 0.174 HD ATOM 985 C ARG 1 106 26.483 15.701 26.780 1.00 33.53 0.241 C ATOM 986 O ARG 1 106 26.267 14.685 26.120 1.00 32.03 -0.271 OA ATOM 987 N ASP 1 107 26.392 15.721 28.108 1.00 33.07 -0.346 N ATOM 988 HN ASP 1 107 26.507 16.609 28.554 1.00 0.00 0.163 HD ATOM 989 CA ASP 1 107 26.136 14.521 28.922 1.00 29.94 0.186 C ATOM 990 CB ASP 1 107 26.462 14.801 30.395 1.00 34.78 0.147 C ATOM 991 CG ASP 1 107 27.950 14.832 30.680 1.00 37.94 0.175 C ATOM 992 OD1 ASP 1 107 28.693 15.597 30.035 1.00 42.50 -0.648 OA ATOM 993 OD2 ASP 1 107 28.390 14.073 31.562 1.00 46.76 -0.648 OA ATOM 994 C ASP 1 107 24.667 14.138 28.779 1.00 27.45 0.241 C ATOM 995 O ASP 1 107 24.294 12.971 28.636 1.00 26.70 -0.271 OA ATOM 996 N THR 1 108 23.842 15.166 28.763 1.00 26.75 -0.344 N ATOM 997 HN THR 1 108 24.240 16.076 28.881 1.00 0.00 0.163 HD ATOM 998 CA THR 1 108 22.419 15.025 28.585 1.00 25.29 0.205 C ATOM 999 CB THR 1 108 21.795 16.431 28.674 1.00 25.09 0.146 C ATOM 1000 OG1 THR 1 108 22.247 17.010 29.906 1.00 23.74 -0.393 OA ATOM 1001 HG1 THR 1 108 21.862 17.875 29.958 1.00 0.00 0.210 HD ATOM 1002 CG2 THR 1 108 20.269 16.419 28.652 1.00 25.03 0.042 C ATOM 1003 C THR 1 108 22.117 14.350 27.253 1.00 28.86 0.243 C ATOM 1004 O THR 1 108 21.284 13.438 27.265 1.00 34.45 -0.271 OA ATOM 1005 N MET 1 109 22.766 14.695 26.133 1.00 28.43 -0.346 N ATOM 1006 HN MET 1 109 23.478 15.397 26.156 1.00 0.00 0.163 HD ATOM 1007 CA MET 1 109 22.432 14.041 24.869 1.00 30.84 0.177 C ATOM 1008 CB MET 1 109 22.952 14.829 23.664 1.00 33.45 0.045 C ATOM 1009 CG MET 1 109 24.255 15.563 23.719 1.00 37.66 0.076 C ATOM 1010 SD MET 1 109 24.298 16.931 22.546 1.00 43.56 -0.173 SA ATOM 1011 CE MET 1 109 23.285 18.187 23.317 1.00 45.26 0.089 C ATOM 1012 C MET 1 109 22.941 12.626 24.781 1.00 26.76 0.241 C ATOM 1013 O MET 1 109 22.272 11.811 24.156 1.00 30.38 -0.271 OA ATOM 1014 N ARG 1 110 24.015 12.341 25.496 1.00 27.44 -0.346 N ATOM 1015 HN ARG 1 110 24.424 13.108 25.989 1.00 0.00 0.163 HD ATOM 1016 CA ARG 1 110 24.612 11.010 25.598 1.00 30.76 0.176 C ATOM 1017 CB ARG 1 110 25.915 11.093 26.409 1.00 32.76 0.036 C ATOM 1018 CG ARG 1 110 26.802 9.857 26.401 1.00 39.34 0.023 C ATOM 1019 CD ARG 1 110 27.816 9.852 27.541 1.00 43.37 0.138 C ATOM 1020 NE ARG 1 110 27.129 9.600 28.807 1.00 45.49 -0.227 N ATOM 1021 HE ARG 1 110 26.405 8.911 28.851 1.00 0.00 0.177 HD ATOM 1022 CZ ARG 1 110 27.355 10.203 29.975 1.00 46.70 0.665 C ATOM 1023 NH1 ARG 1 110 28.276 11.147 30.168 1.00 47.02 -0.235 N ATOM 1024 1HH1 ARG 1 110 28.390 11.556 31.073 1.00 0.00 0.174 HD ATOM 1025 2HH1 ARG 1 110 28.853 11.446 29.408 1.00 0.00 0.174 HD ATOM 1026 NH2 ARG 1 110 26.568 9.872 30.974 1.00 47.64 -0.235 N ATOM 1027 1HH2 ARG 1 110 26.695 10.295 31.871 1.00 0.00 0.174 HD ATOM 1028 2HH2 ARG 1 110 25.843 9.197 30.837 1.00 0.00 0.174 HD ATOM 1029 C ARG 1 110 23.613 10.101 26.311 1.00 31.19 0.241 C ATOM 1030 O ARG 1 110 23.136 9.084 25.787 1.00 29.35 -0.271 OA ATOM 1031 N ARG 1 111 23.244 10.569 27.491 1.00 28.37 -0.346 N ATOM 1032 HN ARG 1 111 23.620 11.440 27.807 1.00 0.00 0.163 HD ATOM 1033 CA ARG 1 111 22.310 9.843 28.326 1.00 27.62 0.176 C ATOM 1034 CB ARG 1 111 22.117 10.590 29.653 1.00 24.69 0.036 C ATOM 1035 CG ARG 1 111 23.357 10.642 30.520 1.00 21.47 0.023 C ATOM 1036 CD ARG 1 111 23.148 11.581 31.683 1.00 22.90 0.138 C ATOM 1037 NE ARG 1 111 24.358 11.647 32.494 1.00 26.23 -0.227 N ATOM 1038 HE ARG 1 111 24.942 10.840 32.582 1.00 0.00 0.177 HD ATOM 1039 CZ ARG 1 111 24.784 12.721 33.159 1.00 27.60 0.665 C ATOM 1040 NH1 ARG 1 111 24.121 13.877 33.158 1.00 25.82 -0.235 N ATOM 1041 1HH1 ARG 1 111 24.477 14.658 33.671 1.00 0.00 0.174 HD ATOM 1042 2HH1 ARG 1 111 23.267 13.963 32.644 1.00 0.00 0.174 HD ATOM 1043 NH2 ARG 1 111 25.954 12.658 33.775 1.00 27.54 -0.235 N ATOM 1044 1HH2 ARG 1 111 26.296 13.450 34.281 1.00 0.00 0.174 HD ATOM 1045 2HH2 ARG 1 111 26.496 11.818 33.735 1.00 0.00 0.174 HD ATOM 1046 C ARG 1 111 20.974 9.669 27.628 1.00 27.65 0.241 C ATOM 1047 O ARG 1 111 20.400 8.590 27.709 1.00 30.96 -0.271 OA ATOM 1048 N CYS 1 112 20.505 10.680 26.912 1.00 29.07 -0.345 N ATOM 1049 HN CYS 1 112 21.064 11.506 26.838 1.00 0.00 0.163 HD ATOM 1050 CA CYS 1 112 19.216 10.618 26.241 1.00 33.36 0.185 C ATOM 1051 CB CYS 1 112 18.937 12.012 25.677 1.00 32.01 0.105 C ATOM 1052 SG CYS 1 112 17.251 12.309 25.092 1.00 42.75 -0.180 SA ATOM 1053 HG CYS 1 112 17.154 13.558 24.630 1.00 0.00 0.101 HD ATOM 1054 C CYS 1 112 19.209 9.538 25.150 1.00 35.70 0.241 C ATOM 1055 O CYS 1 112 18.252 8.762 25.103 1.00 31.98 -0.271 OA ATOM 1056 N ARG 1 113 20.250 9.458 24.306 1.00 39.97 -0.346 N ATOM 1057 HN ARG 1 113 20.977 10.132 24.438 1.00 0.00 0.163 HD ATOM 1058 CA ARG 1 113 20.364 8.467 23.242 1.00 45.06 0.176 C ATOM 1059 CB ARG 1 113 21.622 8.813 22.441 1.00 51.91 0.036 C ATOM 1060 CG ARG 1 113 21.764 8.277 21.023 1.00 59.89 0.023 C ATOM 1061 CD ARG 1 113 22.644 9.233 20.216 1.00 69.99 0.138 C ATOM 1062 NE ARG 1 113 22.031 10.564 20.000 1.00 79.98 -0.227 N ATOM 1063 HE ARG 1 113 21.230 10.652 19.408 1.00 0.00 0.177 HD ATOM 1064 CZ ARG 1 113 22.440 11.730 20.529 1.00 84.24 0.665 C ATOM 1065 NH1 ARG 1 113 23.497 11.789 21.343 1.00 86.74 -0.235 N ATOM 1066 1HH1 ARG 1 113 23.785 12.667 21.726 1.00 0.00 0.174 HD ATOM 1067 2HH1 ARG 1 113 24.001 10.955 21.570 1.00 0.00 0.174 HD ATOM 1068 NH2 ARG 1 113 21.797 12.864 20.237 1.00 86.76 -0.235 N ATOM 1069 1HH2 ARG 1 113 22.105 13.729 20.633 1.00 0.00 0.174 HD ATOM 1070 2HH2 ARG 1 113 21.008 12.848 19.623 1.00 0.00 0.174 HD ATOM 1071 C ARG 1 113 20.426 7.059 23.852 1.00 45.80 0.241 C ATOM 1072 O ARG 1 113 19.566 6.215 23.540 1.00 45.16 -0.271 OA ATOM 1073 N ASP 1 114 21.374 6.853 24.773 1.00 42.88 -0.346 N ATOM 1074 HN ASP 1 114 21.993 7.611 24.978 1.00 0.00 0.163 HD ATOM 1075 CA ASP 1 114 21.528 5.579 25.473 1.00 43.29 0.186 C ATOM 1076 CB ASP 1 114 22.596 5.687 26.592 1.00 46.98 0.147 C ATOM 1077 CG ASP 1 114 24.032 5.905 26.129 1.00 52.64 0.175 C ATOM 1078 OD1 ASP 1 114 24.277 6.113 24.914 1.00 55.18 -0.648 OA ATOM 1079 OD2 ASP 1 114 24.932 5.881 27.005 1.00 57.16 -0.648 OA ATOM 1080 C ASP 1 114 20.217 5.105 26.105 1.00 39.97 0.241 C ATOM 1081 O ASP 1 114 19.739 4.008 25.795 1.00 44.20 -0.271 OA ATOM 1082 N LEU 1 115 19.590 5.907 26.940 1.00 33.60 -0.346 N ATOM 1083 HN LEU 1 115 19.975 6.808 27.139 1.00 0.00 0.163 HD ATOM 1084 CA LEU 1 115 18.351 5.504 27.574 1.00 32.21 0.177 C ATOM 1085 CB LEU 1 115 17.926 6.555 28.590 1.00 28.35 0.038 C ATOM 1086 CG LEU 1 115 18.772 6.694 29.844 1.00 25.47 -0.020 C ATOM 1087 CD1 LEU 1 115 18.021 7.609 30.771 1.00 26.93 0.009 C ATOM 1088 CD2 LEU 1 115 18.949 5.378 30.575 1.00 23.00 0.009 C ATOM 1089 C LEU 1 115 17.247 5.291 26.543 1.00 35.49 0.241 C ATOM 1090 O LEU 1 115 16.512 4.311 26.696 1.00 35.79 -0.271 OA ATOM 1091 N LYS 1 116 17.184 6.101 25.471 1.00 38.04 -0.346 N ATOM 1092 HN LYS 1 116 17.879 6.817 25.415 1.00 0.00 0.163 HD ATOM 1093 CA LYS 1 116 16.174 5.983 24.417 1.00 38.92 0.176 C ATOM 1094 CB LYS 1 116 16.417 6.961 23.259 1.00 41.44 0.035 C ATOM 1095 CG LYS 1 116 15.502 6.932 22.024 1.00 41.33 0.004 C ATOM 1096 CD LYS 1 116 15.923 8.076 21.095 1.00 44.67 0.027 C ATOM 1097 CE LYS 1 116 15.107 8.216 19.808 1.00 46.98 0.229 C ATOM 1098 NZ LYS 1 116 13.685 8.617 20.026 1.00 48.89 -0.079 N ATOM 1099 HZ1 LYS 1 116 13.201 8.690 19.108 1.00 0.00 0.274 HD ATOM 1100 HZ2 LYS 1 116 13.209 7.902 20.613 1.00 0.00 0.274 HD ATOM 1101 HZ3 LYS 1 116 13.655 9.538 20.508 1.00 0.00 0.274 HD ATOM 1102 C LYS 1 116 16.195 4.580 23.846 1.00 39.40 0.241 C ATOM 1103 O LYS 1 116 15.117 3.974 23.775 1.00 39.19 -0.271 OA ATOM 1104 N ASP 1 117 17.352 4.012 23.507 1.00 38.56 -0.346 N ATOM 1105 HN ASP 1 117 18.251 4.436 23.617 1.00 0.00 0.163 HD ATOM 1106 CA ASP 1 117 17.247 2.680 22.940 1.00 46.12 0.186 C ATOM 1107 CB ASP 1 117 18.411 2.405 21.948 1.00 50.68 0.147 C ATOM 1108 CG ASP 1 117 19.834 2.481 22.434 1.00 57.26 0.175 C ATOM 1109 OD1 ASP 1 117 20.251 1.560 23.161 1.00 65.08 -0.648 OA ATOM 1110 OD2 ASP 1 117 20.544 3.438 22.055 1.00 61.86 -0.648 OA ATOM 1111 C ASP 1 117 17.146 1.596 24.012 1.00 47.17 0.241 C ATOM 1112 O ASP 1 117 16.983 0.421 23.670 1.00 54.25 -0.271 OA ATOM 1113 N LYS 1 118 17.178 1.936 25.296 1.00 43.10 -0.346 N ATOM 1114 HN LYS 1 118 17.436 2.864 25.564 1.00 0.00 0.163 HD ATOM 1115 CA LYS 1 118 16.836 0.952 26.323 1.00 39.68 0.176 C ATOM 1116 CB LYS 1 118 17.692 1.158 27.573 1.00 40.49 0.035 C ATOM 1117 CG LYS 1 118 19.160 0.857 27.345 1.00 44.73 0.004 C ATOM 1118 CD LYS 1 118 19.918 1.288 28.592 1.00 48.39 0.027 C ATOM 1119 CE LYS 1 118 21.441 1.129 28.491 1.00 54.46 0.229 C ATOM 1120 NZ LYS 1 118 22.125 2.173 27.665 1.00 55.51 -0.079 N ATOM 1121 HZ1 LYS 1 118 23.148 1.989 27.651 1.00 0.00 0.274 HD ATOM 1122 HZ2 LYS 1 118 21.755 2.144 26.694 1.00 0.00 0.274 HD ATOM 1123 HZ3 LYS 1 118 21.947 3.112 28.076 1.00 0.00 0.274 HD ATOM 1124 C LYS 1 118 15.341 1.110 26.655 1.00 36.25 0.240 C ATOM 1125 O LYS 1 118 14.841 0.480 27.590 1.00 35.24 -0.271 OA ATOM 1126 N GLY 1 119 14.606 1.941 25.912 1.00 34.19 -0.351 N ATOM 1127 HN GLY 1 119 15.080 2.435 25.183 1.00 0.00 0.163 HD ATOM 1128 CA GLY 1 119 13.177 2.149 26.118 1.00 32.68 0.225 C ATOM 1129 C GLY 1 119 12.810 3.144 27.216 1.00 34.19 0.236 C ATOM 1130 O GLY 1 119 11.613 3.395 27.427 1.00 34.94 -0.272 OA ATOM 1131 N ILE 1 120 13.787 3.741 27.894 1.00 35.94 -0.346 N ATOM 1132 HN ILE 1 120 14.716 3.520 27.595 1.00 0.00 0.163 HD ATOM 1133 CA ILE 1 120 13.581 4.672 29.016 1.00 34.66 0.180 C ATOM 1134 CB ILE 1 120 14.712 4.503 30.087 1.00 31.74 0.013 C ATOM 1135 CG2 ILE 1 120 14.482 5.469 31.230 1.00 29.28 0.012 C ATOM 1136 CG1 ILE 1 120 14.737 3.052 30.619 1.00 31.17 0.002 C ATOM 1137 CD1 ILE 1 120 15.824 2.828 31.670 1.00 0.00 0.005 C ATOM 1138 C ILE 1 120 13.629 6.084 28.426 1.00 33.66 0.241 C ATOM 1139 O ILE 1 120 14.575 6.398 27.707 1.00 33.69 -0.271 OA ATOM 1140 N LEU 1 121 12.636 6.920 28.706 1.00 31.79 -0.346 N ATOM 1141 HN LEU 1 121 11.911 6.599 29.314 1.00 0.00 0.163 HD ATOM 1142 CA LEU 1 121 12.538 8.282 28.179 1.00 28.92 0.177 C ATOM 1143 CB LEU 1 121 11.062 8.608 27.998 1.00 29.40 0.038 C ATOM 1144 CG LEU 1 121 10.186 8.026 26.862 1.00 29.93 -0.020 C ATOM 1145 CD1 LEU 1 121 10.493 6.575 26.514 1.00 31.39 0.009 C ATOM 1146 CD2 LEU 1 121 8.752 8.153 27.349 1.00 31.33 0.009 C ATOM 1147 C LEU 1 121 13.211 9.300 29.108 1.00 29.88 0.241 C ATOM 1148 O LEU 1 121 12.852 9.444 30.282 1.00 28.08 -0.271 OA ATOM 1149 N PHE 1 122 14.212 9.992 28.603 1.00 31.28 -0.346 N ATOM 1150 HN PHE 1 122 14.444 9.823 27.645 1.00 0.00 0.163 HD ATOM 1151 CA PHE 1 122 14.973 10.969 29.371 1.00 30.33 0.180 C ATOM 1152 CB PHE 1 122 16.463 10.651 29.192 1.00 26.77 0.073 C ATOM 1153 CG PHE 1 122 17.427 11.353 30.109 1.00 26.02 -0.056 A ATOM 1154 CD1 PHE 1 122 17.499 11.014 31.468 1.00 22.46 0.007 A ATOM 1155 CD2 PHE 1 122 18.279 12.361 29.610 1.00 28.51 0.007 A ATOM 1156 CE1 PHE 1 122 18.407 11.664 32.302 1.00 26.59 0.001 A ATOM 1157 CE2 PHE 1 122 19.182 13.008 30.453 1.00 27.78 0.001 A ATOM 1158 CZ PHE 1 122 19.247 12.656 31.800 1.00 27.21 0.000 A ATOM 1159 C PHE 1 122 14.698 12.427 29.006 1.00 31.45 0.241 C ATOM 1160 O PHE 1 122 14.440 12.792 27.851 1.00 29.10 -0.271 OA ATOM 1161 N VAL 1 123 14.763 13.246 30.044 1.00 29.84 -0.346 N ATOM 1162 HN VAL 1 123 14.881 12.860 30.959 1.00 0.00 0.163 HD ATOM 1163 CA VAL 1 123 14.668 14.679 29.895 1.00 27.78 0.180 C ATOM 1164 CB VAL 1 123 13.164 15.149 30.045 1.00 24.21 0.009 C ATOM 1165 CG1 VAL 1 123 12.444 14.331 31.036 1.00 22.78 0.012 C ATOM 1166 CG2 VAL 1 123 13.105 16.594 30.468 1.00 25.08 0.012 C ATOM 1167 C VAL 1 123 15.571 15.349 30.928 1.00 28.02 0.241 C ATOM 1168 O VAL 1 123 15.597 14.993 32.108 1.00 28.69 -0.271 OA ATOM 1169 N GLY 1 124 16.373 16.273 30.414 1.00 25.44 -0.351 N ATOM 1170 HN GLY 1 124 16.403 16.384 29.421 1.00 0.00 0.163 HD ATOM 1171 CA GLY 1 124 17.186 17.103 31.247 1.00 25.15 0.225 C ATOM 1172 C GLY 1 124 16.496 18.455 31.328 1.00 26.98 0.236 C ATOM 1173 O GLY 1 124 16.282 19.114 30.293 1.00 30.28 -0.272 OA ATOM 1174 N SER 1 125 16.129 18.855 32.524 1.00 21.87 -0.344 N ATOM 1175 HN SER 1 125 16.281 18.275 33.325 1.00 0.00 0.163 HD ATOM 1176 CA SER 1 125 15.500 20.145 32.681 1.00 24.24 0.200 C ATOM 1177 CB SER 1 125 14.177 19.985 33.420 1.00 23.90 0.199 C ATOM 1178 OG SER 1 125 13.457 21.207 33.325 1.00 26.47 -0.398 OA ATOM 1179 HG SER 1 125 12.642 21.080 33.791 1.00 0.00 0.209 HD ATOM 1180 C SER 1 125 16.420 21.073 33.463 1.00 24.16 0.242 C ATOM 1181 O SER 1 125 17.119 20.635 34.378 1.00 26.71 -0.271 OA ATOM 1182 N GLY 1 126 16.484 22.324 33.054 1.00 24.82 -0.350 N ATOM 1183 HN GLY 1 126 16.043 22.597 32.199 1.00 0.00 0.163 HD ATOM 1184 CA GLY 1 126 17.197 23.311 33.846 1.00 24.96 0.225 C ATOM 1185 C GLY 1 126 16.213 23.879 34.852 1.00 27.92 0.236 C ATOM 1186 O GLY 1 126 15.021 23.976 34.466 1.00 22.46 -0.272 OA ATOM 1187 N VAL 1 127 16.659 24.155 36.110 1.00 28.08 -0.346 N ATOM 1188 HN VAL 1 127 17.587 23.909 36.388 1.00 0.00 0.163 HD ATOM 1189 CA VAL 1 127 15.750 24.817 37.040 1.00 26.00 0.180 C ATOM 1190 CB VAL 1 127 15.528 23.978 38.317 1.00 25.39 0.009 C ATOM 1191 CG1 VAL 1 127 14.455 24.628 39.195 1.00 22.10 0.012 C ATOM 1192 CG2 VAL 1 127 15.156 22.563 37.921 1.00 20.24 0.012 C ATOM 1193 C VAL 1 127 16.478 26.107 37.421 1.00 26.77 0.241 C ATOM 1194 O VAL 1 127 17.687 26.078 37.677 1.00 29.49 -0.271 OA ATOM 1195 N SER 1 128 15.716 27.181 37.437 1.00 25.33 -0.344 N ATOM 1196 HN SER 1 128 14.751 27.090 37.190 1.00 0.00 0.163 HD ATOM 1197 CA SER 1 128 16.244 28.472 37.801 1.00 24.79 0.200 C ATOM 1198 CB SER 1 128 16.388 29.309 36.520 1.00 25.06 0.199 C ATOM 1199 OG SER 1 128 16.973 30.593 36.748 1.00 29.47 -0.398 OA ATOM 1200 HG SER 1 128 17.017 31.026 35.906 1.00 0.00 0.209 HD ATOM 1201 C SER 1 128 15.275 29.097 38.802 1.00 23.05 0.242 C ATOM 1202 O SER 1 128 14.060 28.899 38.725 1.00 24.81 -0.271 OA ATOM 1203 N GLY 1 129 15.819 29.840 39.752 1.00 26.15 -0.350 N ATOM 1204 HN GLY 1 129 16.813 29.941 39.790 1.00 0.00 0.163 HD ATOM 1205 CA GLY 1 129 14.989 30.507 40.735 1.00 27.95 0.225 C ATOM 1206 C GLY 1 129 15.540 30.400 42.133 1.00 32.19 0.235 C ATOM 1207 O GLY 1 129 15.267 31.292 42.932 1.00 32.11 -0.272 OA ATOM 1208 N GLY 1 130 16.322 29.357 42.432 1.00 36.01 -0.351 N ATOM 1209 HN GLY 1 130 16.523 28.690 41.715 1.00 0.00 0.163 HD ATOM 1210 CA GLY 1 130 16.880 29.176 43.766 1.00 37.90 0.225 C ATOM 1211 C GLY 1 130 15.856 28.661 44.755 1.00 40.73 0.236 C ATOM 1212 O GLY 1 130 14.748 28.350 44.327 1.00 45.13 -0.272 OA ATOM 1213 N GLU 1 131 16.186 28.633 46.042 1.00 43.23 -0.346 N ATOM 1214 HN GLU 1 131 17.064 29.054 46.270 1.00 0.00 0.163 HD ATOM 1215 CA GLU 1 131 15.368 28.044 47.097 1.00 48.06 0.177 C ATOM 1216 CB GLU 1 131 15.919 28.381 48.470 1.00 50.09 0.045 C ATOM 1217 CG GLU 1 131 17.263 27.827 48.916 1.00 53.16 0.116 C ATOM 1218 CD GLU 1 131 17.568 28.177 50.373 1.00 57.18 0.172 C ATOM 1219 OE1 GLU 1 131 17.186 29.279 50.838 1.00 59.11 -0.648 OA ATOM 1220 OE2 GLU 1 131 18.190 27.346 51.072 1.00 57.00 -0.648 OA ATOM 1221 C GLU 1 131 13.896 28.411 47.127 1.00 49.42 0.241 C ATOM 1222 O GLU 1 131 13.067 27.512 46.969 1.00 51.83 -0.271 OA ATOM 1223 N ASP 1 132 13.535 29.675 47.326 1.00 50.99 -0.346 N ATOM 1224 HN ASP 1 132 14.240 30.374 47.441 1.00 0.00 0.163 HD ATOM 1225 CA ASP 1 132 12.125 30.051 47.378 1.00 53.29 0.186 C ATOM 1226 CB ASP 1 132 11.924 31.289 48.297 1.00 59.83 0.147 C ATOM 1227 CG ASP 1 132 12.715 32.538 47.977 1.00 61.77 0.175 C ATOM 1228 OD1 ASP 1 132 13.910 32.593 48.338 1.00 62.66 -0.648 OA ATOM 1229 OD2 ASP 1 132 12.124 33.463 47.383 1.00 65.28 -0.648 OA ATOM 1230 C ASP 1 132 11.513 30.302 46.008 1.00 47.60 0.241 C ATOM 1231 O ASP 1 132 10.290 30.429 45.885 1.00 47.89 -0.271 OA ATOM 1232 N GLY 1 133 12.364 30.300 44.989 1.00 41.43 -0.351 N ATOM 1233 HN GLY 1 133 13.347 30.301 45.171 1.00 0.00 0.163 HD ATOM 1234 CA GLY 1 133 11.885 30.297 43.621 1.00 37.80 0.225 C ATOM 1235 C GLY 1 133 11.277 28.917 43.405 1.00 38.54 0.236 C ATOM 1236 O GLY 1 133 10.090 28.786 43.102 1.00 40.56 -0.272 OA ATOM 1237 N ALA 1 134 12.063 27.878 43.692 1.00 37.37 -0.347 N ATOM 1238 HN ALA 1 134 12.992 28.138 43.955 1.00 0.00 0.163 HD ATOM 1239 CA ALA 1 134 11.685 26.458 43.652 1.00 36.64 0.172 C ATOM 1240 CB ALA 1 134 12.853 25.609 44.185 1.00 34.31 0.042 C ATOM 1241 C ALA 1 134 10.431 26.194 44.494 1.00 34.61 0.240 C ATOM 1242 O ALA 1 134 9.530 25.462 44.083 1.00 39.81 -0.271 OA ATOM 1243 N ARG 1 135 10.347 26.836 45.643 1.00 28.22 -0.346 N ATOM 1244 HN ARG 1 135 11.085 27.466 45.884 1.00 0.00 0.163 HD ATOM 1245 CA ARG 1 135 9.235 26.655 46.546 1.00 27.91 0.176 C ATOM 1246 CB ARG 1 135 9.565 27.366 47.873 1.00 24.29 0.036 C ATOM 1247 CG ARG 1 135 8.556 27.184 48.978 1.00 25.03 0.023 C ATOM 1248 CD ARG 1 135 8.330 25.722 49.284 1.00 25.56 0.138 C ATOM 1249 NE ARG 1 135 7.160 25.491 50.124 1.00 27.01 -0.227 N ATOM 1250 HE ARG 1 135 7.255 25.492 51.119 1.00 0.00 0.177 HD ATOM 1251 CZ ARG 1 135 5.927 25.270 49.668 1.00 28.49 0.665 C ATOM 1252 NH1 ARG 1 135 5.685 25.258 48.364 1.00 28.22 -0.235 N ATOM 1253 1HH1 ARG 1 135 4.758 25.092 48.029 1.00 0.00 0.174 HD ATOM 1254 2HH1 ARG 1 135 6.430 25.415 47.716 1.00 0.00 0.174 HD ATOM 1255 NH2 ARG 1 135 4.937 24.997 50.519 1.00 26.49 -0.235 N ATOM 1256 1HH2 ARG 1 135 4.013 24.832 50.175 1.00 0.00 0.174 HD ATOM 1257 2HH2 ARG 1 135 5.119 24.958 51.502 1.00 0.00 0.174 HD ATOM 1258 C ARG 1 135 7.905 27.144 45.997 1.00 27.48 0.241 C ATOM 1259 O ARG 1 135 6.942 26.388 46.122 1.00 29.88 -0.271 OA ATOM 1260 N TYR 1 136 7.839 28.357 45.444 1.00 27.91 -0.346 N ATOM 1261 HN TYR 1 136 8.681 28.880 45.310 1.00 0.00 0.163 HD ATOM 1262 CA TYR 1 136 6.565 28.924 45.036 1.00 30.73 0.180 C ATOM 1263 CB TYR 1 136 6.307 30.213 45.821 1.00 31.97 0.073 C ATOM 1264 CG TYR 1 136 6.243 30.056 47.323 1.00 34.54 -0.056 A ATOM 1265 CD1 TYR 1 136 5.182 29.359 47.937 1.00 36.81 0.010 A ATOM 1266 CE1 TYR 1 136 5.110 29.244 49.335 1.00 36.37 0.037 A ATOM 1267 CD2 TYR 1 136 7.236 30.630 48.139 1.00 37.53 0.010 A ATOM 1268 CE2 TYR 1 136 7.174 30.519 49.532 1.00 40.09 0.037 A ATOM 1269 CZ TYR 1 136 6.114 29.820 50.136 1.00 40.56 0.065 A ATOM 1270 OH TYR 1 136 6.078 29.664 51.525 1.00 41.98 -0.361 OA ATOM 1271 HH TYR 1 136 6.820 30.109 51.912 1.00 0.00 0.217 HD ATOM 1272 C TYR 1 136 6.410 29.213 43.544 1.00 31.30 0.241 C ATOM 1273 O TYR 1 136 5.396 29.826 43.149 1.00 35.99 -0.271 OA ATOM 1274 N GLY 1 137 7.378 28.833 42.723 1.00 24.22 -0.351 N ATOM 1275 HN GLY 1 137 8.216 28.415 43.073 1.00 0.00 0.163 HD ATOM 1276 CA GLY 1 137 7.212 29.030 41.294 1.00 24.26 0.225 C ATOM 1277 C GLY 1 137 8.508 29.220 40.559 1.00 19.61 0.238 C ATOM 1278 O GLY 1 137 8.934 30.367 40.414 1.00 17.87 -0.272 OA ATOM 1279 N PRO 1 138 9.207 28.147 40.162 1.00 20.79 -0.337 N ATOM 1280 CD PRO 1 138 8.989 26.753 40.615 1.00 19.11 0.127 C ATOM 1281 CA PRO 1 138 10.484 28.238 39.425 1.00 20.61 0.179 C ATOM 1282 CB PRO 1 138 11.173 26.957 39.810 1.00 22.22 0.037 C ATOM 1283 CG PRO 1 138 9.982 26.027 39.764 1.00 22.47 0.022 C ATOM 1284 C PRO 1 138 10.348 28.430 37.918 1.00 23.57 0.241 C ATOM 1285 O PRO 1 138 9.228 28.390 37.393 1.00 25.51 -0.271 OA ATOM 1286 N SER 1 139 11.462 28.633 37.236 1.00 26.16 -0.344 N ATOM 1287 HN SER 1 139 12.304 28.766 37.759 1.00 0.00 0.163 HD ATOM 1288 CA SER 1 139 11.501 28.669 35.775 1.00 28.09 0.200 C ATOM 1289 CB SER 1 139 12.419 29.757 35.243 1.00 30.36 0.199 C ATOM 1290 OG SER 1 139 12.520 29.771 33.836 1.00 30.87 -0.398 OA ATOM 1291 HG SER 1 139 13.110 30.479 33.612 1.00 0.00 0.209 HD ATOM 1292 C SER 1 139 12.106 27.313 35.459 1.00 25.68 0.243 C ATOM 1293 O SER 1 139 13.162 26.933 36.005 1.00 23.77 -0.271 OA ATOM 1294 N LEU 1 140 11.391 26.597 34.612 1.00 22.74 -0.346 N ATOM 1295 HN LEU 1 140 10.566 26.991 34.208 1.00 0.00 0.163 HD ATOM 1296 CA LEU 1 140 11.786 25.249 34.261 1.00 20.01 0.177 C ATOM 1297 CB LEU 1 140 10.709 24.293 34.673 1.00 17.95 0.038 C ATOM 1298 CG LEU 1 140 10.427 24.232 36.166 1.00 19.64 -0.020 C ATOM 1299 CD1 LEU 1 140 9.151 23.451 36.471 1.00 21.81 0.009 C ATOM 1300 CD2 LEU 1 140 11.652 23.632 36.798 1.00 18.79 0.009 C ATOM 1301 C LEU 1 140 11.987 25.187 32.777 1.00 20.02 0.241 C ATOM 1302 O LEU 1 140 11.148 25.731 32.061 1.00 21.50 -0.271 OA ATOM 1303 N MET 1 141 13.092 24.594 32.358 1.00 21.53 -0.346 N ATOM 1304 HN MET 1 141 13.692 24.190 33.049 1.00 0.00 0.163 HD ATOM 1305 CA MET 1 141 13.455 24.513 30.943 1.00 22.06 0.177 C ATOM 1306 CB MET 1 141 14.695 25.394 30.725 1.00 22.34 0.045 C ATOM 1307 CG MET 1 141 14.433 26.850 31.032 1.00 19.86 0.076 C ATOM 1308 SD MET 1 141 15.911 27.725 31.591 1.00 22.64 -0.173 SA ATOM 1309 CE MET 1 141 15.463 27.998 33.317 1.00 19.46 0.089 C ATOM 1310 C MET 1 141 13.722 23.061 30.545 1.00 21.04 0.243 C ATOM 1311 O MET 1 141 14.899 22.652 30.546 1.00 19.90 -0.271 OA ATOM 1312 N PRO 1 142 12.689 22.232 30.276 1.00 19.46 -0.337 N ATOM 1313 CD PRO 1 142 11.248 22.500 30.467 1.00 17.94 0.127 C ATOM 1314 CA PRO 1 142 12.858 20.812 29.905 1.00 20.94 0.179 C ATOM 1315 CB PRO 1 142 11.544 20.160 30.367 1.00 18.93 0.037 C ATOM 1316 CG PRO 1 142 10.595 21.237 29.949 1.00 19.97 0.022 C ATOM 1317 C PRO 1 142 13.184 20.527 28.442 1.00 19.13 0.241 C ATOM 1318 O PRO 1 142 12.633 21.150 27.529 1.00 21.00 -0.271 OA ATOM 1319 N GLY 1 143 14.083 19.584 28.237 1.00 18.66 -0.351 N ATOM 1320 HN GLY 1 143 14.525 19.175 29.035 1.00 0.00 0.163 HD ATOM 1321 CA GLY 1 143 14.438 19.135 26.911 1.00 17.70 0.225 C ATOM 1322 C GLY 1 143 14.883 17.692 26.998 1.00 22.38 0.235 C ATOM 1323 O GLY 1 143 15.275 17.279 28.105 1.00 21.28 -0.272 OA ATOM 1324 N GLY 1 144 14.787 16.938 25.899 1.00 22.85 -0.351 N ATOM 1325 HN GLY 1 144 14.410 17.360 25.075 1.00 0.00 0.163 HD ATOM 1326 CA GLY 1 144 15.209 15.544 25.870 1.00 25.56 0.225 C ATOM 1327 C GLY 1 144 14.473 14.750 24.804 1.00 29.17 0.236 C ATOM 1328 O GLY 1 144 14.626 14.995 23.599 1.00 33.40 -0.272 OA ATOM 1329 N ASN 1 145 13.665 13.787 25.222 1.00 34.83 -0.346 N ATOM 1330 HN ASN 1 145 13.595 13.719 26.217 1.00 0.00 0.163 HD ATOM 1331 CA ASN 1 145 12.902 12.857 24.368 1.00 33.70 0.185 C ATOM 1332 CB ASN 1 145 13.136 11.448 24.965 1.00 30.08 0.137 C ATOM 1333 CG ASN 1 145 12.506 10.259 24.276 1.00 30.77 0.217 C ATOM 1334 OD1 ASN 1 145 11.285 10.163 24.194 1.00 34.33 -0.274 OA ATOM 1335 ND2 ASN 1 145 13.282 9.313 23.776 1.00 27.11 -0.370 N ATOM 1336 1HD2 ASN 1 145 12.870 8.524 23.319 1.00 0.00 0.159 HD ATOM 1337 2HD2 ASN 1 145 14.275 9.392 23.858 1.00 0.00 0.159 HD ATOM 1338 C ASN 1 145 11.459 13.345 24.473 1.00 35.10 0.241 C ATOM 1339 O ASN 1 145 10.909 13.281 25.576 1.00 38.03 -0.271 OA ATOM 1340 N LYS 1 146 10.809 13.816 23.409 1.00 34.31 -0.346 N ATOM 1341 HN LYS 1 146 11.232 13.752 22.505 1.00 0.00 0.163 HD ATOM 1342 CA LYS 1 146 9.490 14.422 23.550 1.00 39.97 0.176 C ATOM 1343 CB LYS 1 146 9.087 15.106 22.223 1.00 42.12 0.035 C ATOM 1344 CG LYS 1 146 8.292 16.369 22.554 1.00 42.88 0.004 C ATOM 1345 CD LYS 1 146 7.587 17.055 21.402 1.00 44.38 0.027 C ATOM 1346 CE LYS 1 146 6.850 18.270 21.947 1.00 41.54 0.229 C ATOM 1347 NZ LYS 1 146 5.981 18.925 20.929 1.00 46.04 -0.079 N ATOM 1348 HZ1 LYS 1 146 5.505 19.745 21.356 1.00 0.00 0.274 HD ATOM 1349 HZ2 LYS 1 146 6.564 19.241 20.127 1.00 0.00 0.274 HD ATOM 1350 HZ3 LYS 1 146 5.268 18.246 20.593 1.00 0.00 0.274 HD ATOM 1351 C LYS 1 146 8.366 13.481 24.006 1.00 41.94 0.241 C ATOM 1352 O LYS 1 146 7.356 14.002 24.482 1.00 43.87 -0.271 OA ATOM 1353 N GLU 1 147 8.491 12.146 23.937 1.00 45.50 -0.346 N ATOM 1354 HN GLU 1 147 9.334 11.790 23.533 1.00 0.00 0.163 HD ATOM 1355 CA GLU 1 147 7.456 11.209 24.423 1.00 46.36 0.177 C ATOM 1356 CB GLU 1 147 7.875 9.759 24.158 1.00 48.65 0.045 C ATOM 1357 CG GLU 1 147 7.912 9.288 22.706 1.00 55.80 0.116 C ATOM 1358 CD GLU 1 147 8.328 7.824 22.564 1.00 60.42 0.172 C ATOM 1359 OE1 GLU 1 147 7.487 6.938 22.846 1.00 62.62 -0.648 OA ATOM 1360 OE2 GLU 1 147 9.495 7.561 22.179 1.00 60.90 -0.648 OA ATOM 1361 C GLU 1 147 7.189 11.362 25.930 1.00 41.25 0.241 C ATOM 1362 O GLU 1 147 6.116 11.011 26.446 1.00 44.08 -0.271 OA ATOM 1363 N ALA 1 148 8.190 11.875 26.632 1.00 35.94 -0.346 N ATOM 1364 HN ALA 1 148 9.037 12.068 26.136 1.00 0.00 0.163 HD ATOM 1365 CA ALA 1 148 8.106 12.158 28.050 1.00 29.12 0.172 C ATOM 1366 CB ALA 1 148 9.484 12.453 28.560 1.00 24.61 0.042 C ATOM 1367 C ALA 1 148 7.183 13.335 28.336 1.00 30.93 0.240 C ATOM 1368 O ALA 1 148 6.275 13.223 29.175 1.00 35.85 -0.271 OA ATOM 1369 N TRP 1 149 7.323 14.389 27.543 1.00 30.90 -0.346 N ATOM 1370 HN TRP 1 149 7.903 14.273 26.737 1.00 0.00 0.163 HD ATOM 1371 CA TRP 1 149 6.681 15.674 27.796 1.00 31.61 0.181 C ATOM 1372 CB TRP 1 149 6.868 16.601 26.583 1.00 29.24 0.075 C ATOM 1373 CG TRP 1 149 6.263 17.970 26.697 1.00 24.97 -0.028 A ATOM 1374 CD2 TRP 1 149 6.388 18.917 27.784 1.00 22.09 -0.002 A ATOM 1375 CE2 TRP 1 149 5.612 20.055 27.420 1.00 19.87 0.042 A ATOM 1376 CE3 TRP 1 149 7.058 18.931 29.029 1.00 18.92 0.014 C ATOM 1377 CD1 TRP 1 149 5.448 18.553 25.761 1.00 22.84 0.096 A ATOM 1378 NE1 TRP 1 149 5.055 19.802 26.193 1.00 22.47 -0.365 N ATOM 1379 HE1 TRP 1 149 4.467 20.394 25.679 1.00 0.00 0.165 HD ATOM 1380 CZ2 TRP 1 149 5.508 21.180 28.239 1.00 18.58 0.030 A ATOM 1381 CZ3 TRP 1 149 6.944 20.054 29.844 1.00 17.02 0.001 A ATOM 1382 CH2 TRP 1 149 6.174 21.161 29.443 1.00 17.83 0.002 A ATOM 1383 C TRP 1 149 5.211 15.628 28.164 1.00 35.26 0.243 C ATOM 1384 O TRP 1 149 4.918 16.154 29.242 1.00 36.87 -0.271 OA ATOM 1385 N PRO 1 150 4.256 15.012 27.443 1.00 37.61 -0.337 N ATOM 1386 CD PRO 1 150 4.389 14.291 26.162 1.00 38.28 0.127 C ATOM 1387 CA PRO 1 150 2.847 15.006 27.866 1.00 38.41 0.179 C ATOM 1388 CB PRO 1 150 2.163 14.265 26.711 1.00 38.37 0.037 C ATOM 1389 CG PRO 1 150 3.241 13.348 26.277 1.00 41.33 0.022 C ATOM 1390 C PRO 1 150 2.604 14.410 29.271 1.00 38.90 0.241 C ATOM 1391 O PRO 1 150 1.642 14.764 29.957 1.00 38.07 -0.271 OA ATOM 1392 N HSD 1 151 3.514 13.556 29.730 1.00 36.34 -0.346 N ATOM 1393 HN HSD 1 151 4.306 13.345 29.158 1.00 0.00 0.163 HD ATOM 1394 CA HSD 1 151 3.379 12.934 31.029 1.00 37.84 0.182 C ATOM 1395 CB HSD 1 151 4.178 11.658 31.038 1.00 39.01 0.093 C ATOM 1396 CG HSD 1 151 3.627 10.684 30.049 1.00 42.07 0.030 A ATOM 1397 CD2 HSD 1 151 2.401 10.111 29.977 1.00 40.20 0.143 A ATOM 1398 ND1 HSD 1 151 4.325 10.240 28.943 1.00 43.39 -0.353 N ATOM 1399 HD1 HSD 1 151 5.245 10.468 28.696 1.00 0.00 0.166 HD ATOM 1400 CE1 HSD 1 151 3.567 9.432 28.224 1.00 43.40 0.207 A ATOM 1401 NE2 HSD 1 151 2.401 9.349 28.842 1.00 41.70 -0.254 NA ATOM 1402 C HSD 1 151 3.808 13.817 32.191 1.00 40.33 0.241 C ATOM 1403 O HSD 1 151 3.280 13.678 33.299 1.00 43.65 -0.271 OA ATOM 1404 N ILE 1 152 4.765 14.704 31.943 1.00 40.38 -0.346 N ATOM 1405 HN ILE 1 152 5.128 14.750 31.012 1.00 0.00 0.163 HD ATOM 1406 CA ILE 1 152 5.293 15.600 32.977 1.00 34.31 0.180 C ATOM 1407 CB ILE 1 152 6.821 15.620 32.912 1.00 30.48 0.013 C ATOM 1408 CG2 ILE 1 152 7.437 14.235 33.130 1.00 30.26 0.012 C ATOM 1409 CG1 ILE 1 152 7.363 16.111 31.570 1.00 28.56 0.002 C ATOM 1410 CD1 ILE 1 152 8.891 16.125 31.520 1.00 0.00 0.005 C ATOM 1411 C ILE 1 152 4.732 17.020 32.826 1.00 34.39 0.241 C ATOM 1412 O ILE 1 152 4.773 17.787 33.794 1.00 35.55 -0.271 OA ATOM 1413 N LYS 1 153 4.143 17.358 31.684 1.00 33.52 -0.346 N ATOM 1414 HN LYS 1 153 4.046 16.630 31.005 1.00 0.00 0.163 HD ATOM 1415 CA LYS 1 153 3.648 18.698 31.386 1.00 34.15 0.176 C ATOM 1416 CB LYS 1 153 2.870 18.606 30.059 1.00 32.95 0.035 C ATOM 1417 CG LYS 1 153 2.132 19.836 29.578 1.00 32.78 0.004 C ATOM 1418 CD LYS 1 153 1.584 19.572 28.184 1.00 39.80 0.027 C ATOM 1419 CE LYS 1 153 0.417 20.467 27.735 1.00 45.54 0.229 C ATOM 1420 NZ LYS 1 153 0.723 21.929 27.664 1.00 45.52 -0.079 N ATOM 1421 HZ1 LYS 1 153 -0.124 22.446 27.353 1.00 0.00 0.274 HD ATOM 1422 HZ2 LYS 1 153 1.011 22.269 28.604 1.00 0.00 0.274 HD ATOM 1423 HZ3 LYS 1 153 1.495 22.089 26.986 1.00 0.00 0.274 HD ATOM 1424 C LYS 1 153 2.802 19.302 32.509 1.00 32.82 0.241 C ATOM 1425 O LYS 1 153 3.101 20.406 32.974 1.00 35.72 -0.271 OA ATOM 1426 N ALA 1 154 1.830 18.556 33.014 1.00 30.09 -0.346 N ATOM 1427 HN ALA 1 154 1.724 17.622 32.673 1.00 0.00 0.163 HD ATOM 1428 CA ALA 1 154 0.924 19.061 34.042 1.00 31.41 0.172 C ATOM 1429 CB ALA 1 154 -0.156 18.009 34.298 1.00 27.77 0.042 C ATOM 1430 C ALA 1 154 1.644 19.430 35.337 1.00 31.14 0.240 C ATOM 1431 O ALA 1 154 1.341 20.457 35.940 1.00 38.73 -0.271 OA ATOM 1432 N ILE 1 155 2.627 18.634 35.728 1.00 29.31 -0.346 N ATOM 1433 HN ILE 1 155 2.855 17.846 35.156 1.00 0.00 0.163 HD ATOM 1434 CA ILE 1 155 3.370 18.876 36.951 1.00 25.87 0.180 C ATOM 1435 CB ILE 1 155 4.230 17.648 37.280 1.00 27.76 0.013 C ATOM 1436 CG2 ILE 1 155 4.911 17.849 38.635 1.00 27.46 0.012 C ATOM 1437 CG1 ILE 1 155 3.332 16.390 37.259 1.00 27.37 0.002 C ATOM 1438 CD1 ILE 1 155 4.104 15.109 37.577 1.00 0.00 0.005 C ATOM 1439 C ILE 1 155 4.253 20.106 36.763 1.00 26.86 0.241 C ATOM 1440 O ILE 1 155 4.154 21.079 37.512 1.00 28.50 -0.271 OA ATOM 1441 N PHE 1 156 5.061 20.047 35.713 1.00 28.94 -0.346 N ATOM 1442 HN PHE 1 156 4.963 19.241 35.129 1.00 0.00 0.163 HD ATOM 1443 CA PHE 1 156 6.047 21.062 35.383 1.00 30.88 0.180 C ATOM 1444 CB PHE 1 156 6.808 20.584 34.139 1.00 33.25 0.073 C ATOM 1445 CG PHE 1 156 7.966 19.697 34.494 1.00 34.80 -0.056 A ATOM 1446 CD1 PHE 1 156 7.822 18.624 35.388 1.00 34.56 0.007 A ATOM 1447 CD2 PHE 1 156 9.244 19.988 33.994 1.00 35.52 0.007 A ATOM 1448 CE1 PHE 1 156 8.922 17.855 35.787 1.00 35.37 0.001 A ATOM 1449 CE2 PHE 1 156 10.354 19.226 34.386 1.00 34.64 0.001 A ATOM 1450 CZ PHE 1 156 10.191 18.160 35.282 1.00 36.31 0.000 A ATOM 1451 C PHE 1 156 5.476 22.455 35.175 1.00 30.23 0.241 C ATOM 1452 O PHE 1 156 5.941 23.426 35.779 1.00 30.56 -0.271 OA ATOM 1453 N GLN 1 157 4.415 22.522 34.386 1.00 30.10 -0.346 N ATOM 1454 HN GLN 1 157 4.028 21.696 33.976 1.00 0.00 0.163 HD ATOM 1455 CA GLN 1 157 3.810 23.813 34.116 1.00 31.28 0.177 C ATOM 1456 CB GLN 1 157 2.977 23.759 32.851 1.00 34.22 0.044 C ATOM 1457 CG GLN 1 157 3.820 23.635 31.600 1.00 37.69 0.105 C ATOM 1458 CD GLN 1 157 3.053 23.780 30.294 1.00 38.14 0.215 C ATOM 1459 OE1 GLN 1 157 2.155 22.998 29.972 1.00 41.11 -0.274 OA ATOM 1460 NE2 GLN 1 157 3.418 24.771 29.500 1.00 35.08 -0.370 N ATOM 1461 1HE2 GLN 1 157 2.945 24.909 28.630 1.00 0.00 0.159 HD ATOM 1462 2HE2 GLN 1 157 4.165 25.377 29.775 1.00 0.00 0.159 HD ATOM 1463 C GLN 1 157 2.938 24.263 35.273 1.00 31.37 0.240 C ATOM 1464 O GLN 1 157 2.615 25.451 35.334 1.00 36.34 -0.271 OA ATOM 1465 N GLY 1 158 2.574 23.338 36.163 1.00 27.74 -0.351 N ATOM 1466 HN GLY 1 158 2.852 22.386 36.032 1.00 0.00 0.163 HD ATOM 1467 CA GLY 1 158 1.784 23.701 37.310 1.00 25.40 0.225 C ATOM 1468 C GLY 1 158 2.612 24.330 38.405 1.00 25.41 0.236 C ATOM 1469 O GLY 1 158 2.154 25.275 39.044 1.00 31.90 -0.272 OA ATOM 1470 N ILE 1 159 3.777 23.771 38.707 1.00 21.95 -0.346 N ATOM 1471 HN ILE 1 159 4.044 22.961 38.185 1.00 0.00 0.163 HD ATOM 1472 CA ILE 1 159 4.667 24.290 39.757 1.00 21.40 0.180 C ATOM 1473 CB ILE 1 159 5.704 23.207 40.242 1.00 14.64 0.013 C ATOM 1474 CG2 ILE 1 159 4.907 22.009 40.721 1.00 8.96 0.012 C ATOM 1475 CG1 ILE 1 159 6.683 22.786 39.147 1.00 13.70 0.002 C ATOM 1476 CD1 ILE 1 159 7.686 21.735 39.624 1.00 0.00 0.005 C ATOM 1477 C ILE 1 159 5.444 25.524 39.304 1.00 26.74 0.241 C ATOM 1478 O ILE 1 159 5.983 26.243 40.153 1.00 31.60 -0.271 OA ATOM 1479 N ALA 1 160 5.494 25.729 37.986 1.00 30.30 -0.346 N ATOM 1480 HN ALA 1 160 4.989 25.081 37.415 1.00 0.00 0.163 HD ATOM 1481 CA ALA 1 160 6.225 26.816 37.367 1.00 29.54 0.172 C ATOM 1482 CB ALA 1 160 6.235 26.627 35.870 1.00 27.66 0.042 C ATOM 1483 C ALA 1 160 5.595 28.156 37.704 1.00 33.37 0.240 C ATOM 1484 O ALA 1 160 4.408 28.259 38.039 1.00 36.68 -0.271 OA ATOM 1485 N ALA 1 161 6.470 29.150 37.588 1.00 31.33 -0.346 N ATOM 1486 HN ALA 1 161 7.417 28.906 37.377 1.00 0.00 0.163 HD ATOM 1487 CA ALA 1 161 6.105 30.542 37.753 1.00 33.82 0.172 C ATOM 1488 CB ALA 1 161 7.346 31.411 37.627 1.00 32.34 0.042 C ATOM 1489 C ALA 1 161 5.100 30.915 36.666 1.00 34.44 0.240 C ATOM 1490 O ALA 1 161 5.101 30.318 35.584 1.00 33.55 -0.271 OA ATOM 1491 N LYS 1 162 4.259 31.896 36.961 1.00 34.16 -0.346 N ATOM 1492 HN LYS 1 162 4.331 32.313 37.867 1.00 0.00 0.163 HD ATOM 1493 CA LYS 1 162 3.258 32.372 36.027 1.00 34.54 0.176 C ATOM 1494 CB LYS 1 162 1.870 32.173 36.634 1.00 34.26 0.035 C ATOM 1495 CG LYS 1 162 1.512 30.754 37.056 1.00 36.38 0.004 C ATOM 1496 CD LYS 1 162 1.489 29.810 35.855 1.00 39.44 0.027 C ATOM 1497 CE LYS 1 162 1.013 28.389 36.199 1.00 40.84 0.229 C ATOM 1498 NZ LYS 1 162 1.964 27.615 37.045 1.00 38.20 -0.079 N ATOM 1499 HZ1 LYS 1 162 1.571 26.670 37.232 1.00 0.00 0.274 HD ATOM 1500 HZ2 LYS 1 162 2.873 27.521 36.548 1.00 0.00 0.274 HD ATOM 1501 HZ3 LYS 1 162 2.112 28.114 37.946 1.00 0.00 0.274 HD ATOM 1502 C LYS 1 162 3.506 33.857 35.736 1.00 36.82 0.241 C ATOM 1503 O LYS 1 162 3.851 34.672 36.603 1.00 39.16 -0.271 OA ATOM 1504 N VAL 1 163 3.385 34.173 34.462 1.00 36.09 -0.346 N ATOM 1505 HN VAL 1 163 3.203 33.421 33.831 1.00 0.00 0.163 HD ATOM 1506 CA VAL 1 163 3.489 35.510 33.876 1.00 35.85 0.180 C ATOM 1507 CB VAL 1 163 3.901 35.336 32.410 1.00 35.49 0.009 C ATOM 1508 CG1 VAL 1 163 3.874 36.632 31.661 1.00 40.16 0.012 C ATOM 1509 CG2 VAL 1 163 5.312 34.793 32.375 1.00 37.97 0.012 C ATOM 1510 C VAL 1 163 2.089 36.120 33.992 1.00 37.38 0.241 C ATOM 1511 O VAL 1 163 1.165 35.373 33.687 1.00 42.06 -0.271 OA ATOM 1512 N GLY 1 164 1.864 37.392 34.342 1.00 39.41 -0.351 N ATOM 1513 HN GLY 1 164 2.684 37.931 34.536 1.00 0.00 0.163 HD ATOM 1514 CA GLY 1 164 0.535 38.016 34.453 1.00 43.62 0.225 C ATOM 1515 C GLY 1 164 -0.563 37.659 33.432 1.00 46.11 0.236 C ATOM 1516 O GLY 1 164 -1.731 37.949 33.679 1.00 46.06 -0.272 OA ATOM 1517 N THR 1 165 -0.241 37.069 32.278 1.00 48.00 -0.344 N ATOM 1518 HN THR 1 165 0.741 36.957 32.123 1.00 0.00 0.163 HD ATOM 1519 CA THR 1 165 -1.193 36.598 31.273 1.00 48.14 0.205 C ATOM 1520 CB THR 1 165 -0.536 36.681 29.867 1.00 50.03 0.146 C ATOM 1521 OG1 THR 1 165 0.868 36.320 29.925 1.00 50.22 -0.393 OA ATOM 1522 HG1 THR 1 165 1.204 36.391 29.042 1.00 0.00 0.210 HD ATOM 1523 CG2 THR 1 165 -0.681 38.093 29.339 1.00 49.89 0.042 C ATOM 1524 C THR 1 165 -1.631 35.157 31.551 1.00 50.35 0.243 C ATOM 1525 O THR 1 165 -2.328 34.554 30.727 1.00 53.39 -0.271 OA ATOM 1526 N GLY 1 166 -1.179 34.593 32.681 1.00 51.55 -0.350 N ATOM 1527 HN GLY 1 166 -0.603 35.171 33.259 1.00 0.00 0.163 HD ATOM 1528 CA GLY 1 166 -1.477 33.226 33.092 1.00 50.09 0.225 C ATOM 1529 C GLY 1 166 -0.541 32.152 32.551 1.00 47.00 0.236 C ATOM 1530 O GLY 1 166 -0.612 31.016 33.035 1.00 43.27 -0.272 OA ATOM 1531 N GLU 1 167 0.321 32.475 31.575 1.00 45.77 -0.346 N ATOM 1532 HN GLU 1 167 0.306 33.413 31.229 1.00 0.00 0.163 HD ATOM 1533 CA GLU 1 167 1.268 31.506 31.013 1.00 43.48 0.177 C ATOM 1534 CB GLU 1 167 2.012 32.079 29.826 1.00 45.35 0.045 C ATOM 1535 CG GLU 1 167 1.263 32.042 28.515 1.00 51.24 0.116 C ATOM 1536 CD GLU 1 167 0.703 33.386 28.096 1.00 54.37 0.172 C ATOM 1537 OE1 GLU 1 167 1.419 34.166 27.426 1.00 56.93 -0.648 OA ATOM 1538 OE2 GLU 1 167 -0.470 33.654 28.422 1.00 58.44 -0.648 OA ATOM 1539 C GLU 1 167 2.316 31.036 32.018 1.00 39.89 0.243 C ATOM 1540 O GLU 1 167 2.827 31.842 32.801 1.00 38.26 -0.271 OA ATOM 1541 N PRO 1 168 2.639 29.740 32.043 1.00 37.82 -0.337 N ATOM 1542 CD PRO 1 168 1.889 28.622 31.446 1.00 36.84 0.127 C ATOM 1543 CA PRO 1 168 3.770 29.199 32.799 1.00 37.25 0.179 C ATOM 1544 CB PRO 1 168 3.472 27.702 32.844 1.00 34.87 0.037 C ATOM 1545 CG PRO 1 168 2.911 27.524 31.479 1.00 34.56 0.022 C ATOM 1546 C PRO 1 168 5.146 29.533 32.217 1.00 35.49 0.241 C ATOM 1547 O PRO 1 168 5.333 29.586 30.991 1.00 39.49 -0.271 OA ATOM 1548 N CYS 1 169 6.131 29.697 33.087 1.00 30.38 -0.345 N ATOM 1549 HN CYS 1 169 5.905 29.655 34.060 1.00 0.00 0.163 HD ATOM 1550 CA CYS 1 169 7.505 29.932 32.674 1.00 25.22 0.185 C ATOM 1551 CB CYS 1 169 8.134 30.872 33.711 1.00 21.34 0.105 C ATOM 1552 SG CYS 1 169 7.428 32.533 33.641 1.00 22.62 -0.180 SA ATOM 1553 HG CYS 1 169 8.011 33.304 34.562 1.00 0.00 0.101 HD ATOM 1554 C CYS 1 169 8.155 28.547 32.602 1.00 23.84 0.241 C ATOM 1555 O CYS 1 169 8.985 28.126 33.412 1.00 21.99 -0.271 OA ATOM 1556 N CYS 1 170 7.662 27.798 31.630 1.00 23.45 -0.345 N ATOM 1557 HN CYS 1 170 6.979 28.221 31.034 1.00 0.00 0.163 HD ATOM 1558 CA CYS 1 170 8.067 26.413 31.401 1.00 26.50 0.185 C ATOM 1559 CB CYS 1 170 7.721 25.493 32.597 1.00 21.23 0.105 C ATOM 1560 SG CYS 1 170 7.778 23.734 32.198 1.00 24.28 -0.180 SA ATOM 1561 HG CYS 1 170 7.467 23.021 33.283 1.00 0.00 0.101 HD ATOM 1562 C CYS 1 170 7.307 25.897 30.191 1.00 25.49 0.241 C ATOM 1563 O CYS 1 170 6.078 26.004 30.141 1.00 24.13 -0.271 OA ATOM 1564 N ASP 1 171 8.033 25.364 29.231 1.00 26.10 -0.345 N ATOM 1565 HN ASP 1 171 9.025 25.419 29.346 1.00 0.00 0.163 HD ATOM 1566 CA ASP 1 171 7.477 24.720 28.050 1.00 26.65 0.186 C ATOM 1567 CB ASP 1 171 6.992 25.742 27.010 1.00 29.24 0.147 C ATOM 1568 CG ASP 1 171 5.976 25.188 26.015 1.00 32.14 0.175 C ATOM 1569 OD1 ASP 1 171 5.442 24.071 26.204 1.00 31.11 -0.648 OA ATOM 1570 OD2 ASP 1 171 5.688 25.886 25.018 1.00 37.85 -0.648 OA ATOM 1571 C ASP 1 171 8.624 23.921 27.467 1.00 24.28 0.241 C ATOM 1572 O ASP 1 171 9.769 24.142 27.856 1.00 28.30 -0.271 OA ATOM 1573 N TRP 1 172 8.337 23.021 26.542 1.00 25.87 -0.346 N ATOM 1574 HN TRP 1 172 7.378 22.951 26.269 1.00 0.00 0.163 HD ATOM 1575 CA TRP 1 172 9.336 22.150 25.920 1.00 28.00 0.181 C ATOM 1576 CB TRP 1 172 8.581 21.124 25.079 1.00 25.75 0.075 C ATOM 1577 CG TRP 1 172 9.447 20.050 24.527 1.00 25.59 -0.028 A ATOM 1578 CD2 TRP 1 172 10.030 18.938 25.229 1.00 22.95 -0.002 A ATOM 1579 CE2 TRP 1 172 10.833 18.243 24.275 1.00 25.59 0.042 A ATOM 1580 CE3 TRP 1 172 10.004 18.434 26.547 1.00 21.39 0.014 C ATOM 1581 CD1 TRP 1 172 9.880 19.991 23.235 1.00 29.26 0.096 A ATOM 1582 NE1 TRP 1 172 10.705 18.904 23.077 1.00 30.98 -0.365 N ATOM 1583 HE1 TRP 1 172 11.123 18.665 22.224 1.00 0.00 0.165 HD ATOM 1584 CZ2 TRP 1 172 11.580 17.085 24.597 1.00 19.25 0.030 A ATOM 1585 CZ3 TRP 1 172 10.755 17.295 26.839 1.00 14.96 0.001 A ATOM 1586 CH2 TRP 1 172 11.522 16.628 25.888 1.00 13.02 0.002 A ATOM 1587 C TRP 1 172 10.310 22.980 25.076 1.00 26.69 0.241 C ATOM 1588 O TRP 1 172 9.873 23.728 24.196 1.00 28.96 -0.271 OA ATOM 1589 N VAL 1 173 11.598 22.877 25.373 1.00 24.88 -0.346 N ATOM 1590 HN VAL 1 173 11.885 22.237 26.086 1.00 0.00 0.163 HD ATOM 1591 CA VAL 1 173 12.605 23.678 24.681 1.00 28.39 0.180 C ATOM 1592 CB VAL 1 173 13.863 23.894 25.551 1.00 23.14 0.009 C ATOM 1593 CG1 VAL 1 173 14.743 24.929 24.880 1.00 22.06 0.012 C ATOM 1594 CG2 VAL 1 173 13.490 24.394 26.932 1.00 23.72 0.012 C ATOM 1595 C VAL 1 173 13.044 23.051 23.362 1.00 28.60 0.241 C ATOM 1596 O VAL 1 173 13.138 23.764 22.354 1.00 29.91 -0.271 OA ATOM 1597 N GLY 1 174 13.294 21.740 23.395 1.00 29.01 -0.351 N ATOM 1598 HN GLY 1 174 13.162 21.278 24.272 1.00 0.00 0.163 HD ATOM 1599 CA GLY 1 174 13.735 20.985 22.246 1.00 26.80 0.225 C ATOM 1600 C GLY 1 174 14.250 19.625 22.665 1.00 26.27 0.236 C ATOM 1601 O GLY 1 174 14.149 19.230 23.819 1.00 26.51 -0.272 OA ATOM 1602 N ASP 1 175 14.779 18.908 21.689 1.00 27.49 -0.346 N ATOM 1603 HN ASP 1 175 14.690 19.329 20.787 1.00 0.00 0.163 HD ATOM 1604 CA ASP 1 175 15.448 17.616 21.824 1.00 29.09 0.186 C ATOM 1605 CB ASP 1 175 15.767 17.067 20.419 1.00 39.31 0.147 C ATOM 1606 CG ASP 1 175 14.614 16.467 19.630 1.00 45.21 0.175 C ATOM 1607 OD1 ASP 1 175 13.512 17.062 19.580 1.00 48.43 -0.648 OA ATOM 1608 OD2 ASP 1 175 14.819 15.376 19.049 1.00 51.15 -0.648 OA ATOM 1609 C ASP 1 175 16.763 17.627 22.617 1.00 26.88 0.241 C ATOM 1610 O ASP 1 175 17.368 18.671 22.859 1.00 26.61 -0.271 OA ATOM 1611 N ASP 1 176 17.207 16.415 22.925 1.00 27.25 -0.345 N ATOM 1612 HN ASP 1 176 16.568 15.692 22.662 1.00 0.00 0.163 HD ATOM 1613 CA ASP 1 176 18.469 16.068 23.574 1.00 32.42 0.186 C ATOM 1614 CB ASP 1 176 19.671 16.040 22.581 1.00 41.63 0.147 C ATOM 1615 CG ASP 1 176 19.426 15.851 21.111 1.00 48.08 0.175 C ATOM 1616 OD1 ASP 1 176 18.767 14.864 20.734 1.00 52.28 -0.648 OA ATOM 1617 OD2 ASP 1 176 19.910 16.700 20.337 1.00 53.66 -0.648 OA ATOM 1618 C ASP 1 176 18.827 17.050 24.696 1.00 32.08 0.241 C ATOM 1619 O ASP 1 176 18.050 17.112 25.648 1.00 30.90 -0.271 OA ATOM 1620 N GLY 1 177 19.889 17.870 24.552 1.00 30.26 -0.351 N ATOM 1621 HN GLY 1 177 20.353 17.836 23.667 1.00 0.00 0.163 HD ATOM 1622 CA GLY 1 177 20.369 18.763 25.581 1.00 26.03 0.225 C ATOM 1623 C GLY 1 177 19.878 20.189 25.431 1.00 26.96 0.236 C ATOM 1624 O GLY 1 177 20.454 21.058 26.089 1.00 28.54 -0.272 OA ATOM 1625 N ALA 1 178 18.853 20.481 24.626 1.00 21.09 -0.347 N ATOM 1626 HN ALA 1 178 18.431 19.728 24.122 1.00 0.00 0.163 HD ATOM 1627 CA ALA 1 178 18.344 21.834 24.465 1.00 19.17 0.172 C ATOM 1628 CB ALA 1 178 17.133 21.764 23.565 1.00 19.56 0.042 C ATOM 1629 C ALA 1 178 17.982 22.539 25.779 1.00 19.53 0.240 C ATOM 1630 O ALA 1 178 18.397 23.685 25.958 1.00 24.32 -0.271 OA ATOM 1631 N GLY 1 179 17.272 21.909 26.721 1.00 19.07 -0.351 N ATOM 1632 HN GLY 1 179 17.016 20.960 26.536 1.00 0.00 0.163 HD ATOM 1633 CA GLY 1 179 16.867 22.539 27.978 1.00 14.19 0.225 C ATOM 1634 C GLY 1 179 18.090 22.910 28.798 1.00 18.65 0.236 C ATOM 1635 O GLY 1 179 18.180 24.040 29.305 1.00 20.54 -0.272 OA ATOM 1636 N HSE 1 180 19.061 21.988 28.870 1.00 13.33 -0.346 N ATOM 1637 HN HSE 1 180 18.927 21.109 28.412 1.00 0.00 0.163 HD ATOM 1638 CA HSE 1 180 20.292 22.243 29.596 1.00 17.76 0.182 C ATOM 1639 CB HSE 1 180 21.032 20.948 29.791 1.00 17.42 0.095 C ATOM 1640 CG HSE 1 180 20.552 20.173 30.983 1.00 19.71 0.053 A ATOM 1641 ND1 HSE 1 180 20.138 20.744 32.173 1.00 20.09 -0.247 NA ATOM 1642 CE1 HSE 1 180 19.802 19.807 33.054 1.00 21.33 0.207 C ATOM 1643 NE2 HSE 1 180 19.983 18.643 32.472 1.00 18.38 -0.359 N ATOM 1644 HE2 HSE 1 180 19.806 17.783 32.908 1.00 0.00 0.166 HD ATOM 1645 CD2 HSE 1 180 20.447 18.843 31.191 1.00 17.82 0.116 A ATOM 1646 C HSE 1 180 21.209 23.281 28.913 1.00 25.80 0.241 C ATOM 1647 O HSE 1 180 21.882 24.082 29.593 1.00 29.09 -0.271 OA ATOM 1648 N PHE 1 181 21.209 23.338 27.584 1.00 23.81 -0.346 N ATOM 1649 HN PHE 1 181 20.667 22.674 27.069 1.00 0.00 0.163 HD ATOM 1650 CA PHE 1 181 21.990 24.356 26.868 1.00 21.48 0.180 C ATOM 1651 CB PHE 1 181 22.022 24.071 25.336 1.00 21.37 0.073 C ATOM 1652 CG PHE 1 181 22.949 24.935 24.518 1.00 20.30 -0.056 A ATOM 1653 CD1 PHE 1 181 22.563 26.212 24.074 1.00 19.17 0.007 A ATOM 1654 CD2 PHE 1 181 24.248 24.493 24.211 1.00 21.75 0.007 A ATOM 1655 CE1 PHE 1 181 23.441 27.026 23.352 1.00 18.55 0.001 A ATOM 1656 CE2 PHE 1 181 25.137 25.304 23.481 1.00 19.46 0.001 A ATOM 1657 CZ PHE 1 181 24.727 26.573 23.056 1.00 18.54 0.000 A ATOM 1658 C PHE 1 181 21.343 25.719 27.121 1.00 17.76 0.241 C ATOM 1659 O PHE 1 181 22.038 26.707 27.346 1.00 19.22 -0.271 OA ATOM 1660 N VAL 1 182 20.020 25.781 27.122 1.00 17.38 -0.346 N ATOM 1661 HN VAL 1 182 19.493 24.946 26.965 1.00 0.00 0.163 HD ATOM 1662 CA VAL 1 182 19.314 27.040 27.347 1.00 17.92 0.180 C ATOM 1663 CB VAL 1 182 17.819 26.785 27.042 1.00 16.85 0.009 C ATOM 1664 CG1 VAL 1 182 16.863 27.786 27.644 1.00 18.78 0.012 C ATOM 1665 CG2 VAL 1 182 17.696 26.935 25.539 1.00 12.21 0.012 C ATOM 1666 C VAL 1 182 19.571 27.538 28.768 1.00 19.51 0.241 C ATOM 1667 O VAL 1 182 19.845 28.726 28.956 1.00 19.11 -0.271 OA ATOM 1668 N LYS 1 183 19.591 26.590 29.709 1.00 22.26 -0.346 N ATOM 1669 HN LYS 1 183 19.423 25.649 29.416 1.00 0.00 0.163 HD ATOM 1670 CA LYS 1 183 19.846 26.879 31.126 1.00 22.60 0.176 C ATOM 1671 CB LYS 1 183 19.723 25.579 31.977 1.00 20.66 0.035 C ATOM 1672 CG LYS 1 183 20.025 25.755 33.457 1.00 17.92 0.004 C ATOM 1673 CD LYS 1 183 19.111 26.808 34.077 1.00 17.52 0.027 C ATOM 1674 CE LYS 1 183 19.763 27.629 35.156 1.00 14.04 0.229 C ATOM 1675 NZ LYS 1 183 20.223 26.786 36.294 1.00 20.35 -0.079 N ATOM 1676 HZ1 LYS 1 183 20.666 27.390 37.016 1.00 0.00 0.274 HD ATOM 1677 HZ2 LYS 1 183 19.409 26.290 36.709 1.00 0.00 0.274 HD ATOM 1678 HZ3 LYS 1 183 20.915 26.089 35.952 1.00 0.00 0.274 HD ATOM 1679 C LYS 1 183 21.235 27.499 31.302 1.00 20.05 0.241 C ATOM 1680 O LYS 1 183 21.378 28.518 31.980 1.00 22.83 -0.271 OA ATOM 1681 N MET 1 184 22.207 26.911 30.632 1.00 16.20 -0.346 N ATOM 1682 HN MET 1 184 21.964 26.100 30.099 1.00 0.00 0.163 HD ATOM 1683 CA MET 1 184 23.573 27.382 30.639 1.00 11.05 0.177 C ATOM 1684 CB MET 1 184 24.394 26.402 29.822 1.00 8.49 0.045 C ATOM 1685 CG MET 1 184 25.780 26.894 29.587 1.00 14.88 0.076 C ATOM 1686 SD MET 1 184 26.715 25.870 28.432 1.00 17.34 -0.173 SA ATOM 1687 CE MET 1 184 25.978 26.395 26.871 1.00 21.35 0.089 C ATOM 1688 C MET 1 184 23.587 28.800 30.061 1.00 12.02 0.241 C ATOM 1689 O MET 1 184 24.091 29.732 30.702 1.00 11.44 -0.271 OA ATOM 1690 N VAL 1 185 22.941 29.046 28.932 1.00 8.21 -0.346 N ATOM 1691 HN VAL 1 185 22.430 28.319 28.474 1.00 0.00 0.163 HD ATOM 1692 CA VAL 1 185 22.984 30.396 28.363 1.00 15.29 0.180 C ATOM 1693 CB VAL 1 185 22.340 30.407 26.969 1.00 14.90 0.009 C ATOM 1694 CG1 VAL 1 185 22.285 31.777 26.303 1.00 14.79 0.012 C ATOM 1695 CG2 VAL 1 185 23.227 29.525 26.130 1.00 10.63 0.012 C ATOM 1696 C VAL 1 185 22.290 31.404 29.285 1.00 15.59 0.241 C ATOM 1697 O VAL 1 185 22.753 32.541 29.424 1.00 18.39 -0.271 OA ATOM 1698 N HSD 1 186 21.249 30.960 29.973 1.00 19.23 -0.346 N ATOM 1699 HN HSD 1 186 20.939 30.027 29.791 1.00 0.00 0.163 HD ATOM 1700 CA HSD 1 186 20.558 31.771 30.964 1.00 20.74 0.182 C ATOM 1701 CB HSD 1 186 19.451 30.922 31.663 1.00 21.50 0.093 C ATOM 1702 CG HSD 1 186 19.052 31.453 33.006 1.00 26.86 0.030 A ATOM 1703 CD2 HSD 1 186 19.509 31.084 34.219 1.00 27.85 0.143 A ATOM 1704 ND1 HSD 1 186 18.283 32.578 33.261 1.00 25.73 -0.353 N ATOM 1705 HD1 HSD 1 186 17.786 33.113 32.608 1.00 0.00 0.166 HD ATOM 1706 CE1 HSD 1 186 18.288 32.871 34.544 1.00 22.60 0.207 A ATOM 1707 NE2 HSD 1 186 19.029 31.971 35.142 1.00 28.40 -0.254 NA ATOM 1708 C HSD 1 186 21.589 32.278 31.977 1.00 18.01 0.241 C ATOM 1709 O HSD 1 186 21.653 33.474 32.250 1.00 19.23 -0.271 OA ATOM 1710 N ASN 1 187 22.389 31.374 32.509 1.00 20.66 -0.346 N ATOM 1711 HN ASN 1 187 22.284 30.424 32.214 1.00 0.00 0.163 HD ATOM 1712 CA ASN 1 187 23.401 31.717 33.495 1.00 20.32 0.185 C ATOM 1713 CB ASN 1 187 24.025 30.451 34.015 1.00 20.54 0.137 C ATOM 1714 CG ASN 1 187 23.223 29.842 35.141 1.00 25.69 0.217 C ATOM 1715 OD1 ASN 1 187 22.014 29.997 35.265 1.00 28.79 -0.274 OA ATOM 1716 ND2 ASN 1 187 23.889 29.169 36.039 1.00 34.37 -0.370 N ATOM 1717 1HD2 ASN 1 187 23.402 28.747 36.804 1.00 0.00 0.159 HD ATOM 1718 2HD2 ASN 1 187 24.882 29.080 35.956 1.00 0.00 0.159 HD ATOM 1719 C ASN 1 187 24.469 32.644 32.956 1.00 23.15 0.241 C ATOM 1720 O ASN 1 187 24.912 33.555 33.665 1.00 27.50 -0.271 OA ATOM 1721 N GLY 1 188 24.840 32.429 31.691 1.00 25.84 -0.351 N ATOM 1722 HN GLY 1 188 24.433 31.648 31.217 1.00 0.00 0.163 HD ATOM 1723 CA GLY 1 188 25.791 33.272 31.002 1.00 18.28 0.225 C ATOM 1724 C GLY 1 188 25.284 34.705 31.006 1.00 22.25 0.236 C ATOM 1725 O GLY 1 188 25.962 35.661 31.439 1.00 18.03 -0.272 OA ATOM 1726 N ILE 1 189 24.028 34.831 30.594 1.00 19.23 -0.346 N ATOM 1727 HN ILE 1 189 23.501 34.023 30.331 1.00 0.00 0.163 HD ATOM 1728 CA ILE 1 189 23.413 36.150 30.524 1.00 23.17 0.180 C ATOM 1729 CB ILE 1 189 22.045 36.021 29.811 1.00 21.49 0.013 C ATOM 1730 CG2 ILE 1 189 21.359 37.342 29.793 1.00 23.83 0.012 C ATOM 1731 CG1 ILE 1 189 22.256 35.641 28.345 1.00 24.39 0.002 C ATOM 1732 CD1 ILE 1 189 20.941 35.496 27.578 1.00 0.00 0.005 C ATOM 1733 C ILE 1 189 23.289 36.768 31.925 1.00 21.44 0.241 C ATOM 1734 O ILE 1 189 23.466 37.992 32.039 1.00 22.82 -0.271 OA ATOM 1735 N GLU 1 190 23.106 35.945 32.961 1.00 20.23 -0.346 N ATOM 1736 HN GLU 1 190 23.007 34.975 32.738 1.00 0.00 0.163 HD ATOM 1737 CA GLU 1 190 23.045 36.381 34.360 1.00 21.21 0.177 C ATOM 1738 CB GLU 1 190 22.700 35.164 35.213 1.00 22.13 0.045 C ATOM 1739 CG GLU 1 190 22.810 35.272 36.725 1.00 25.18 0.116 C ATOM 1740 CD GLU 1 190 22.665 33.929 37.410 1.00 27.10 0.172 C ATOM 1741 OE1 GLU 1 190 21.531 33.427 37.501 1.00 31.32 -0.648 OA ATOM 1742 OE2 GLU 1 190 23.686 33.360 37.858 1.00 31.59 -0.648 OA ATOM 1743 C GLU 1 190 24.394 36.995 34.773 1.00 21.71 0.241 C ATOM 1744 O GLU 1 190 24.439 38.084 35.362 1.00 21.45 -0.271 OA ATOM 1745 N TYR 1 191 25.487 36.326 34.412 1.00 20.83 -0.346 N ATOM 1746 HN TYR 1 191 25.354 35.456 33.937 1.00 0.00 0.163 HD ATOM 1747 CA TYR 1 191 26.845 36.810 34.681 1.00 19.29 0.180 C ATOM 1748 CB TYR 1 191 27.896 35.829 34.090 1.00 13.99 0.073 C ATOM 1749 CG TYR 1 191 28.402 34.653 34.905 1.00 11.83 -0.056 A ATOM 1750 CD1 TYR 1 191 27.550 33.832 35.642 1.00 9.74 0.010 A ATOM 1751 CE1 TYR 1 191 28.029 32.704 36.285 1.00 7.30 0.037 A ATOM 1752 CD2 TYR 1 191 29.768 34.319 34.856 1.00 11.19 0.010 A ATOM 1753 CE2 TYR 1 191 30.254 33.194 35.499 1.00 10.25 0.037 A ATOM 1754 CZ TYR 1 191 29.370 32.395 36.225 1.00 9.47 0.065 A ATOM 1755 OH TYR 1 191 29.832 31.278 36.885 1.00 11.22 -0.361 OA ATOM 1756 HH TYR 1 191 30.767 31.197 36.753 1.00 0.00 0.217 HD ATOM 1757 C TYR 1 191 27.072 38.210 34.079 1.00 15.46 0.241 C ATOM 1758 O TYR 1 191 27.618 39.119 34.716 1.00 15.27 -0.271 OA ATOM 1759 N GLY 1 192 26.619 38.363 32.834 1.00 19.34 -0.351 N ATOM 1760 HN GLY 1 192 26.186 37.565 32.415 1.00 0.00 0.163 HD ATOM 1761 CA GLY 1 192 26.726 39.606 32.083 1.00 18.98 0.225 C ATOM 1762 C GLY 1 192 26.000 40.766 32.737 1.00 20.85 0.236 C ATOM 1763 O GLY 1 192 26.586 41.837 32.931 1.00 18.70 -0.272 OA ATOM 1764 N ASP 1 193 24.747 40.517 33.126 1.00 19.37 -0.346 N ATOM 1765 HN ASP 1 193 24.367 39.607 32.959 1.00 0.00 0.163 HD ATOM 1766 CA ASP 1 193 23.939 41.524 33.776 1.00 18.03 0.186 C ATOM 1767 CB ASP 1 193 22.515 41.059 34.009 1.00 17.08 0.147 C ATOM 1768 CG ASP 1 193 21.656 40.945 32.764 1.00 17.23 0.175 C ATOM 1769 OD1 ASP 1 193 21.865 41.676 31.765 1.00 11.08 -0.648 OA ATOM 1770 OD2 ASP 1 193 20.748 40.095 32.801 1.00 15.94 -0.648 OA ATOM 1771 C ASP 1 193 24.511 41.903 35.111 1.00 18.62 0.241 C ATOM 1772 O ASP 1 193 24.475 43.092 35.422 1.00 23.19 -0.271 OA ATOM 1773 N MET 1 194 25.074 40.953 35.854 1.00 19.26 -0.346 N ATOM 1774 HN MET 1 194 25.046 40.015 35.509 1.00 0.00 0.163 HD ATOM 1775 CA MET 1 194 25.724 41.239 37.145 1.00 19.00 0.177 C ATOM 1776 CB MET 1 194 26.119 39.907 37.849 1.00 21.48 0.045 C ATOM 1777 CG MET 1 194 24.896 39.242 38.487 1.00 16.41 0.076 C ATOM 1778 SD MET 1 194 25.116 37.487 38.798 1.00 19.72 -0.173 SA ATOM 1779 CE MET 1 194 26.130 37.499 40.271 1.00 16.86 0.089 C ATOM 1780 C MET 1 194 26.945 42.116 36.923 1.00 17.63 0.241 C ATOM 1781 O MET 1 194 27.062 43.164 37.564 1.00 19.40 -0.271 OA ATOM 1782 N GLN 1 195 27.779 41.786 35.926 1.00 18.81 -0.346 N ATOM 1783 HN GLN 1 195 27.571 40.973 35.383 1.00 0.00 0.163 HD ATOM 1784 CA GLN 1 195 28.973 42.582 35.620 1.00 18.58 0.177 C ATOM 1785 CB GLN 1 195 29.819 41.903 34.512 1.00 15.15 0.044 C ATOM 1786 CG GLN 1 195 31.177 42.590 34.249 1.00 23.58 0.105 C ATOM 1787 CD GLN 1 195 32.009 42.874 35.492 1.00 23.51 0.215 C ATOM 1788 OE1 GLN 1 195 32.302 41.988 36.282 1.00 24.40 -0.274 OA ATOM 1789 NE2 GLN 1 195 32.380 44.101 35.783 1.00 26.24 -0.370 N ATOM 1790 1HE2 GLN 1 195 32.926 44.272 36.603 1.00 0.00 0.159 HD ATOM 1791 2HE2 GLN 1 195 32.113 44.855 35.182 1.00 0.00 0.159 HD ATOM 1792 C GLN 1 195 28.637 44.002 35.183 1.00 16.03 0.241 C ATOM 1793 O GLN 1 195 29.311 44.945 35.624 1.00 19.10 -0.271 OA ATOM 1794 N LEU 1 196 27.612 44.142 34.341 1.00 17.01 -0.346 N ATOM 1795 HN LEU 1 196 27.157 43.315 34.013 1.00 0.00 0.163 HD ATOM 1796 CA LEU 1 196 27.116 45.436 33.870 1.00 19.88 0.177 C ATOM 1797 CB LEU 1 196 25.904 45.184 32.956 1.00 19.81 0.038 C ATOM 1798 CG LEU 1 196 26.226 44.729 31.531 1.00 22.97 -0.020 C ATOM 1799 CD1 LEU 1 196 24.946 44.582 30.734 1.00 23.00 0.009 C ATOM 1800 CD2 LEU 1 196 27.115 45.769 30.861 1.00 21.16 0.009 C ATOM 1801 C LEU 1 196 26.734 46.362 35.052 1.00 21.59 0.241 C ATOM 1802 O LEU 1 196 27.176 47.518 35.159 1.00 20.70 -0.271 OA ATOM 1803 N ILE 1 197 25.979 45.799 35.997 1.00 22.71 -0.346 N ATOM 1804 HN ILE 1 197 25.707 44.848 35.850 1.00 0.00 0.163 HD ATOM 1805 CA ILE 1 197 25.549 46.495 37.197 1.00 17.61 0.180 C ATOM 1806 CB ILE 1 197 24.615 45.555 38.026 1.00 16.45 0.013 C ATOM 1807 CG2 ILE 1 197 24.447 46.109 39.446 1.00 20.05 0.012 C ATOM 1808 CG1 ILE 1 197 23.239 45.450 37.334 1.00 13.15 0.002 C ATOM 1809 CD1 ILE 1 197 22.266 44.544 38.089 1.00 0.00 0.005 C ATOM 1810 C ILE 1 197 26.779 46.913 37.989 1.00 16.41 0.241 C ATOM 1811 O ILE 1 197 26.831 48.067 38.424 1.00 13.47 -0.271 OA ATOM 1812 N CYS 1 198 27.766 46.024 38.131 1.00 17.34 -0.345 N ATOM 1813 HN CYS 1 198 27.678 45.114 37.726 1.00 0.00 0.163 HD ATOM 1814 CA CYS 1 198 28.974 46.374 38.876 1.00 21.28 0.185 C ATOM 1815 CB CYS 1 198 29.975 45.243 38.908 1.00 20.77 0.105 C ATOM 1816 SG CYS 1 198 29.352 43.834 39.836 1.00 17.46 -0.180 SA ATOM 1817 HG CYS 1 198 30.267 42.862 39.837 1.00 0.00 0.101 HD ATOM 1818 C CYS 1 198 29.679 47.572 38.270 1.00 20.55 0.241 C ATOM 1819 O CYS 1 198 30.190 48.421 39.005 1.00 20.14 -0.271 OA ATOM 1820 N GLU 1 199 29.705 47.652 36.944 1.00 20.85 -0.346 N ATOM 1821 HN GLU 1 199 29.268 46.932 36.406 1.00 0.00 0.163 HD ATOM 1822 CA GLU 1 199 30.359 48.770 36.266 1.00 20.42 0.177 C ATOM 1823 CB GLU 1 199 30.493 48.438 34.766 1.00 19.84 0.045 C ATOM 1824 CG GLU 1 199 31.562 47.357 34.596 1.00 18.20 0.116 C ATOM 1825 CD GLU 1 199 31.739 46.775 33.209 1.00 19.01 0.172 C ATOM 1826 OE1 GLU 1 199 31.425 47.439 32.205 1.00 24.52 -0.648 OA ATOM 1827 OE2 GLU 1 199 32.226 45.643 33.118 1.00 15.43 -0.648 OA ATOM 1828 C GLU 1 199 29.623 50.080 36.484 1.00 16.28 0.241 C ATOM 1829 O GLU 1 199 30.287 51.075 36.811 1.00 19.43 -0.271 OA ATOM 1830 N ALA 1 200 28.299 50.073 36.386 1.00 15.28 -0.346 N ATOM 1831 HN ALA 1 200 27.860 49.219 36.107 1.00 0.00 0.163 HD ATOM 1832 CA ALA 1 200 27.475 51.260 36.670 1.00 16.19 0.172 C ATOM 1833 CB ALA 1 200 25.989 50.905 36.583 1.00 15.35 0.042 C ATOM 1834 C ALA 1 200 27.810 51.732 38.082 1.00 17.09 0.240 C ATOM 1835 O ALA 1 200 28.154 52.893 38.267 1.00 23.45 -0.271 OA ATOM 1836 N TYR 1 201 27.814 50.812 39.049 1.00 19.81 -0.346 N ATOM 1837 HN TYR 1 201 27.569 49.892 38.743 1.00 0.00 0.163 HD ATOM 1838 CA TYR 1 201 28.139 51.050 40.464 1.00 18.47 0.180 C ATOM 1839 CB TYR 1 201 28.037 49.699 41.207 1.00 19.70 0.073 C ATOM 1840 CG TYR 1 201 28.583 49.651 42.617 1.00 21.30 -0.056 A ATOM 1841 CD1 TYR 1 201 28.013 50.419 43.650 1.00 23.35 0.010 A ATOM 1842 CE1 TYR 1 201 28.575 50.401 44.919 1.00 24.70 0.037 A ATOM 1843 CD2 TYR 1 201 29.713 48.864 42.905 1.00 23.65 0.010 A ATOM 1844 CE2 TYR 1 201 30.279 48.848 44.186 1.00 24.42 0.037 A ATOM 1845 CZ TYR 1 201 29.702 49.619 45.190 1.00 24.42 0.065 A ATOM 1846 OH TYR 1 201 30.262 49.696 46.457 1.00 30.41 -0.361 OA ATOM 1847 HH TYR 1 201 31.014 49.120 46.506 1.00 0.00 0.217 HD ATOM 1848 C TYR 1 201 29.514 51.679 40.656 1.00 19.52 0.241 C ATOM 1849 O TYR 1 201 29.691 52.627 41.433 1.00 21.15 -0.271 OA ATOM 1850 N HSE 1 202 30.489 51.149 39.937 1.00 20.77 -0.346 N ATOM 1851 HN HSE 1 202 30.299 50.360 39.352 1.00 0.00 0.163 HD ATOM 1852 CA HSE 1 202 31.829 51.701 39.989 1.00 19.92 0.182 C ATOM 1853 CB HSE 1 202 32.756 50.829 39.163 1.00 19.63 0.095 C ATOM 1854 CG HSE 1 202 34.154 50.831 39.705 1.00 22.15 0.053 A ATOM 1855 ND1 HSE 1 202 35.044 49.830 39.413 1.00 21.70 -0.247 NA ATOM 1856 CE1 HSE 1 202 36.155 49.992 40.094 1.00 20.76 0.207 C ATOM 1857 NE2 HSE 1 202 36.026 51.075 40.829 1.00 18.14 -0.359 N ATOM 1858 HE2 HSE 1 202 36.722 51.410 41.432 1.00 0.00 0.166 HD ATOM 1859 CD2 HSE 1 202 34.793 51.626 40.608 1.00 20.01 0.116 A ATOM 1860 C HSE 1 202 31.868 53.155 39.483 1.00 20.10 0.241 C ATOM 1861 O HSE 1 202 32.545 53.996 40.095 1.00 24.72 -0.271 OA ATOM 1862 N LEU 1 203 31.149 53.506 38.432 1.00 19.49 -0.346 N ATOM 1863 HN LEU 1 203 30.595 52.817 37.964 1.00 0.00 0.163 HD ATOM 1864 CA LEU 1 203 31.149 54.882 37.942 1.00 20.45 0.177 C ATOM 1865 CB LEU 1 203 30.394 54.906 36.621 1.00 19.74 0.038 C ATOM 1866 CG LEU 1 203 31.140 54.222 35.491 1.00 19.29 -0.020 C ATOM 1867 CD1 LEU 1 203 30.220 53.999 34.316 1.00 20.43 0.009 C ATOM 1868 CD2 LEU 1 203 32.325 55.085 35.116 1.00 20.06 0.009 C ATOM 1869 C LEU 1 203 30.524 55.834 38.956 1.00 20.87 0.241 C ATOM 1870 O LEU 1 203 31.053 56.924 39.188 1.00 21.46 -0.271 OA ATOM 1871 N MET 1 204 29.456 55.409 39.618 1.00 24.40 -0.346 N ATOM 1872 HN MET 1 204 29.089 54.508 39.387 1.00 0.00 0.163 HD ATOM 1873 CA MET 1 204 28.813 56.211 40.658 1.00 26.08 0.177 C ATOM 1874 CB MET 1 204 27.569 55.517 41.163 1.00 27.51 0.045 C ATOM 1875 CG MET 1 204 26.460 55.517 40.153 1.00 33.29 0.076 C ATOM 1876 SD MET 1 204 24.963 54.771 40.827 1.00 37.86 -0.173 SA ATOM 1877 CE MET 1 204 25.020 53.284 39.835 1.00 34.06 0.089 C ATOM 1878 C MET 1 204 29.745 56.449 41.855 1.00 27.36 0.241 C ATOM 1879 O MET 1 204 29.957 57.615 42.243 1.00 26.37 -0.271 OA ATOM 1880 N LYS 1 205 30.332 55.364 42.376 1.00 25.33 -0.346 N ATOM 1881 HN LYS 1 205 30.131 54.481 41.953 1.00 0.00 0.163 HD ATOM 1882 CA LYS 1 205 31.233 55.431 43.514 1.00 25.94 0.176 C ATOM 1883 CB LYS 1 205 31.668 54.022 43.878 1.00 25.23 0.035 C ATOM 1884 CG LYS 1 205 32.387 53.999 45.210 1.00 24.46 0.004 C ATOM 1885 CD LYS 1 205 32.394 52.634 45.874 1.00 26.04 0.027 C ATOM 1886 CE LYS 1 205 33.155 51.611 45.058 1.00 26.42 0.229 C ATOM 1887 NZ LYS 1 205 34.602 51.928 45.015 1.00 26.75 -0.079 N ATOM 1888 HZ1 LYS 1 205 35.098 51.210 44.449 1.00 0.00 0.274 HD ATOM 1889 HZ2 LYS 1 205 34.739 52.864 44.584 1.00 0.00 0.274 HD ATOM 1890 HZ3 LYS 1 205 34.985 51.932 45.982 1.00 0.00 0.274 HD ATOM 1891 C LYS 1 205 32.446 56.311 43.241 1.00 30.56 0.241 C ATOM 1892 O LYS 1 205 32.607 57.365 43.854 1.00 31.54 -0.271 OA ATOM 1893 N ASP 1 206 33.225 55.977 42.220 1.00 34.53 -0.346 N ATOM 1894 HN ASP 1 206 32.938 55.230 41.620 1.00 0.00 0.163 HD ATOM 1895 CA ASP 1 206 34.485 56.677 41.960 1.00 35.61 0.186 C ATOM 1896 CB ASP 1 206 35.537 55.713 41.379 1.00 34.40 0.147 C ATOM 1897 CG ASP 1 206 35.972 54.560 42.267 1.00 33.11 0.175 C ATOM 1898 OD1 ASP 1 206 35.210 54.113 43.152 1.00 29.55 -0.648 OA ATOM 1899 OD2 ASP 1 206 37.100 54.079 42.052 1.00 35.04 -0.648 OA ATOM 1900 C ASP 1 206 34.480 57.898 41.055 1.00 34.84 0.241 C ATOM 1901 O ASP 1 206 35.423 58.674 41.197 1.00 38.84 -0.271 OA ATOM 1902 N VAL 1 207 33.557 58.072 40.114 1.00 31.33 -0.346 N ATOM 1903 HN VAL 1 207 32.853 57.376 39.972 1.00 0.00 0.163 HD ATOM 1904 CA VAL 1 207 33.570 59.278 39.287 1.00 31.47 0.180 C ATOM 1905 CB VAL 1 207 33.012 59.020 37.847 1.00 27.68 0.009 C ATOM 1906 CG1 VAL 1 207 33.028 60.294 36.999 1.00 24.49 0.012 C ATOM 1907 CG2 VAL 1 207 33.879 57.948 37.190 1.00 26.48 0.012 C ATOM 1908 C VAL 1 207 32.693 60.309 39.991 1.00 32.25 0.241 C ATOM 1909 O VAL 1 207 33.140 61.405 40.337 1.00 35.95 -0.271 OA ATOM 1910 N LEU 1 208 31.463 59.883 40.236 1.00 32.43 -0.346 N ATOM 1911 HN LEU 1 208 31.232 58.944 39.983 1.00 0.00 0.163 HD ATOM 1912 CA LEU 1 208 30.434 60.700 40.849 1.00 31.14 0.177 C ATOM 1913 CB LEU 1 208 29.092 60.106 40.422 1.00 28.20 0.038 C ATOM 1914 CG LEU 1 208 28.208 60.936 39.520 1.00 24.50 -0.020 C ATOM 1915 CD1 LEU 1 208 29.032 61.546 38.442 1.00 22.64 0.009 C ATOM 1916 CD2 LEU 1 208 27.143 60.066 38.888 1.00 22.39 0.009 C ATOM 1917 C LEU 1 208 30.526 60.841 42.368 1.00 33.94 0.240 C ATOM 1918 O LEU 1 208 29.830 61.705 42.897 1.00 36.78 -0.271 OA ATOM 1919 N GLY 1 209 31.274 60.018 43.109 1.00 34.72 -0.351 N ATOM 1920 HN GLY 1 209 31.718 59.240 42.664 1.00 0.00 0.163 HD ATOM 1921 CA GLY 1 209 31.452 60.233 44.542 1.00 34.09 0.225 C ATOM 1922 C GLY 1 209 30.227 59.980 45.412 1.00 34.26 0.236 C ATOM 1923 O GLY 1 209 30.070 60.574 46.490 1.00 40.07 -0.272 OA ATOM 1924 N LEU 1 210 29.359 59.095 44.964 1.00 31.90 -0.346 N ATOM 1925 HN LEU 1 210 29.538 58.645 44.089 1.00 0.00 0.163 HD ATOM 1926 CA LEU 1 210 28.152 58.750 45.697 1.00 29.62 0.177 C ATOM 1927 CB LEU 1 210 27.121 58.215 44.723 1.00 27.37 0.038 C ATOM 1928 CG LEU 1 210 26.116 59.225 44.191 1.00 29.63 -0.020 C ATOM 1929 CD1 LEU 1 210 26.795 60.515 43.742 1.00 27.91 0.009 C ATOM 1930 CD2 LEU 1 210 25.358 58.541 43.063 1.00 28.31 0.009 C ATOM 1931 C LEU 1 210 28.337 57.742 46.819 1.00 29.50 0.240 C ATOM 1932 O LEU 1 210 28.996 56.718 46.652 1.00 31.80 -0.271 OA ATOM 1933 N GLY 1 211 27.731 58.053 47.959 1.00 29.23 -0.351 N ATOM 1934 HN GLY 1 211 27.282 58.944 48.024 1.00 0.00 0.163 HD ATOM 1935 CA GLY 1 211 27.704 57.146 49.094 1.00 27.37 0.225 C ATOM 1936 C GLY 1 211 26.694 56.059 48.796 1.00 28.32 0.236 C ATOM 1937 O GLY 1 211 25.863 56.240 47.890 1.00 29.10 -0.272 OA ATOM 1938 N HSD 1 212 26.644 54.970 49.548 1.00 31.97 -0.346 N ATOM 1939 HN HSD 1 212 27.218 54.899 50.364 1.00 0.00 0.163 HD ATOM 1940 CA HSD 1 212 25.751 53.870 49.190 1.00 33.09 0.182 C ATOM 1941 CB HSD 1 212 26.097 52.617 50.003 1.00 30.82 0.093 C ATOM 1942 CG HSD 1 212 27.464 52.123 49.652 1.00 32.65 0.030 A ATOM 1943 CD2 HSD 1 212 27.903 51.048 48.944 1.00 33.75 0.143 A ATOM 1944 ND1 HSD 1 212 28.602 52.809 50.010 1.00 35.04 -0.353 N ATOM 1945 HD1 HSD 1 212 28.652 53.637 50.531 1.00 0.00 0.166 HD ATOM 1946 CE1 HSD 1 212 29.686 52.198 49.550 1.00 37.83 0.207 A ATOM 1947 NE2 HSD 1 212 29.280 51.114 48.895 1.00 33.08 -0.254 NA ATOM 1948 C HSD 1 212 24.278 54.205 49.359 1.00 37.25 0.241 C ATOM 1949 O HSD 1 212 23.462 53.579 48.678 1.00 39.22 -0.271 OA ATOM 1950 N LYS 1 213 23.895 55.189 50.169 1.00 41.31 -0.346 N ATOM 1951 HN LYS 1 213 24.571 55.685 50.714 1.00 0.00 0.163 HD ATOM 1952 CA LYS 1 213 22.487 55.546 50.263 1.00 43.73 0.176 C ATOM 1953 CB LYS 1 213 22.217 56.492 51.469 1.00 47.68 0.035 C ATOM 1954 CG LYS 1 213 21.909 55.682 52.739 1.00 51.56 0.004 C ATOM 1955 CD LYS 1 213 21.240 56.409 53.923 1.00 56.23 0.027 C ATOM 1956 CE LYS 1 213 22.127 57.299 54.819 1.00 58.82 0.229 C ATOM 1957 NZ LYS 1 213 22.387 58.661 54.263 1.00 60.18 -0.079 N ATOM 1958 HZ1 LYS 1 213 22.988 59.195 54.922 1.00 0.00 0.274 HD ATOM 1959 HZ2 LYS 1 213 22.869 58.575 53.346 1.00 0.00 0.274 HD ATOM 1960 HZ3 LYS 1 213 21.484 59.161 54.134 1.00 0.00 0.274 HD ATOM 1961 C LYS 1 213 22.035 56.209 48.967 1.00 42.18 0.241 C ATOM 1962 O LYS 1 213 21.039 55.748 48.395 1.00 42.55 -0.271 OA ATOM 1963 N GLU 1 214 22.786 57.175 48.414 1.00 40.73 -0.346 N ATOM 1964 HN GLU 1 214 23.651 57.433 48.844 1.00 0.00 0.163 HD ATOM 1965 CA GLU 1 214 22.348 57.858 47.180 1.00 38.98 0.177 C ATOM 1966 CB GLU 1 214 23.218 59.069 46.806 1.00 40.00 0.045 C ATOM 1967 CG GLU 1 214 23.392 60.092 47.895 1.00 44.44 0.116 C ATOM 1968 CD GLU 1 214 24.683 59.837 48.646 1.00 50.57 0.172 C ATOM 1969 OE1 GLU 1 214 24.702 59.005 49.589 1.00 53.95 -0.648 OA ATOM 1970 OE2 GLU 1 214 25.691 60.479 48.278 1.00 49.72 -0.648 OA ATOM 1971 C GLU 1 214 22.410 56.881 46.012 1.00 33.54 0.241 C ATOM 1972 O GLU 1 214 21.510 56.852 45.161 1.00 33.48 -0.271 OA ATOM 1973 N MET 1 215 23.440 56.049 46.077 1.00 27.47 -0.346 N ATOM 1974 HN MET 1 215 24.072 56.182 46.840 1.00 0.00 0.163 HD ATOM 1975 CA MET 1 215 23.682 54.983 45.114 1.00 28.41 0.177 C ATOM 1976 CB MET 1 215 25.019 54.403 45.526 1.00 25.09 0.045 C ATOM 1977 CG MET 1 215 25.795 53.579 44.559 1.00 25.93 0.076 C ATOM 1978 SD MET 1 215 27.513 54.129 44.568 1.00 27.83 -0.173 SA ATOM 1979 CE MET 1 215 28.189 53.585 46.134 1.00 23.42 0.089 C ATOM 1980 C MET 1 215 22.496 53.987 45.134 1.00 27.10 0.241 C ATOM 1981 O MET 1 215 21.982 53.652 44.060 1.00 29.36 -0.271 OA ATOM 1982 N ALA 1 216 21.957 53.579 46.291 1.00 23.69 -0.346 N ATOM 1983 HN ALA 1 216 22.379 53.896 47.141 1.00 0.00 0.163 HD ATOM 1984 CA ALA 1 216 20.788 52.698 46.343 1.00 25.62 0.172 C ATOM 1985 CB ALA 1 216 20.536 52.210 47.762 1.00 24.22 0.042 C ATOM 1986 C ALA 1 216 19.543 53.433 45.844 1.00 28.66 0.240 C ATOM 1987 O ALA 1 216 18.678 52.821 45.192 1.00 32.45 -0.271 OA ATOM 1988 N LYS 1 217 19.464 54.735 46.122 1.00 29.30 -0.346 N ATOM 1989 HN LYS 1 217 20.201 55.128 46.672 1.00 0.00 0.163 HD ATOM 1990 CA LYS 1 217 18.366 55.586 45.662 1.00 33.26 0.176 C ATOM 1991 CB LYS 1 217 18.553 56.990 46.282 1.00 35.78 0.035 C ATOM 1992 CG LYS 1 217 17.357 57.933 46.204 1.00 45.69 0.004 C ATOM 1993 CD LYS 1 217 17.316 58.939 47.379 1.00 48.33 0.027 C ATOM 1994 CE LYS 1 217 16.152 59.946 47.293 1.00 50.17 0.229 C ATOM 1995 NZ LYS 1 217 16.350 60.930 46.183 1.00 53.58 -0.079 N ATOM 1996 HZ1 LYS 1 217 15.547 61.590 46.158 1.00 0.00 0.274 HD ATOM 1997 HZ2 LYS 1 217 17.230 61.461 46.343 1.00 0.00 0.274 HD ATOM 1998 HZ3 LYS 1 217 16.411 60.423 45.277 1.00 0.00 0.274 HD ATOM 1999 C LYS 1 217 18.345 55.628 44.123 1.00 30.35 0.241 C ATOM 2000 O LYS 1 217 17.279 55.492 43.508 1.00 27.40 -0.271 OA ATOM 2001 N ALA 1 218 19.526 55.706 43.509 1.00 31.11 -0.346 N ATOM 2002 HN ALA 1 218 20.343 55.745 44.085 1.00 0.00 0.163 HD ATOM 2003 CA ALA 1 218 19.661 55.736 42.054 1.00 31.03 0.172 C ATOM 2004 CB ALA 1 218 21.107 56.036 41.711 1.00 26.50 0.042 C ATOM 2005 C ALA 1 218 19.219 54.390 41.471 1.00 33.09 0.240 C ATOM 2006 O ALA 1 218 18.440 54.351 40.504 1.00 31.60 -0.271 OA ATOM 2007 N PHE 1 219 19.656 53.286 42.082 1.00 31.95 -0.346 N ATOM 2008 HN PHE 1 219 20.298 53.352 42.846 1.00 0.00 0.163 HD ATOM 2009 CA PHE 1 219 19.195 51.979 41.634 1.00 31.87 0.180 C ATOM 2010 CB PHE 1 219 19.920 50.855 42.430 1.00 30.64 0.073 C ATOM 2011 CG PHE 1 219 21.141 50.338 41.709 1.00 27.66 -0.056 A ATOM 2012 CD1 PHE 1 219 20.999 49.518 40.576 1.00 26.87 0.007 A ATOM 2013 CD2 PHE 1 219 22.423 50.792 42.047 1.00 28.23 0.007 A ATOM 2014 CE1 PHE 1 219 22.106 49.169 39.798 1.00 26.17 0.001 A ATOM 2015 CE2 PHE 1 219 23.530 50.434 41.265 1.00 27.23 0.001 A ATOM 2016 CZ PHE 1 219 23.373 49.627 40.137 1.00 26.16 0.000 A ATOM 2017 C PHE 1 219 17.674 51.828 41.761 1.00 33.08 0.241 C ATOM 2018 O PHE 1 219 17.055 51.377 40.780 1.00 33.44 -0.271 OA ATOM 2019 N GLU 1 220 17.034 52.241 42.869 1.00 33.63 -0.346 N ATOM 2020 HN GLU 1 220 17.579 52.637 43.608 1.00 0.00 0.163 HD ATOM 2021 CA GLU 1 220 15.572 52.126 43.017 1.00 34.87 0.177 C ATOM 2022 CB GLU 1 220 15.098 52.683 44.357 1.00 35.37 0.045 C ATOM 2023 CG GLU 1 220 15.372 51.763 45.528 1.00 45.34 0.116 C ATOM 2024 CD GLU 1 220 14.974 52.324 46.886 1.00 49.22 0.172 C ATOM 2025 OE1 GLU 1 220 13.787 52.199 47.245 1.00 52.32 -0.648 OA ATOM 2026 OE2 GLU 1 220 15.843 52.871 47.607 1.00 50.46 -0.648 OA ATOM 2027 C GLU 1 220 14.810 52.865 41.910 1.00 36.48 0.241 C ATOM 2028 O GLU 1 220 13.834 52.315 41.374 1.00 36.86 -0.271 OA ATOM 2029 N GLU 1 221 15.269 54.069 41.541 1.00 35.61 -0.346 N ATOM 2030 HN GLU 1 221 16.042 54.445 42.051 1.00 0.00 0.163 HD ATOM 2031 CA GLU 1 221 14.686 54.832 40.439 1.00 36.66 0.177 C ATOM 2032 CB GLU 1 221 15.407 56.156 40.196 1.00 41.81 0.045 C ATOM 2033 CG GLU 1 221 15.300 57.160 41.310 1.00 50.77 0.116 C ATOM 2034 CD GLU 1 221 13.860 57.502 41.620 1.00 59.59 0.172 C ATOM 2035 OE1 GLU 1 221 13.212 58.174 40.783 1.00 62.09 -0.648 OA ATOM 2036 OE2 GLU 1 221 13.379 57.084 42.702 1.00 64.83 -0.648 OA ATOM 2037 C GLU 1 221 14.767 54.052 39.141 1.00 33.84 0.241 C ATOM 2038 O GLU 1 221 13.782 53.960 38.406 1.00 31.85 -0.271 OA ATOM 2039 N TRP 1 222 15.929 53.456 38.901 1.00 34.75 -0.346 N ATOM 2040 HN TRP 1 222 16.643 53.545 39.595 1.00 0.00 0.163 HD ATOM 2041 CA TRP 1 222 16.192 52.688 37.678 1.00 36.08 0.181 C ATOM 2042 CB TRP 1 222 17.645 52.253 37.637 1.00 35.02 0.075 C ATOM 2043 CG TRP 1 222 18.588 53.395 37.481 1.00 34.25 -0.028 A ATOM 2044 CD2 TRP 1 222 20.011 53.278 37.362 1.00 34.98 -0.002 A ATOM 2045 CE2 TRP 1 222 20.528 54.606 37.243 1.00 32.97 0.042 A ATOM 2046 CE3 TRP 1 222 20.904 52.175 37.331 1.00 35.45 0.014 C ATOM 2047 CD1 TRP 1 222 18.284 54.732 37.436 1.00 32.68 0.096 A ATOM 2048 NE1 TRP 1 222 19.437 55.452 37.298 1.00 32.51 -0.365 N ATOM 2049 HE1 TRP 1 222 19.447 56.431 37.249 1.00 0.00 0.165 HD ATOM 2050 CZ2 TRP 1 222 21.915 54.844 37.114 1.00 30.98 0.030 A ATOM 2051 CZ3 TRP 1 222 22.270 52.436 37.198 1.00 34.46 0.001 A ATOM 2052 CH2 TRP 1 222 22.761 53.756 37.089 1.00 29.63 0.002 A ATOM 2053 C TRP 1 222 15.319 51.455 37.547 1.00 36.28 0.241 C ATOM 2054 O TRP 1 222 14.936 51.080 36.434 1.00 36.73 -0.271 OA ATOM 2055 N ASN 1 223 14.991 50.862 38.693 1.00 35.63 -0.346 N ATOM 2056 HN ASN 1 223 15.366 51.223 39.546 1.00 0.00 0.163 HD ATOM 2057 CA ASN 1 223 14.107 49.712 38.724 1.00 34.23 0.185 C ATOM 2058 CB ASN 1 223 14.155 49.062 40.104 1.00 34.87 0.137 C ATOM 2059 CG ASN 1 223 13.477 47.708 40.154 1.00 35.13 0.217 C ATOM 2060 OD1 ASN 1 223 13.695 46.852 39.291 1.00 36.51 -0.274 OA ATOM 2061 ND2 ASN 1 223 12.643 47.485 41.161 1.00 39.29 -0.370 N ATOM 2062 1HD2 ASN 1 223 12.175 46.604 41.231 1.00 0.00 0.159 HD ATOM 2063 2HD2 ASN 1 223 12.488 48.199 41.843 1.00 0.00 0.159 HD ATOM 2064 C ASN 1 223 12.683 50.142 38.402 1.00 33.00 0.241 C ATOM 2065 O ASN 1 223 11.842 49.266 38.249 1.00 32.57 -0.271 OA ATOM 2066 N LYS 1 224 12.343 51.434 38.333 1.00 36.07 -0.346 N ATOM 2067 HN LYS 1 224 13.042 52.100 38.593 1.00 0.00 0.163 HD ATOM 2068 CA LYS 1 224 11.013 51.899 37.900 1.00 39.04 0.176 C ATOM 2069 CB LYS 1 224 10.527 53.108 38.761 1.00 40.60 0.035 C ATOM 2070 CG LYS 1 224 10.070 52.670 40.165 1.00 46.67 0.004 C ATOM 2071 CD LYS 1 224 9.417 53.683 41.124 1.00 47.53 0.027 C ATOM 2072 CE LYS 1 224 10.344 54.589 41.944 1.00 48.67 0.229 C ATOM 2073 NZ LYS 1 224 10.990 55.670 41.138 1.00 50.77 -0.079 N ATOM 2074 HZ1 LYS 1 224 11.601 56.243 41.754 1.00 0.00 0.274 HD ATOM 2075 HZ2 LYS 1 224 11.562 55.243 40.381 1.00 0.00 0.274 HD ATOM 2076 HZ3 LYS 1 224 10.256 56.275 40.718 1.00 0.00 0.274 HD ATOM 2077 C LYS 1 224 11.045 52.307 36.425 1.00 39.43 0.241 C ATOM 2078 O LYS 1 224 10.014 52.703 35.878 1.00 42.46 -0.271 OA ATOM 2079 N THR 1 225 12.182 52.251 35.742 1.00 41.85 -0.344 N ATOM 2080 HN THR 1 225 12.999 51.946 36.231 1.00 0.00 0.163 HD ATOM 2081 CA THR 1 225 12.275 52.614 34.328 1.00 40.12 0.205 C ATOM 2082 CB THR 1 225 13.496 53.599 34.121 1.00 40.59 0.146 C ATOM 2083 OG1 THR 1 225 14.740 52.936 34.424 1.00 41.94 -0.393 OA ATOM 2084 HG1 THR 1 225 15.429 53.572 34.283 1.00 0.00 0.210 HD ATOM 2085 CG2 THR 1 225 13.373 54.821 35.027 1.00 38.07 0.042 C ATOM 2086 C THR 1 225 12.424 51.305 33.527 1.00 38.69 0.243 C ATOM 2087 O THR 1 225 12.035 50.233 34.002 1.00 39.93 -0.271 OA ATOM 2088 N GLU 1 226 13.033 51.311 32.345 1.00 36.08 -0.346 N ATOM 2089 HN GLU 1 226 13.403 52.191 32.046 1.00 0.00 0.163 HD ATOM 2090 CA GLU 1 226 13.182 50.134 31.493 1.00 34.90 0.177 C ATOM 2091 CB GLU 1 226 13.842 50.512 30.163 1.00 37.94 0.045 C ATOM 2092 CG GLU 1 226 13.183 51.594 29.308 1.00 40.25 0.116 C ATOM 2093 CD GLU 1 226 13.777 52.979 29.496 1.00 41.56 0.172 C ATOM 2094 OE1 GLU 1 226 13.596 53.573 30.577 1.00 41.61 -0.648 OA ATOM 2095 OE2 GLU 1 226 14.427 53.487 28.557 1.00 44.67 -0.648 OA ATOM 2096 C GLU 1 226 14.023 49.049 32.144 1.00 32.42 0.241 C ATOM 2097 O GLU 1 226 13.953 47.879 31.774 1.00 34.69 -0.271 OA ATOM 2098 N LEU 1 227 14.824 49.437 33.116 1.00 31.97 -0.346 N ATOM 2099 HN LEU 1 227 14.836 50.403 33.375 1.00 0.00 0.163 HD ATOM 2100 CA LEU 1 227 15.693 48.506 33.826 1.00 31.38 0.177 C ATOM 2101 CB LEU 1 227 16.842 49.275 34.450 1.00 26.54 0.038 C ATOM 2102 CG LEU 1 227 17.749 49.978 33.455 1.00 26.82 -0.020 C ATOM 2103 CD1 LEU 1 227 18.715 50.838 34.247 1.00 27.23 0.009 C ATOM 2104 CD2 LEU 1 227 18.441 48.959 32.550 1.00 20.09 0.009 C ATOM 2105 C LEU 1 227 14.988 47.711 34.906 1.00 34.00 0.241 C ATOM 2106 O LEU 1 227 15.686 47.041 35.678 1.00 41.97 -0.271 OA ATOM 2107 N ASP 1 228 13.663 47.784 34.985 1.00 29.19 -0.346 N ATOM 2108 HN ASP 1 228 13.175 48.355 34.325 1.00 0.00 0.163 HD ATOM 2109 CA ASP 1 228 12.922 47.060 35.997 1.00 29.03 0.186 C ATOM 2110 CB ASP 1 228 11.425 47.320 35.725 1.00 32.67 0.147 C ATOM 2111 CG ASP 1 228 10.436 46.738 36.727 1.00 35.26 0.175 C ATOM 2112 OD1 ASP 1 228 10.395 45.503 36.887 1.00 32.37 -0.648 OA ATOM 2113 OD2 ASP 1 228 9.683 47.524 37.347 1.00 40.43 -0.648 OA ATOM 2114 C ASP 1 228 13.276 45.569 35.943 1.00 27.31 0.241 C ATOM 2115 O ASP 1 228 12.833 44.856 35.020 1.00 27.02 -0.271 OA ATOM 2116 N SER 1 229 14.039 45.083 36.913 1.00 24.98 -0.344 N ATOM 2117 HN SER 1 229 14.369 45.710 37.619 1.00 0.00 0.163 HD ATOM 2118 CA SER 1 229 14.403 43.667 36.971 1.00 25.18 0.200 C ATOM 2119 CB SER 1 229 15.634 43.437 36.078 1.00 24.98 0.199 C ATOM 2120 OG SER 1 229 16.755 44.215 36.469 1.00 26.49 -0.398 OA ATOM 2121 HG SER 1 229 17.456 44.006 35.865 1.00 0.00 0.209 HD ATOM 2122 C SER 1 229 14.695 43.207 38.402 1.00 27.12 0.243 C ATOM 2123 O SER 1 229 14.919 44.028 39.304 1.00 27.85 -0.271 OA ATOM 2124 N PHE 1 230 14.744 41.895 38.611 1.00 24.51 -0.346 N ATOM 2125 HN PHE 1 230 14.548 41.320 37.817 1.00 0.00 0.163 HD ATOM 2126 CA PHE 1 230 15.054 41.284 39.880 1.00 23.15 0.180 C ATOM 2127 CB PHE 1 230 15.022 39.762 39.699 1.00 26.86 0.073 C ATOM 2128 CG PHE 1 230 15.494 38.993 40.889 1.00 30.10 -0.056 A ATOM 2129 CD1 PHE 1 230 14.805 39.037 42.103 1.00 32.76 0.007 A ATOM 2130 CD2 PHE 1 230 16.672 38.258 40.826 1.00 32.63 0.007 A ATOM 2131 CE1 PHE 1 230 15.288 38.357 43.230 1.00 35.78 0.001 A ATOM 2132 CE2 PHE 1 230 17.168 37.574 41.945 1.00 35.50 0.001 A ATOM 2133 CZ PHE 1 230 16.474 37.621 43.152 1.00 34.56 0.000 A ATOM 2134 C PHE 1 230 16.432 41.765 40.331 1.00 25.16 0.241 C ATOM 2135 O PHE 1 230 16.603 42.242 41.464 1.00 23.28 -0.271 OA ATOM 2136 N LEU 1 231 17.421 41.684 39.439 1.00 21.89 -0.346 N ATOM 2137 HN LEU 1 231 17.210 41.362 38.516 1.00 0.00 0.163 HD ATOM 2138 CA LEU 1 231 18.794 42.046 39.758 1.00 18.87 0.177 C ATOM 2139 CB LEU 1 231 19.691 41.659 38.577 1.00 18.05 0.038 C ATOM 2140 CG LEU 1 231 20.137 40.179 38.442 1.00 17.39 -0.020 C ATOM 2141 CD1 LEU 1 231 20.649 39.862 37.045 1.00 16.36 0.009 C ATOM 2142 CD2 LEU 1 231 21.302 39.936 39.324 1.00 11.90 0.009 C ATOM 2143 C LEU 1 231 18.967 43.516 40.107 1.00 18.54 0.241 C ATOM 2144 O LEU 1 231 19.744 43.809 41.016 1.00 17.67 -0.271 OA ATOM 2145 N ILE 1 232 18.270 44.441 39.447 1.00 18.94 -0.346 N ATOM 2146 HN ILE 1 232 17.663 44.153 38.706 1.00 0.00 0.163 HD ATOM 2147 CA ILE 1 232 18.379 45.861 39.789 1.00 21.23 0.180 C ATOM 2148 CB ILE 1 232 17.661 46.735 38.719 1.00 23.55 0.013 C ATOM 2149 CG2 ILE 1 232 17.535 48.193 39.201 1.00 24.41 0.012 C ATOM 2150 CG1 ILE 1 232 18.442 46.659 37.395 1.00 18.86 0.002 C ATOM 2151 CD1 ILE 1 232 17.803 47.493 36.284 1.00 0.00 0.005 C ATOM 2152 C ILE 1 232 17.733 46.069 41.164 1.00 24.49 0.241 C ATOM 2153 O ILE 1 232 18.258 46.804 42.014 1.00 27.60 -0.271 OA ATOM 2154 N GLU 1 233 16.634 45.365 41.392 1.00 27.86 -0.346 N ATOM 2155 HN GLU 1 233 16.317 44.736 40.682 1.00 0.00 0.163 HD ATOM 2156 CA GLU 1 233 15.891 45.486 42.632 1.00 32.70 0.177 C ATOM 2157 CB GLU 1 233 14.667 44.616 42.548 1.00 34.85 0.045 C ATOM 2158 CG GLU 1 233 13.636 44.823 43.641 1.00 39.78 0.116 C ATOM 2159 CD GLU 1 233 12.485 43.846 43.497 1.00 43.21 0.172 C ATOM 2160 OE1 GLU 1 233 11.637 44.047 42.596 1.00 42.82 -0.648 OA ATOM 2161 OE2 GLU 1 233 12.450 42.869 44.276 1.00 45.13 -0.648 OA ATOM 2162 C GLU 1 233 16.731 45.095 43.841 1.00 32.73 0.241 C ATOM 2163 O GLU 1 233 16.898 45.892 44.781 1.00 33.35 -0.271 OA ATOM 2164 N ILE 1 234 17.322 43.912 43.761 1.00 31.74 -0.346 N ATOM 2165 HN ILE 1 234 17.246 43.350 42.937 1.00 0.00 0.163 HD ATOM 2166 CA ILE 1 234 18.090 43.432 44.892 1.00 27.88 0.180 C ATOM 2167 CB ILE 1 234 18.365 41.928 44.832 1.00 26.72 0.013 C ATOM 2168 CG2 ILE 1 234 16.991 41.297 44.770 1.00 30.48 0.012 C ATOM 2169 CG1 ILE 1 234 19.223 41.472 43.676 1.00 27.22 0.002 C ATOM 2170 CD1 ILE 1 234 19.458 39.961 43.676 1.00 0.00 0.005 C ATOM 2171 C ILE 1 234 19.415 44.153 45.044 1.00 27.40 0.241 C ATOM 2172 O ILE 1 234 19.877 44.257 46.182 1.00 28.70 -0.271 OA ATOM 2173 N THR 1 235 20.014 44.690 43.985 1.00 24.58 -0.344 N ATOM 2174 HN THR 1 235 19.642 44.526 43.071 1.00 0.00 0.163 HD ATOM 2175 CA THR 1 235 21.209 45.517 44.145 1.00 25.12 0.205 C ATOM 2176 CB THR 1 235 21.727 45.959 42.740 1.00 22.91 0.146 C ATOM 2177 OG1 THR 1 235 22.116 44.778 42.010 1.00 18.32 -0.393 OA ATOM 2178 HG1 THR 1 235 22.426 45.071 41.163 1.00 0.00 0.210 HD ATOM 2179 CG2 THR 1 235 22.930 46.910 42.855 1.00 17.23 0.042 C ATOM 2180 C THR 1 235 20.866 46.744 45.027 1.00 23.13 0.243 C ATOM 2181 O THR 1 235 21.674 47.086 45.914 1.00 21.91 -0.271 OA ATOM 2182 N ALA 1 236 19.676 47.351 44.849 1.00 20.21 -0.346 N ATOM 2183 HN ALA 1 236 19.055 47.007 44.145 1.00 0.00 0.163 HD ATOM 2184 CA ALA 1 236 19.285 48.494 45.664 1.00 23.00 0.172 C ATOM 2185 CB ALA 1 236 17.938 49.039 45.197 1.00 22.24 0.042 C ATOM 2186 C ALA 1 236 19.211 48.019 47.113 1.00 24.76 0.240 C ATOM 2187 O ALA 1 236 19.790 48.681 47.983 1.00 25.78 -0.271 OA ATOM 2188 N SER 1 237 18.629 46.842 47.368 1.00 25.80 -0.344 N ATOM 2189 HN SER 1 237 18.222 46.340 46.605 1.00 0.00 0.163 HD ATOM 2190 CA SER 1 237 18.576 46.279 48.724 1.00 30.26 0.200 C ATOM 2191 CB SER 1 237 17.834 44.934 48.699 1.00 27.52 0.199 C ATOM 2192 OG SER 1 237 16.469 45.118 48.339 1.00 32.11 -0.398 OA ATOM 2193 HG SER 1 237 16.068 44.259 48.341 1.00 0.00 0.209 HD ATOM 2194 C SER 1 237 19.978 46.089 49.329 1.00 31.69 0.243 C ATOM 2195 O SER 1 237 20.258 46.565 50.438 1.00 37.89 -0.271 OA ATOM 2196 N ILE 1 238 20.887 45.499 48.558 1.00 31.32 -0.346 N ATOM 2197 HN ILE 1 238 20.591 45.252 47.635 1.00 0.00 0.163 HD ATOM 2198 CA ILE 1 238 22.253 45.206 48.985 1.00 27.20 0.180 C ATOM 2199 CB ILE 1 238 22.920 44.438 47.821 1.00 23.99 0.013 C ATOM 2200 CG2 ILE 1 238 24.438 44.453 47.938 1.00 21.88 0.012 C ATOM 2201 CG1 ILE 1 238 22.340 43.014 47.823 1.00 21.76 0.002 C ATOM 2202 CD1 ILE 1 238 22.920 42.139 46.711 1.00 0.00 0.005 C ATOM 2203 C ILE 1 238 23.043 46.461 49.387 1.00 27.59 0.241 C ATOM 2204 O ILE 1 238 23.779 46.411 50.372 1.00 28.78 -0.271 OA ATOM 2205 N LEU 1 239 22.883 47.549 48.628 1.00 27.36 -0.346 N ATOM 2206 HN LEU 1 239 22.272 47.485 47.840 1.00 0.00 0.163 HD ATOM 2207 CA LEU 1 239 23.547 48.825 48.881 1.00 27.08 0.177 C ATOM 2208 CB LEU 1 239 23.336 49.748 47.695 1.00 26.97 0.038 C ATOM 2209 CG LEU 1 239 24.096 49.469 46.423 1.00 24.84 -0.020 C ATOM 2210 CD1 LEU 1 239 23.431 50.129 45.246 1.00 22.45 0.009 C ATOM 2211 CD2 LEU 1 239 25.461 50.061 46.558 1.00 26.92 0.009 C ATOM 2212 C LEU 1 239 23.028 49.516 50.136 1.00 29.19 0.241 C ATOM 2213 O LEU 1 239 23.791 50.207 50.818 1.00 35.15 -0.271 OA ATOM 2214 N LYS 1 240 21.732 49.381 50.405 1.00 33.04 -0.346 N ATOM 2215 HN LYS 1 240 21.185 48.863 49.747 1.00 0.00 0.163 HD ATOM 2216 CA LYS 1 240 21.098 49.944 51.588 1.00 32.26 0.176 C ATOM 2217 CB LYS 1 240 19.570 49.916 51.434 1.00 32.11 0.035 C ATOM 2218 CG LYS 1 240 18.954 51.226 50.978 1.00 34.64 0.004 C ATOM 2219 CD LYS 1 240 17.429 51.208 50.921 1.00 41.42 0.027 C ATOM 2220 CE LYS 1 240 16.840 50.488 49.715 1.00 46.08 0.229 C ATOM 2221 NZ LYS 1 240 15.367 50.724 49.593 1.00 46.92 -0.079 N ATOM 2222 HZ1 LYS 1 240 15.003 50.218 48.761 1.00 0.00 0.274 HD ATOM 2223 HZ2 LYS 1 240 14.888 50.375 50.448 1.00 0.00 0.274 HD ATOM 2224 HZ3 LYS 1 240 15.187 51.743 49.486 1.00 0.00 0.274 HD ATOM 2225 C LYS 1 240 21.477 49.186 52.856 1.00 34.44 0.241 C ATOM 2226 O LYS 1 240 21.516 49.793 53.936 1.00 39.47 -0.271 OA ATOM 2227 N PHE 1 241 21.761 47.893 52.739 1.00 33.60 -0.346 N ATOM 2228 HN PHE 1 241 21.773 47.541 51.803 1.00 0.00 0.163 HD ATOM 2229 CA PHE 1 241 22.044 46.997 53.855 1.00 33.86 0.180 C ATOM 2230 CB PHE 1 241 22.265 45.566 53.332 1.00 32.19 0.073 C ATOM 2231 CG PHE 1 241 21.960 44.484 54.346 1.00 31.91 -0.056 A ATOM 2232 CD1 PHE 1 241 22.929 44.030 55.272 1.00 32.64 0.007 A ATOM 2233 CD2 PHE 1 241 20.698 43.880 54.352 1.00 29.60 0.007 A ATOM 2234 CE1 PHE 1 241 22.636 43.007 56.173 1.00 29.57 0.001 A ATOM 2235 CE2 PHE 1 241 20.416 42.857 55.259 1.00 30.09 0.001 A ATOM 2236 CZ PHE 1 241 21.375 42.420 56.165 1.00 29.10 0.000 A ATOM 2237 C PHE 1 241 23.213 47.368 54.751 1.00 36.23 0.241 C ATOM 2238 O PHE 1 241 24.376 47.560 54.371 1.00 40.11 -0.271 OA ATOM 2239 N GLN 1 242 22.805 47.467 56.002 1.00 40.38 -0.346 N ATOM 2240 HN GLN 1 242 21.834 47.300 56.173 1.00 0.00 0.163 HD ATOM 2241 CA GLN 1 242 23.686 47.800 57.109 1.00 41.28 0.177 C ATOM 2242 CB GLN 1 242 23.109 48.910 57.961 1.00 45.02 0.044 C ATOM 2243 CG GLN 1 242 22.929 50.228 57.242 1.00 49.03 0.105 C ATOM 2244 CD GLN 1 242 21.946 51.127 57.965 1.00 52.88 0.215 C ATOM 2245 OE1 GLN 1 242 21.390 50.799 59.021 1.00 55.49 -0.274 OA ATOM 2246 NE2 GLN 1 242 21.664 52.265 57.351 1.00 55.63 -0.370 N ATOM 2247 1HE2 GLN 1 242 21.023 52.908 57.770 1.00 0.00 0.159 HD ATOM 2248 2HE2 GLN 1 242 22.094 52.474 56.473 1.00 0.00 0.159 HD ATOM 2249 C GLN 1 242 23.803 46.566 57.956 1.00 35.55 0.241 C ATOM 2250 O GLN 1 242 22.840 45.826 58.159 1.00 35.64 -0.271 OA ATOM 2251 N ASP 1 243 25.027 46.391 58.367 1.00 32.03 -0.346 N ATOM 2252 HN ASP 1 243 25.700 47.056 58.044 1.00 0.00 0.163 HD ATOM 2253 CA ASP 1 243 25.440 45.318 59.237 1.00 32.63 0.186 C ATOM 2254 CB ASP 1 243 26.931 45.123 58.975 1.00 34.10 0.147 C ATOM 2255 CG ASP 1 243 27.540 43.840 59.493 1.00 35.81 0.175 C ATOM 2256 OD1 ASP 1 243 26.881 42.772 59.445 1.00 37.86 -0.648 OA ATOM 2257 OD2 ASP 1 243 28.702 43.908 59.933 1.00 36.13 -0.648 OA ATOM 2258 C ASP 1 243 25.114 45.751 60.684 1.00 36.24 0.241 C ATOM 2259 O ASP 1 243 24.671 46.894 60.904 1.00 32.84 -0.271 OA ATOM 2260 N ALA 1 244 25.359 44.818 61.630 1.00 35.31 -0.346 N ATOM 2261 HN ALA 1 244 25.760 43.973 61.275 1.00 0.00 0.163 HD ATOM 2262 CA ALA 1 244 25.091 44.951 63.068 1.00 33.91 0.172 C ATOM 2263 CB ALA 1 244 25.571 43.678 63.755 1.00 32.78 0.042 C ATOM 2264 C ALA 1 244 25.703 46.170 63.770 1.00 33.14 0.240 C ATOM 2265 O ALA 1 244 25.215 46.627 64.800 1.00 34.67 -0.271 OA ATOM 2266 N ASP 1 245 26.759 46.728 63.213 1.00 32.32 -0.346 N ATOM 2267 HN ASP 1 245 27.108 46.329 62.365 1.00 0.00 0.163 HD ATOM 2268 CA ASP 1 245 27.414 47.883 63.788 1.00 32.01 0.186 C ATOM 2269 CB ASP 1 245 28.908 47.778 63.486 1.00 35.04 0.147 C ATOM 2270 CG ASP 1 245 29.361 47.801 62.026 1.00 39.22 0.175 C ATOM 2271 OD1 ASP 1 245 28.531 47.735 61.083 1.00 39.52 -0.648 OA ATOM 2272 OD2 ASP 1 245 30.593 47.888 61.827 1.00 42.63 -0.648 OA ATOM 2273 C ASP 1 245 26.849 49.196 63.257 1.00 32.96 0.241 C ATOM 2274 O ASP 1 245 27.466 50.232 63.494 1.00 40.45 -0.271 OA ATOM 2275 N GLY 1 246 25.766 49.180 62.484 1.00 32.34 -0.351 N ATOM 2276 HN GLY 1 246 25.319 48.299 62.328 1.00 0.00 0.163 HD ATOM 2277 CA GLY 1 246 25.225 50.385 61.871 1.00 31.07 0.225 C ATOM 2278 C GLY 1 246 25.803 50.691 60.495 1.00 29.39 0.236 C ATOM 2279 O GLY 1 246 25.116 51.275 59.660 1.00 30.70 -0.272 OA ATOM 2280 N LYS 1 247 27.044 50.322 60.205 1.00 29.33 -0.346 N ATOM 2281 HN LYS 1 247 27.561 49.825 60.902 1.00 0.00 0.163 HD ATOM 2282 CA LYS 1 247 27.663 50.619 58.914 1.00 32.51 0.176 C ATOM 2283 CB LYS 1 247 29.185 50.609 59.115 1.00 36.64 0.035 C ATOM 2284 CG LYS 1 247 29.669 51.751 60.025 1.00 42.11 0.004 C ATOM 2285 CD LYS 1 247 31.195 51.903 60.068 1.00 46.72 0.027 C ATOM 2286 CE LYS 1 247 31.869 51.100 61.165 1.00 45.35 0.229 C ATOM 2287 NZ LYS 1 247 31.471 51.642 62.493 1.00 46.99 -0.079 N ATOM 2288 HZ1 LYS 1 247 31.933 51.092 63.245 1.00 0.00 0.274 HD ATOM 2289 HZ2 LYS 1 247 31.763 52.638 62.563 1.00 0.00 0.274 HD ATOM 2290 HZ3 LYS 1 247 30.439 51.576 62.599 1.00 0.00 0.274 HD ATOM 2291 C LYS 1 247 27.252 49.681 57.777 1.00 31.50 0.241 C ATOM 2292 O LYS 1 247 26.772 48.574 58.011 1.00 32.16 -0.271 OA ATOM 2293 N HSD 1 248 27.411 50.110 56.536 1.00 31.84 -0.346 N ATOM 2294 HN HSD 1 248 27.796 51.027 56.432 1.00 0.00 0.163 HD ATOM 2295 CA HSD 1 248 27.061 49.331 55.352 1.00 30.04 0.182 C ATOM 2296 CB HSD 1 248 27.197 50.217 54.126 1.00 29.69 0.093 C ATOM 2297 CG HSD 1 248 26.035 51.143 53.916 1.00 30.50 0.030 A ATOM 2298 CD2 HSD 1 248 24.725 50.854 53.741 1.00 28.19 0.143 A ATOM 2299 ND1 HSD 1 248 26.118 52.522 53.834 1.00 32.14 -0.353 N ATOM 2300 HD1 HSD 1 248 26.926 53.070 53.915 1.00 0.00 0.166 HD ATOM 2301 CE1 HSD 1 248 24.933 53.059 53.623 1.00 30.28 0.207 A ATOM 2302 NE2 HSD 1 248 24.081 52.049 53.566 1.00 32.53 -0.254 NA ATOM 2303 C HSD 1 248 27.916 48.082 55.175 1.00 29.38 0.241 C ATOM 2304 O HSD 1 248 29.139 48.148 55.223 1.00 30.44 -0.271 OA ATOM 2305 N LEU 1 249 27.275 46.950 54.935 1.00 29.38 -0.346 N ATOM 2306 HN LEU 1 249 26.281 46.978 54.834 1.00 0.00 0.163 HD ATOM 2307 CA LEU 1 249 27.953 45.661 54.811 1.00 25.77 0.177 C ATOM 2308 CB LEU 1 249 26.882 44.568 54.983 1.00 23.88 0.038 C ATOM 2309 CG LEU 1 249 27.316 43.108 54.881 1.00 25.24 -0.020 C ATOM 2310 CD1 LEU 1 249 28.239 42.762 56.038 1.00 24.11 0.009 C ATOM 2311 CD2 LEU 1 249 26.086 42.225 54.874 1.00 23.53 0.009 C ATOM 2312 C LEU 1 249 28.745 45.462 53.506 1.00 26.44 0.241 C ATOM 2313 O LEU 1 249 29.855 44.927 53.554 1.00 28.01 -0.271 OA ATOM 2314 N LEU 1 250 28.251 45.909 52.347 1.00 26.38 -0.346 N ATOM 2315 HN LEU 1 250 27.406 46.443 52.367 1.00 0.00 0.163 HD ATOM 2316 CA LEU 1 250 28.884 45.656 51.050 1.00 22.77 0.177 C ATOM 2317 CB LEU 1 250 28.110 46.383 49.926 1.00 22.17 0.038 C ATOM 2318 CG LEU 1 250 28.594 46.298 48.462 1.00 21.27 -0.020 C ATOM 2319 CD1 LEU 1 250 28.752 44.844 48.018 1.00 17.34 0.009 C ATOM 2320 CD2 LEU 1 250 27.590 47.042 47.599 1.00 17.96 0.009 C ATOM 2321 C LEU 1 250 30.362 46.032 50.962 1.00 25.79 0.243 C ATOM 2322 O LEU 1 250 31.134 45.140 50.583 1.00 23.74 -0.271 OA ATOM 2323 N PRO 1 251 30.832 47.246 51.342 1.00 25.83 -0.337 N ATOM 2324 CD PRO 1 251 30.069 48.401 51.852 1.00 23.67 0.127 C ATOM 2325 CA PRO 1 251 32.269 47.599 51.266 1.00 26.30 0.179 C ATOM 2326 CB PRO 1 251 32.249 49.105 51.546 1.00 23.89 0.037 C ATOM 2327 CG PRO 1 251 31.153 49.173 52.542 1.00 26.34 0.022 C ATOM 2328 C PRO 1 251 33.215 46.783 52.178 1.00 26.63 0.241 C ATOM 2329 O PRO 1 251 34.449 46.909 52.149 1.00 32.17 -0.271 OA ATOM 2330 N LYS 1 252 32.606 45.972 53.022 1.00 24.22 -0.346 N ATOM 2331 HN LYS 1 252 31.607 45.992 53.049 1.00 0.00 0.163 HD ATOM 2332 CA LYS 1 252 33.326 45.078 53.887 1.00 24.31 0.176 C ATOM 2333 CB LYS 1 252 32.577 44.787 55.170 1.00 26.12 0.035 C ATOM 2334 CG LYS 1 252 32.209 45.965 56.017 1.00 26.38 0.004 C ATOM 2335 CD LYS 1 252 31.580 45.458 57.282 1.00 24.44 0.027 C ATOM 2336 CE LYS 1 252 31.254 46.645 58.168 1.00 27.97 0.229 C ATOM 2337 NZ LYS 1 252 30.584 46.195 59.405 1.00 30.64 -0.079 N ATOM 2338 HZ1 LYS 1 252 30.367 47.019 60.001 1.00 0.00 0.274 HD ATOM 2339 HZ2 LYS 1 252 29.702 45.702 59.161 1.00 0.00 0.274 HD ATOM 2340 HZ3 LYS 1 252 31.212 45.548 59.923 1.00 0.00 0.274 HD ATOM 2341 C LYS 1 252 33.533 43.743 53.206 1.00 25.63 0.241 C ATOM 2342 O LYS 1 252 34.436 43.037 53.675 1.00 27.21 -0.271 OA ATOM 2343 N ILE 1 253 32.756 43.301 52.219 1.00 24.53 -0.346 N ATOM 2344 HN ILE 1 253 32.037 43.861 51.807 1.00 0.00 0.163 HD ATOM 2345 CA ILE 1 253 32.983 41.945 51.738 1.00 26.24 0.180 C ATOM 2346 CB ILE 1 253 31.602 41.198 51.305 1.00 29.65 0.013 C ATOM 2347 CG2 ILE 1 253 30.368 41.964 51.820 1.00 29.10 0.012 C ATOM 2348 CG1 ILE 1 253 31.498 41.025 49.817 1.00 28.98 0.002 C ATOM 2349 CD1 ILE 1 253 30.206 40.325 49.393 1.00 0.00 0.005 C ATOM 2350 C ILE 1 253 34.019 41.933 50.617 1.00 26.97 0.241 C ATOM 2351 O ILE 1 253 34.189 42.895 49.859 1.00 30.06 -0.271 OA ATOM 2352 N ARG 1 254 34.740 40.827 50.592 1.00 25.54 -0.346 N ATOM 2353 HN ARG 1 254 34.474 40.120 51.247 1.00 0.00 0.163 HD ATOM 2354 CA ARG 1 254 35.861 40.595 49.691 1.00 20.49 0.176 C ATOM 2355 CB ARG 1 254 36.569 39.346 50.152 1.00 16.83 0.036 C ATOM 2356 CG ARG 1 254 37.851 38.961 49.464 1.00 17.54 0.023 C ATOM 2357 CD ARG 1 254 38.524 37.976 50.396 1.00 23.25 0.138 C ATOM 2358 NE ARG 1 254 39.959 37.877 50.167 1.00 23.77 -0.227 N ATOM 2359 HE ARG 1 254 40.586 38.465 50.679 1.00 0.00 0.177 HD ATOM 2360 CZ ARG 1 254 40.530 37.042 49.305 1.00 24.44 0.665 C ATOM 2361 NH1 ARG 1 254 39.802 36.201 48.564 1.00 25.93 -0.235 N ATOM 2362 1HH1 ARG 1 254 40.253 35.582 47.922 1.00 0.00 0.174 HD ATOM 2363 2HH1 ARG 1 254 38.806 36.191 48.652 1.00 0.00 0.174 HD ATOM 2364 NH2 ARG 1 254 41.852 37.086 49.156 1.00 24.10 -0.235 N ATOM 2365 1HH2 ARG 1 254 42.304 36.467 48.513 1.00 0.00 0.174 HD ATOM 2366 2HH2 ARG 1 254 42.394 37.738 49.687 1.00 0.00 0.174 HD ATOM 2367 C ARG 1 254 35.469 40.474 48.223 1.00 21.10 0.241 C ATOM 2368 O ARG 1 254 34.626 39.686 47.796 1.00 24.29 -0.271 OA ATOM 2369 N ASP 1 255 36.197 41.231 47.436 1.00 20.61 -0.346 N ATOM 2370 HN ASP 1 255 36.938 41.755 47.855 1.00 0.00 0.163 HD ATOM 2371 CA ASP 1 255 35.963 41.328 46.006 1.00 20.04 0.186 C ATOM 2372 CB ASP 1 255 36.449 42.740 45.574 1.00 20.81 0.147 C ATOM 2373 CG ASP 1 255 37.932 43.029 45.772 1.00 21.64 0.175 C ATOM 2374 OD1 ASP 1 255 38.470 42.806 46.882 1.00 23.85 -0.648 OA ATOM 2375 OD2 ASP 1 255 38.571 43.456 44.797 1.00 19.43 -0.648 OA ATOM 2376 C ASP 1 255 36.597 40.207 45.173 1.00 21.34 0.241 C ATOM 2377 O ASP 1 255 37.289 40.464 44.184 1.00 21.68 -0.271 OA ATOM 2378 N SER 1 256 36.373 38.951 45.522 1.00 21.53 -0.344 N ATOM 2379 HN SER 1 256 35.827 38.766 46.339 1.00 0.00 0.163 HD ATOM 2380 CA SER 1 256 36.907 37.839 44.737 1.00 19.44 0.200 C ATOM 2381 CB SER 1 256 37.915 37.097 45.645 1.00 18.11 0.199 C ATOM 2382 OG SER 1 256 38.337 35.833 45.149 1.00 28.13 -0.398 OA ATOM 2383 HG SER 1 256 38.946 35.480 45.785 1.00 0.00 0.209 HD ATOM 2384 C SER 1 256 35.637 37.074 44.395 1.00 14.59 0.243 C ATOM 2385 O SER 1 256 35.062 36.481 45.293 1.00 21.22 -0.271 OA ATOM 2386 N ALA 1 257 35.125 37.132 43.181 1.00 15.88 -0.346 N ATOM 2387 HN ALA 1 257 35.636 37.664 42.505 1.00 0.00 0.163 HD ATOM 2388 CA ALA 1 257 33.881 36.472 42.795 1.00 19.80 0.172 C ATOM 2389 CB ALA 1 257 33.283 37.229 41.635 1.00 18.61 0.042 C ATOM 2390 C ALA 1 257 34.061 35.003 42.421 1.00 21.55 0.240 C ATOM 2391 O ALA 1 257 35.020 34.627 41.740 1.00 25.00 -0.271 OA ATOM 2392 N GLY 1 258 33.135 34.184 42.885 1.00 22.50 -0.351 N ATOM 2393 HN GLY 1 258 32.414 34.576 43.456 1.00 0.00 0.163 HD ATOM 2394 CA GLY 1 258 33.133 32.764 42.597 1.00 22.15 0.225 C ATOM 2395 C GLY 1 258 32.472 32.446 41.258 1.00 23.50 0.236 C ATOM 2396 O GLY 1 258 31.893 33.309 40.582 1.00 20.61 -0.272 OA ATOM 2397 N GLN 1 259 32.535 31.170 40.914 1.00 23.05 -0.346 N ATOM 2398 HN GLN 1 259 32.964 30.553 41.574 1.00 0.00 0.163 HD ATOM 2399 CA GLN 1 259 32.025 30.644 39.661 1.00 27.34 0.177 C ATOM 2400 CB GLN 1 259 32.978 30.757 38.526 1.00 25.12 0.044 C ATOM 2401 CG GLN 1 259 33.132 32.081 37.892 1.00 31.70 0.105 C ATOM 2402 CD GLN 1 259 33.984 31.903 36.666 1.00 31.42 0.215 C ATOM 2403 OE1 GLN 1 259 33.585 31.180 35.747 1.00 32.74 -0.274 OA ATOM 2404 NE2 GLN 1 259 35.141 32.532 36.637 1.00 26.71 -0.370 N ATOM 2405 1HE2 GLN 1 259 35.736 32.438 35.839 1.00 0.00 0.159 HD ATOM 2406 2HE2 GLN 1 259 35.416 33.099 37.413 1.00 0.00 0.159 HD ATOM 2407 C GLN 1 259 31.831 29.155 39.826 1.00 30.60 0.241 C ATOM 2408 O GLN 1 259 32.700 28.517 40.433 1.00 28.26 -0.271 OA ATOM 2409 N LYS 1 260 30.751 28.623 39.266 1.00 34.54 -0.346 N ATOM 2410 HN LYS 1 260 30.088 29.230 38.827 1.00 0.00 0.163 HD ATOM 2411 CA LYS 1 260 30.519 27.195 39.280 1.00 35.19 0.176 C ATOM 2412 CB LYS 1 260 29.302 26.942 40.191 1.00 36.28 0.035 C ATOM 2413 CG LYS 1 260 29.729 26.918 41.663 1.00 39.41 0.004 C ATOM 2414 CD LYS 1 260 28.733 26.314 42.652 1.00 46.05 0.027 C ATOM 2415 CE LYS 1 260 29.523 25.504 43.704 1.00 50.79 0.229 C ATOM 2416 NZ LYS 1 260 28.715 25.080 44.890 1.00 52.02 -0.079 N ATOM 2417 HZ1 LYS 1 260 29.318 24.543 45.546 1.00 0.00 0.274 HD ATOM 2418 HZ2 LYS 1 260 28.340 25.921 45.373 1.00 0.00 0.274 HD ATOM 2419 HZ3 LYS 1 260 27.925 24.481 44.575 1.00 0.00 0.274 HD ATOM 2420 C LYS 1 260 30.352 26.650 37.852 1.00 36.91 0.240 C ATOM 2421 O LYS 1 260 29.473 25.830 37.558 1.00 39.52 -0.271 OA ATOM 2422 N GLY 1 261 31.209 27.127 36.945 1.00 32.54 -0.351 N ATOM 2423 HN GLY 1 261 31.813 27.872 37.229 1.00 0.00 0.163 HD ATOM 2424 CA GLY 1 261 31.289 26.610 35.591 1.00 34.00 0.225 C ATOM 2425 C GLY 1 261 30.231 26.998 34.573 1.00 36.70 0.236 C ATOM 2426 O GLY 1 261 30.602 27.163 33.401 1.00 40.47 -0.272 OA ATOM 2427 N THR 1 262 28.948 27.136 34.918 1.00 35.32 -0.344 N ATOM 2428 HN THR 1 262 28.696 27.044 35.881 1.00 0.00 0.163 HD ATOM 2429 CA THR 1 262 27.914 27.417 33.918 1.00 37.87 0.205 C ATOM 2430 CB THR 1 262 26.532 27.558 34.604 1.00 38.02 0.146 C ATOM 2431 OG1 THR 1 262 26.663 28.281 35.845 1.00 44.11 -0.393 OA ATOM 2432 HG1 THR 1 262 25.794 28.338 36.220 1.00 0.00 0.210 HD ATOM 2433 CG2 THR 1 262 25.929 26.182 34.796 1.00 34.51 0.042 C ATOM 2434 C THR 1 262 28.166 28.656 33.046 1.00 36.15 0.243 C ATOM 2435 O THR 1 262 27.881 28.601 31.849 1.00 36.72 -0.271 OA ATOM 2436 N GLY 1 263 28.748 29.723 33.591 1.00 34.30 -0.350 N ATOM 2437 HN GLY 1 263 28.960 29.686 34.567 1.00 0.00 0.163 HD ATOM 2438 CA GLY 1 263 29.076 30.913 32.826 1.00 27.54 0.225 C ATOM 2439 C GLY 1 263 30.237 30.705 31.862 1.00 26.98 0.236 C ATOM 2440 O GLY 1 263 30.203 31.207 30.729 1.00 32.20 -0.272 OA ATOM 2441 N LYS 1 264 31.270 29.972 32.246 1.00 23.59 -0.346 N ATOM 2442 HN LYS 1 264 31.266 29.552 33.154 1.00 0.00 0.163 HD ATOM 2443 CA LYS 1 264 32.404 29.773 31.365 1.00 22.05 0.176 C ATOM 2444 CB LYS 1 264 33.625 29.209 32.132 1.00 27.92 0.035 C ATOM 2445 CG LYS 1 264 33.832 27.729 32.404 1.00 30.18 0.004 C ATOM 2446 CD LYS 1 264 35.031 27.578 33.338 1.00 35.44 0.027 C ATOM 2447 CE LYS 1 264 35.195 26.127 33.803 1.00 38.76 0.229 C ATOM 2448 NZ LYS 1 264 36.183 25.976 34.917 1.00 43.40 -0.079 N ATOM 2449 HZ1 LYS 1 264 36.250 24.974 35.187 1.00 0.00 0.274 HD ATOM 2450 HZ2 LYS 1 264 37.115 26.313 34.602 1.00 0.00 0.274 HD ATOM 2451 HZ3 LYS 1 264 35.870 26.536 35.736 1.00 0.00 0.274 HD ATOM 2452 C LYS 1 264 31.992 28.819 30.259 1.00 21.74 0.241 C ATOM 2453 O LYS 1 264 32.413 29.028 29.125 1.00 17.35 -0.271 OA ATOM 2454 N TRP 1 265 31.161 27.816 30.522 1.00 23.94 -0.346 N ATOM 2455 HN TRP 1 265 30.857 27.687 31.466 1.00 0.00 0.163 HD ATOM 2456 CA TRP 1 265 30.688 26.910 29.477 1.00 25.49 0.181 C ATOM 2457 CB TRP 1 265 29.712 25.871 30.045 1.00 28.15 0.075 C ATOM 2458 CG TRP 1 265 30.259 24.920 31.071 1.00 33.61 -0.028 A ATOM 2459 CD2 TRP 1 265 29.476 24.192 32.057 1.00 36.07 -0.002 A ATOM 2460 CE2 TRP 1 265 30.406 23.501 32.903 1.00 37.17 0.042 A ATOM 2461 CE3 TRP 1 265 28.076 24.051 32.339 1.00 38.81 0.014 C ATOM 2462 CD1 TRP 1 265 31.574 24.640 31.326 1.00 33.42 0.096 A ATOM 2463 NE1 TRP 1 265 31.656 23.803 32.409 1.00 33.66 -0.365 N ATOM 2464 HE1 TRP 1 265 32.518 23.486 32.752 1.00 0.00 0.165 HD ATOM 2465 CZ2 TRP 1 265 29.980 22.676 33.994 1.00 40.21 0.030 A ATOM 2466 CZ3 TRP 1 265 27.666 23.239 33.411 1.00 38.35 0.001 A ATOM 2467 CH2 TRP 1 265 28.616 22.563 34.229 1.00 38.79 0.002 A ATOM 2468 C TRP 1 265 29.991 27.688 28.348 1.00 24.59 0.241 C ATOM 2469 O TRP 1 265 30.240 27.377 27.171 1.00 25.09 -0.271 OA ATOM 2470 N THR 1 266 29.203 28.718 28.643 1.00 20.81 -0.344 N ATOM 2471 HN THR 1 266 29.047 28.932 29.607 1.00 0.00 0.163 HD ATOM 2472 CA THR 1 266 28.568 29.533 27.605 1.00 24.09 0.205 C ATOM 2473 CB THR 1 266 27.709 30.634 28.278 1.00 21.16 0.146 C ATOM 2474 OG1 THR 1 266 26.906 30.050 29.315 1.00 22.15 -0.393 OA ATOM 2475 HG1 THR 1 266 26.400 30.755 29.697 1.00 0.00 0.210 HD ATOM 2476 CG2 THR 1 266 26.784 31.286 27.264 1.00 18.76 0.042 C ATOM 2477 C THR 1 266 29.636 30.164 26.692 1.00 24.67 0.243 C ATOM 2478 O THR 1 266 29.609 30.044 25.450 1.00 27.01 -0.271 OA ATOM 2479 N ALA 1 267 30.628 30.742 27.368 1.00 24.27 -0.346 N ATOM 2480 HN ALA 1 267 30.609 30.712 28.367 1.00 0.00 0.163 HD ATOM 2481 CA ALA 1 267 31.721 31.405 26.689 1.00 23.49 0.172 C ATOM 2482 CB ALA 1 267 32.607 32.047 27.752 1.00 19.46 0.042 C ATOM 2483 C ALA 1 267 32.462 30.375 25.836 1.00 21.84 0.240 C ATOM 2484 O ALA 1 267 32.657 30.646 24.648 1.00 26.85 -0.271 OA ATOM 2485 N ILE 1 268 32.759 29.180 26.352 1.00 19.79 -0.346 N ATOM 2486 HN ILE 1 268 32.463 28.995 27.289 1.00 0.00 0.163 HD ATOM 2487 CA ILE 1 268 33.491 28.151 25.601 1.00 20.26 0.180 C ATOM 2488 CB ILE 1 268 33.852 26.934 26.536 1.00 16.21 0.013 C ATOM 2489 CG2 ILE 1 268 34.447 25.775 25.730 1.00 12.53 0.012 C ATOM 2490 CG1 ILE 1 268 34.881 27.399 27.591 1.00 13.43 0.002 C ATOM 2491 CD1 ILE 1 268 35.293 26.279 28.547 1.00 0.00 0.005 C ATOM 2492 C ILE 1 268 32.643 27.705 24.403 1.00 21.84 0.241 C ATOM 2493 O ILE 1 268 33.184 27.627 23.298 1.00 22.65 -0.271 OA ATOM 2494 N SER 1 269 31.339 27.516 24.563 1.00 23.29 -0.344 N ATOM 2495 HN SER 1 269 30.959 27.656 25.477 1.00 0.00 0.163 HD ATOM 2496 CA SER 1 269 30.463 27.119 23.468 1.00 25.36 0.200 C ATOM 2497 CB SER 1 269 29.050 26.989 23.955 1.00 27.48 0.199 C ATOM 2498 OG SER 1 269 29.070 26.024 24.980 1.00 38.24 -0.398 OA ATOM 2499 HG SER 1 269 28.179 25.938 25.291 1.00 0.00 0.209 HD ATOM 2500 C SER 1 269 30.487 28.141 22.346 1.00 24.99 0.243 C ATOM 2501 O SER 1 269 30.530 27.733 21.184 1.00 27.14 -0.271 OA ATOM 2502 N ALA 1 270 30.512 29.431 22.683 1.00 20.74 -0.346 N ATOM 2503 HN ALA 1 270 30.512 29.663 23.656 1.00 0.00 0.163 HD ATOM 2504 CA ALA 1 270 30.539 30.492 21.685 1.00 21.65 0.172 C ATOM 2505 CB ALA 1 270 30.365 31.835 22.376 1.00 24.23 0.042 C ATOM 2506 C ALA 1 270 31.864 30.447 20.918 1.00 20.59 0.240 C ATOM 2507 O ALA 1 270 31.867 30.565 19.684 1.00 15.26 -0.271 OA ATOM 2508 N LEU 1 271 32.964 30.200 21.629 1.00 20.86 -0.346 N ATOM 2509 HN LEU 1 271 32.893 30.125 22.624 1.00 0.00 0.163 HD ATOM 2510 CA LEU 1 271 34.268 30.036 20.994 1.00 20.65 0.177 C ATOM 2511 CB LEU 1 271 35.382 29.857 22.038 1.00 16.29 0.038 C ATOM 2512 CG LEU 1 271 36.284 31.052 22.472 1.00 18.27 -0.020 C ATOM 2513 CD1 LEU 1 271 36.133 32.251 21.567 1.00 12.44 0.009 C ATOM 2514 CD2 LEU 1 271 35.899 31.468 23.866 1.00 16.84 0.009 C ATOM 2515 C LEU 1 271 34.257 28.817 20.064 1.00 22.71 0.241 C ATOM 2516 O LEU 1 271 34.594 28.960 18.885 1.00 26.96 -0.271 OA ATOM 2517 N GLU 1 272 33.779 27.669 20.528 1.00 21.97 -0.346 N ATOM 2518 HN GLU 1 272 33.463 27.659 21.477 1.00 0.00 0.163 HD ATOM 2519 CA GLU 1 272 33.700 26.457 19.727 1.00 25.68 0.177 C ATOM 2520 CB GLU 1 272 33.156 25.307 20.532 1.00 29.16 0.045 C ATOM 2521 CG GLU 1 272 33.997 24.789 21.665 1.00 34.63 0.116 C ATOM 2522 CD GLU 1 272 33.318 23.586 22.281 1.00 38.36 0.172 C ATOM 2523 OE1 GLU 1 272 32.334 23.773 23.032 1.00 42.60 -0.648 OA ATOM 2524 OE2 GLU 1 272 33.750 22.449 21.991 1.00 42.76 -0.648 OA ATOM 2525 C GLU 1 272 32.824 26.551 18.479 1.00 28.00 0.241 C ATOM 2526 O GLU 1 272 33.087 25.865 17.488 1.00 28.06 -0.271 OA ATOM 2527 N TYR 1 273 31.754 27.340 18.545 1.00 28.92 -0.346 N ATOM 2528 HN TYR 1 273 31.578 27.848 19.388 1.00 0.00 0.163 HD ATOM 2529 CA TYR 1 273 30.846 27.473 17.419 1.00 26.95 0.180 C ATOM 2530 CB TYR 1 273 29.410 27.178 17.919 1.00 27.77 0.073 C ATOM 2531 CG TYR 1 273 29.265 25.750 18.428 1.00 31.45 -0.056 A ATOM 2532 CD1 TYR 1 273 29.880 24.666 17.761 1.00 31.98 0.010 A ATOM 2533 CE1 TYR 1 273 29.908 23.392 18.327 1.00 35.47 0.037 A ATOM 2534 CD2 TYR 1 273 28.667 25.508 19.681 1.00 35.78 0.010 A ATOM 2535 CE2 TYR 1 273 28.691 24.231 20.255 1.00 36.39 0.037 A ATOM 2536 CZ TYR 1 273 29.315 23.180 19.573 1.00 36.23 0.065 A ATOM 2537 OH TYR 1 273 29.365 21.918 20.141 1.00 42.38 -0.361 OA ATOM 2538 HH TYR 1 273 28.923 21.931 20.980 1.00 0.00 0.217 HD ATOM 2539 C TYR 1 273 30.928 28.810 16.707 1.00 21.76 0.241 C ATOM 2540 O TYR 1 273 30.062 29.109 15.885 1.00 29.29 -0.271 OA ATOM 2541 N GLY 1 274 31.912 29.623 17.058 1.00 18.13 -0.351 N ATOM 2542 HN GLY 1 274 32.472 29.380 17.850 1.00 0.00 0.163 HD ATOM 2543 CA GLY 1 274 32.190 30.844 16.326 1.00 14.07 0.225 C ATOM 2544 C GLY 1 274 31.131 31.904 16.379 1.00 16.76 0.236 C ATOM 2545 O GLY 1 274 30.738 32.507 15.378 1.00 22.28 -0.272 OA ATOM 2546 N VAL 1 275 30.706 32.204 17.580 1.00 18.52 -0.346 N ATOM 2547 HN VAL 1 275 31.124 31.764 18.375 1.00 0.00 0.163 HD ATOM 2548 CA VAL 1 275 29.629 33.174 17.775 1.00 17.40 0.180 C ATOM 2549 CB VAL 1 275 28.456 32.536 18.544 1.00 16.78 0.009 C ATOM 2550 CG1 VAL 1 275 27.257 33.436 18.391 1.00 17.56 0.012 C ATOM 2551 CG2 VAL 1 275 28.177 31.132 18.068 1.00 11.23 0.012 C ATOM 2552 C VAL 1 275 30.244 34.291 18.613 1.00 14.13 0.243 C ATOM 2553 O VAL 1 275 30.737 33.973 19.694 1.00 13.99 -0.271 OA ATOM 2554 N PRO 1 276 30.264 35.583 18.230 1.00 17.39 -0.337 N ATOM 2555 CD PRO 1 276 29.697 36.148 16.983 1.00 17.04 0.127 C ATOM 2556 CA PRO 1 276 30.916 36.656 19.012 1.00 11.74 0.179 C ATOM 2557 CB PRO 1 276 31.028 37.791 18.003 1.00 5.80 0.037 C ATOM 2558 CG PRO 1 276 29.748 37.624 17.256 1.00 10.59 0.022 C ATOM 2559 C PRO 1 276 30.159 37.014 20.292 1.00 12.08 0.241 C ATOM 2560 O PRO 1 276 29.583 38.101 20.358 1.00 20.04 -0.271 OA ATOM 2561 N VAL 1 277 30.109 36.157 21.311 1.00 11.53 -0.346 N ATOM 2562 HN VAL 1 277 30.600 35.291 21.220 1.00 0.00 0.163 HD ATOM 2563 CA VAL 1 277 29.372 36.408 22.567 1.00 10.57 0.180 C ATOM 2564 CB VAL 1 277 28.850 35.047 23.126 1.00 11.41 0.009 C ATOM 2565 CG1 VAL 1 277 28.044 35.179 24.413 1.00 9.86 0.012 C ATOM 2566 CG2 VAL 1 277 27.907 34.470 22.088 1.00 14.68 0.012 C ATOM 2567 C VAL 1 277 30.375 37.086 23.504 1.00 14.01 0.241 C ATOM 2568 O VAL 1 277 30.817 36.517 24.510 1.00 19.94 -0.271 OA ATOM 2569 N THR 1 278 30.705 38.325 23.191 1.00 14.06 -0.344 N ATOM 2570 HN THR 1 278 30.185 38.798 22.480 1.00 0.00 0.163 HD ATOM 2571 CA THR 1 278 31.796 39.003 23.854 1.00 15.29 0.205 C ATOM 2572 CB THR 1 278 32.207 40.244 23.033 1.00 16.66 0.146 C ATOM 2573 OG1 THR 1 278 31.145 41.211 23.046 1.00 16.34 -0.393 OA ATOM 2574 HG1 THR 1 278 31.443 41.950 22.532 1.00 0.00 0.210 HD ATOM 2575 CG2 THR 1 278 32.465 39.853 21.577 1.00 12.56 0.042 C ATOM 2576 C THR 1 278 31.510 39.418 25.288 1.00 17.17 0.243 C ATOM 2577 O THR 1 278 32.404 39.270 26.141 1.00 19.85 -0.271 OA ATOM 2578 N LEU 1 279 30.303 39.897 25.588 1.00 15.72 -0.346 N ATOM 2579 HN LEU 1 279 29.571 39.885 24.906 1.00 0.00 0.163 HD ATOM 2580 CA LEU 1 279 30.061 40.440 26.926 1.00 15.74 0.177 C ATOM 2581 CB LEU 1 279 28.705 41.154 26.971 1.00 12.74 0.038 C ATOM 2582 CG LEU 1 279 28.591 42.184 28.095 1.00 10.95 -0.020 C ATOM 2583 CD1 LEU 1 279 27.944 43.468 27.594 1.00 8.13 0.009 C ATOM 2584 CD2 LEU 1 279 27.818 41.545 29.232 1.00 9.48 0.009 C ATOM 2585 C LEU 1 279 30.125 39.347 27.977 1.00 13.89 0.241 C ATOM 2586 O LEU 1 279 30.827 39.547 28.962 1.00 16.92 -0.271 OA ATOM 2587 N ILE 1 280 29.529 38.179 27.760 1.00 14.73 -0.346 N ATOM 2588 HN ILE 1 280 29.000 38.081 26.917 1.00 0.00 0.163 HD ATOM 2589 CA ILE 1 280 29.622 37.053 28.699 1.00 17.49 0.180 C ATOM 2590 CB ILE 1 280 28.764 35.842 28.224 1.00 21.62 0.013 C ATOM 2591 CG2 ILE 1 280 28.983 34.556 29.055 1.00 13.34 0.012 C ATOM 2592 CG1 ILE 1 280 27.303 36.314 28.328 1.00 19.65 0.002 C ATOM 2593 CD1 ILE 1 280 26.304 35.240 27.896 1.00 0.00 0.005 C ATOM 2594 C ILE 1 280 31.087 36.642 28.790 1.00 17.04 0.241 C ATOM 2595 O ILE 1 280 31.550 36.383 29.906 1.00 18.78 -0.271 OA ATOM 2596 N GLY 1 281 31.806 36.692 27.662 1.00 10.51 -0.351 N ATOM 2597 HN GLY 1 281 31.345 36.905 26.801 1.00 0.00 0.163 HD ATOM 2598 CA GLY 1 281 33.232 36.444 27.672 1.00 16.87 0.225 C ATOM 2599 C GLY 1 281 33.941 37.305 28.714 1.00 18.04 0.236 C ATOM 2600 O GLY 1 281 34.553 36.816 29.679 1.00 17.26 -0.272 OA ATOM 2601 N GLU 1 282 33.716 38.606 28.578 1.00 17.76 -0.346 N ATOM 2602 HN GLU 1 282 33.133 38.908 27.824 1.00 0.00 0.163 HD ATOM 2603 CA GLU 1 282 34.290 39.588 29.488 1.00 13.18 0.177 C ATOM 2604 CB GLU 1 282 33.980 40.994 29.005 1.00 14.71 0.045 C ATOM 2605 CG GLU 1 282 34.733 41.357 27.732 1.00 21.17 0.116 C ATOM 2606 CD GLU 1 282 36.241 41.432 27.821 1.00 21.35 0.172 C ATOM 2607 OE1 GLU 1 282 36.828 41.343 28.925 1.00 24.82 -0.648 OA ATOM 2608 OE2 GLU 1 282 36.847 41.613 26.761 1.00 17.47 -0.648 OA ATOM 2609 C GLU 1 282 33.867 39.488 30.938 1.00 12.85 0.241 C ATOM 2610 O GLU 1 282 34.694 39.797 31.800 1.00 15.50 -0.271 OA ATOM 2611 N ALA 1 283 32.623 39.100 31.177 1.00 13.82 -0.346 N ATOM 2612 HN ALA 1 283 32.056 38.924 30.372 1.00 0.00 0.163 HD ATOM 2613 CA ALA 1 283 32.060 38.923 32.515 1.00 13.77 0.172 C ATOM 2614 CB ALA 1 283 30.577 38.607 32.412 1.00 13.43 0.042 C ATOM 2615 C ALA 1 283 32.787 37.780 33.213 1.00 14.83 0.240 C ATOM 2616 O ALA 1 283 33.322 37.986 34.310 1.00 13.64 -0.271 OA ATOM 2617 N VAL 1 284 32.913 36.636 32.515 1.00 12.37 -0.346 N ATOM 2618 HN VAL 1 284 32.509 36.582 31.602 1.00 0.00 0.163 HD ATOM 2619 CA VAL 1 284 33.621 35.468 33.047 1.00 11.27 0.180 C ATOM 2620 CB VAL 1 284 33.580 34.288 32.010 1.00 9.62 0.009 C ATOM 2621 CG1 VAL 1 284 34.203 33.029 32.571 1.00 8.47 0.012 C ATOM 2622 CG2 VAL 1 284 32.134 33.893 31.735 1.00 8.00 0.012 C ATOM 2623 C VAL 1 284 35.070 35.880 33.362 1.00 13.20 0.241 C ATOM 2624 O VAL 1 284 35.484 35.722 34.519 1.00 16.34 -0.271 OA ATOM 2625 N PHE 1 285 35.819 36.474 32.426 1.00 12.18 -0.346 N ATOM 2626 HN PHE 1 285 35.419 36.607 31.519 1.00 0.00 0.163 HD ATOM 2627 CA PHE 1 285 37.191 36.928 32.693 1.00 15.09 0.180 C ATOM 2628 CB PHE 1 285 37.886 37.505 31.416 1.00 11.93 0.073 C ATOM 2629 CG PHE 1 285 38.270 36.490 30.376 1.00 8.66 -0.056 A ATOM 2630 CD1 PHE 1 285 38.820 35.244 30.729 1.00 13.21 0.007 A ATOM 2631 CD2 PHE 1 285 38.149 36.798 29.018 1.00 11.88 0.007 A ATOM 2632 CE1 PHE 1 285 39.240 34.340 29.743 1.00 16.81 0.001 A ATOM 2633 CE2 PHE 1 285 38.570 35.892 28.036 1.00 14.44 0.001 A ATOM 2634 CZ PHE 1 285 39.118 34.662 28.391 1.00 12.94 0.000 A ATOM 2635 C PHE 1 285 37.224 38.007 33.779 1.00 16.85 0.241 C ATOM 2636 O PHE 1 285 38.155 37.999 34.592 1.00 16.77 -0.271 OA ATOM 2637 N ALA 1 286 36.236 38.889 33.875 1.00 15.76 -0.346 N ATOM 2638 HN ALA 1 286 35.500 38.879 33.198 1.00 0.00 0.163 HD ATOM 2639 CA ALA 1 286 36.214 39.866 34.952 1.00 14.02 0.172 C ATOM 2640 CB ALA 1 286 35.067 40.801 34.720 1.00 11.08 0.042 C ATOM 2641 C ALA 1 286 36.095 39.148 36.317 1.00 17.25 0.240 C ATOM 2642 O ALA 1 286 36.687 39.667 37.295 1.00 20.63 -0.271 OA ATOM 2643 N ARG 1 287 35.477 37.957 36.422 1.00 11.57 -0.346 N ATOM 2644 HN ARG 1 287 35.022 37.560 35.625 1.00 0.00 0.163 HD ATOM 2645 CA ARG 1 287 35.467 37.234 37.708 1.00 11.46 0.176 C ATOM 2646 CB ARG 1 287 34.398 36.119 37.734 1.00 13.02 0.036 C ATOM 2647 CG ARG 1 287 32.939 36.598 37.720 1.00 13.53 0.023 C ATOM 2648 CD ARG 1 287 31.974 35.476 38.034 1.00 15.00 0.138 C ATOM 2649 NE ARG 1 287 30.584 35.925 38.071 1.00 14.04 -0.227 N ATOM 2650 HE ARG 1 287 30.332 36.796 37.650 1.00 0.00 0.177 HD ATOM 2651 CZ ARG 1 287 29.564 35.270 38.631 1.00 14.40 0.665 C ATOM 2652 NH1 ARG 1 287 29.713 34.109 39.249 1.00 10.76 -0.235 N ATOM 2653 1HH1 ARG 1 287 28.921 33.653 39.655 1.00 0.00 0.174 HD ATOM 2654 2HH1 ARG 1 287 30.618 33.688 39.310 1.00 0.00 0.174 HD ATOM 2655 NH2 ARG 1 287 28.335 35.730 38.477 1.00 17.30 -0.235 N ATOM 2656 1HH2 ARG 1 287 27.564 35.247 38.892 1.00 0.00 0.174 HD ATOM 2657 2HH2 ARG 1 287 28.175 36.562 37.945 1.00 0.00 0.174 HD ATOM 2658 C ARG 1 287 36.842 36.619 38.003 1.00 13.04 0.241 C ATOM 2659 O ARG 1 287 37.387 36.767 39.107 1.00 12.72 -0.271 OA ATOM 2660 N CYS 1 288 37.457 36.032 36.976 1.00 10.87 -0.345 N ATOM 2661 HN CYS 1 288 36.971 35.987 36.103 1.00 0.00 0.163 HD ATOM 2662 CA CYS 1 288 38.799 35.463 37.090 1.00 13.89 0.185 C ATOM 2663 CB CYS 1 288 39.337 34.954 35.763 1.00 14.56 0.105 C ATOM 2664 SG CYS 1 288 38.289 33.609 35.164 1.00 19.71 -0.180 SA ATOM 2665 HG CYS 1 288 38.762 33.162 33.998 1.00 0.00 0.101 HD ATOM 2666 C CYS 1 288 39.763 36.520 37.577 1.00 16.12 0.241 C ATOM 2667 O CYS 1 288 40.540 36.225 38.489 1.00 22.24 -0.271 OA ATOM 2668 N LEU 1 289 39.658 37.738 37.030 1.00 16.46 -0.346 N ATOM 2669 HN LEU 1 289 38.985 37.866 36.302 1.00 0.00 0.163 HD ATOM 2670 CA LEU 1 289 40.467 38.895 37.430 1.00 14.39 0.177 C ATOM 2671 CB LEU 1 289 40.056 40.159 36.675 1.00 9.03 0.038 C ATOM 2672 CG LEU 1 289 41.145 41.148 36.224 1.00 10.35 -0.020 C ATOM 2673 CD1 LEU 1 289 40.445 42.457 35.905 1.00 7.84 0.009 C ATOM 2674 CD2 LEU 1 289 42.226 41.374 37.284 1.00 10.28 0.009 C ATOM 2675 C LEU 1 289 40.301 39.187 38.934 1.00 13.63 0.241 C ATOM 2676 O LEU 1 289 41.302 39.320 39.659 1.00 15.00 -0.271 OA ATOM 2677 N SER 1 290 39.058 39.237 39.402 1.00 10.11 -0.344 N ATOM 2678 HN SER 1 290 38.268 39.066 38.814 1.00 0.00 0.163 HD ATOM 2679 CA SER 1 290 38.859 39.548 40.799 1.00 14.39 0.200 C ATOM 2680 CB SER 1 290 37.374 39.732 41.103 1.00 7.15 0.199 C ATOM 2681 OG SER 1 290 36.595 38.568 41.008 1.00 12.79 -0.398 OA ATOM 2682 HG SER 1 290 35.705 38.818 41.218 1.00 0.00 0.209 HD ATOM 2683 C SER 1 290 39.441 38.447 41.669 1.00 14.25 0.243 C ATOM 2684 O SER 1 290 39.840 38.771 42.774 1.00 18.51 -0.271 OA ATOM 2685 N SER 1 291 39.537 37.186 41.222 1.00 17.51 -0.344 N ATOM 2686 HN SER 1 291 39.180 37.000 40.306 1.00 0.00 0.163 HD ATOM 2687 CA SER 1 291 40.132 36.097 42.009 1.00 21.29 0.200 C ATOM 2688 CB SER 1 291 40.001 34.764 41.271 1.00 21.88 0.199 C ATOM 2689 OG SER 1 291 38.634 34.595 40.928 1.00 34.04 -0.398 OA ATOM 2690 HG SER 1 291 38.568 33.766 40.472 1.00 0.00 0.209 HD ATOM 2691 C SER 1 291 41.600 36.320 42.323 1.00 20.67 0.243 C ATOM 2692 O SER 1 291 42.102 35.849 43.345 1.00 27.19 -0.271 OA ATOM 2693 N LEU 1 292 42.249 37.096 41.471 1.00 20.11 -0.346 N ATOM 2694 HN LEU 1 292 41.730 37.480 40.709 1.00 0.00 0.163 HD ATOM 2695 CA LEU 1 292 43.657 37.430 41.561 1.00 17.40 0.177 C ATOM 2696 CB LEU 1 292 44.122 37.722 40.125 1.00 15.93 0.038 C ATOM 2697 CG LEU 1 292 44.795 36.604 39.324 1.00 10.76 -0.020 C ATOM 2698 CD1 LEU 1 292 44.265 35.247 39.671 1.00 10.97 0.009 C ATOM 2699 CD2 LEU 1 292 44.569 36.912 37.878 1.00 10.57 0.009 C ATOM 2700 C LEU 1 292 43.896 38.606 42.505 1.00 19.38 0.241 C ATOM 2701 O LEU 1 292 44.751 39.472 42.272 1.00 22.28 -0.271 OA ATOM 2702 N LYS 1 293 43.185 38.567 43.621 1.00 19.37 -0.346 N ATOM 2703 HN LYS 1 293 42.642 37.736 43.745 1.00 0.00 0.163 HD ATOM 2704 CA LYS 1 293 43.148 39.605 44.625 1.00 21.12 0.176 C ATOM 2705 CB LYS 1 293 42.221 39.137 45.755 1.00 24.22 0.035 C ATOM 2706 CG LYS 1 293 42.087 39.989 47.018 1.00 20.94 0.004 C ATOM 2707 CD LYS 1 293 41.536 41.373 46.816 1.00 19.06 0.027 C ATOM 2708 CE LYS 1 293 41.594 42.079 48.153 1.00 18.42 0.229 C ATOM 2709 NZ LYS 1 293 41.022 43.455 48.078 1.00 16.96 -0.079 N ATOM 2710 HZ1 LYS 1 293 41.080 43.906 49.013 1.00 0.00 0.274 HD ATOM 2711 HZ2 LYS 1 293 41.560 44.017 47.388 1.00 0.00 0.274 HD ATOM 2712 HZ3 LYS 1 293 40.027 43.401 47.780 1.00 0.00 0.274 HD ATOM 2713 C LYS 1 293 44.519 39.968 45.161 1.00 24.17 0.241 C ATOM 2714 O LYS 1 293 44.818 41.170 45.232 1.00 27.45 -0.271 OA ATOM 2715 N ASP 1 294 45.372 39.007 45.502 1.00 26.50 -0.346 N ATOM 2716 HN ASP 1 294 45.131 38.042 45.397 1.00 0.00 0.163 HD ATOM 2717 CA ASP 1 294 46.684 39.375 46.039 1.00 33.25 0.186 C ATOM 2718 CB ASP 1 294 47.400 38.117 46.550 1.00 37.08 0.147 C ATOM 2719 CG ASP 1 294 46.715 37.522 47.775 1.00 43.64 0.175 C ATOM 2720 OD1 ASP 1 294 46.798 38.119 48.879 1.00 44.34 -0.648 OA ATOM 2721 OD2 ASP 1 294 46.089 36.448 47.625 1.00 46.08 -0.648 OA ATOM 2722 C ASP 1 294 47.574 40.119 45.034 1.00 33.39 0.241 C ATOM 2723 O ASP 1 294 48.274 41.088 45.373 1.00 35.18 -0.271 OA ATOM 2724 N GLU 1 295 47.503 39.700 43.785 1.00 30.60 -0.346 N ATOM 2725 HN GLU 1 295 46.914 38.919 43.575 1.00 0.00 0.163 HD ATOM 2726 CA GLU 1 295 48.249 40.339 42.730 1.00 30.18 0.177 C ATOM 2727 CB GLU 1 295 48.064 39.643 41.416 1.00 32.53 0.045 C ATOM 2728 CG GLU 1 295 49.180 38.679 41.154 1.00 36.36 0.116 C ATOM 2729 CD GLU 1 295 48.918 37.935 39.879 1.00 35.74 0.172 C ATOM 2730 OE1 GLU 1 295 49.288 38.445 38.815 1.00 32.13 -0.648 OA ATOM 2731 OE2 GLU 1 295 48.332 36.840 39.948 1.00 43.36 -0.648 OA ATOM 2732 C GLU 1 295 47.793 41.762 42.555 1.00 27.47 0.241 C ATOM 2733 O GLU 1 295 48.652 42.636 42.450 1.00 31.68 -0.271 OA ATOM 2734 N ARG 1 296 46.492 41.984 42.589 1.00 21.24 -0.346 N ATOM 2735 HN ARG 1 296 45.866 41.220 42.746 1.00 0.00 0.163 HD ATOM 2736 CA ARG 1 296 45.964 43.321 42.401 1.00 25.93 0.176 C ATOM 2737 CB ARG 1 296 44.449 43.238 42.299 1.00 25.18 0.036 C ATOM 2738 CG ARG 1 296 44.051 42.597 40.977 1.00 21.92 0.023 C ATOM 2739 CD ARG 1 296 42.570 42.683 40.743 1.00 18.42 0.138 C ATOM 2740 NE ARG 1 296 41.742 41.872 41.642 1.00 21.84 -0.227 N ATOM 2741 HE ARG 1 296 41.662 40.887 41.490 1.00 0.00 0.177 HD ATOM 2742 CZ ARG 1 296 41.052 42.328 42.689 1.00 17.42 0.665 C ATOM 2743 NH1 ARG 1 296 41.069 43.596 43.041 1.00 14.91 -0.235 N ATOM 2744 1HH1 ARG 1 296 40.539 43.903 43.832 1.00 0.00 0.174 HD ATOM 2745 2HH1 ARG 1 296 41.612 44.253 42.518 1.00 0.00 0.174 HD ATOM 2746 NH2 ARG 1 296 40.245 41.521 43.343 1.00 19.79 -0.235 N ATOM 2747 1HH2 ARG 1 296 39.727 41.860 44.128 1.00 0.00 0.174 HD ATOM 2748 2HH2 ARG 1 296 40.150 40.568 43.055 1.00 0.00 0.174 HD ATOM 2749 C ARG 1 296 46.387 44.280 43.506 1.00 26.80 0.241 C ATOM 2750 O ARG 1 296 46.700 45.430 43.201 1.00 28.59 -0.271 OA ATOM 2751 N ILE 1 297 46.479 43.827 44.763 1.00 27.98 -0.346 N ATOM 2752 HN ILE 1 297 46.180 42.888 44.932 1.00 0.00 0.163 HD ATOM 2753 CA ILE 1 297 46.993 44.645 45.878 1.00 27.45 0.180 C ATOM 2754 CB ILE 1 297 47.036 43.789 47.213 1.00 26.96 0.013 C ATOM 2755 CG2 ILE 1 297 47.757 44.572 48.321 1.00 28.15 0.012 C ATOM 2756 CG1 ILE 1 297 45.615 43.377 47.628 1.00 23.96 0.002 C ATOM 2757 CD1 ILE 1 297 45.593 42.547 48.912 1.00 0.00 0.005 C ATOM 2758 C ILE 1 297 48.428 45.110 45.502 1.00 28.00 0.241 C ATOM 2759 O ILE 1 297 48.755 46.308 45.563 1.00 25.81 -0.271 OA ATOM 2760 N GLN 1 298 49.243 44.147 45.055 1.00 25.80 -0.346 N ATOM 2761 HN GLN 1 298 48.862 43.226 44.979 1.00 0.00 0.163 HD ATOM 2762 CA GLN 1 298 50.625 44.388 44.687 1.00 29.04 0.177 C ATOM 2763 CB GLN 1 298 51.351 43.054 44.455 1.00 33.93 0.044 C ATOM 2764 CG GLN 1 298 51.395 42.053 45.633 1.00 42.74 0.105 C ATOM 2765 CD GLN 1 298 51.983 42.540 46.964 1.00 44.82 0.215 C ATOM 2766 OE1 GLN 1 298 53.011 43.225 47.020 1.00 49.86 -0.274 OA ATOM 2767 NE2 GLN 1 298 51.369 42.170 48.081 1.00 41.62 -0.370 N ATOM 2768 1HE2 GLN 1 298 51.726 42.470 48.965 1.00 0.00 0.159 HD ATOM 2769 2HE2 GLN 1 298 50.553 41.594 48.030 1.00 0.00 0.159 HD ATOM 2770 C GLN 1 298 50.703 45.255 43.443 1.00 27.95 0.241 C ATOM 2771 O GLN 1 298 51.511 46.184 43.393 1.00 34.83 -0.271 OA ATOM 2772 N ALA 1 299 49.806 45.086 42.493 1.00 25.33 -0.346 N ATOM 2773 HN ALA 1 299 49.113 44.377 42.625 1.00 0.00 0.163 HD ATOM 2774 CA ALA 1 299 49.798 45.890 41.278 1.00 25.63 0.172 C ATOM 2775 CB ALA 1 299 48.816 45.306 40.280 1.00 21.75 0.042 C ATOM 2776 C ALA 1 299 49.412 47.333 41.590 1.00 28.32 0.240 C ATOM 2777 O ALA 1 299 50.031 48.240 41.010 1.00 28.57 -0.271 OA ATOM 2778 N SER 1 300 48.485 47.572 42.529 1.00 29.62 -0.344 N ATOM 2779 HN SER 1 300 48.098 46.781 43.002 1.00 0.00 0.163 HD ATOM 2780 CA SER 1 300 48.033 48.917 42.875 1.00 28.89 0.200 C ATOM 2781 CB SER 1 300 46.841 48.832 43.842 1.00 25.32 0.199 C ATOM 2782 OG SER 1 300 47.047 48.349 45.156 1.00 28.28 -0.398 OA ATOM 2783 HG SER 1 300 46.205 48.373 45.590 1.00 0.00 0.209 HD ATOM 2784 C SER 1 300 49.138 49.770 43.485 1.00 30.60 0.243 C ATOM 2785 O SER 1 300 49.097 51.002 43.436 1.00 31.04 -0.271 OA ATOM 2786 N LYS 1 301 50.104 49.071 44.063 1.00 32.37 -0.346 N ATOM 2787 HN LYS 1 301 50.012 48.075 44.075 1.00 0.00 0.163 HD ATOM 2788 CA LYS 1 301 51.272 49.698 44.669 1.00 37.44 0.176 C ATOM 2789 CB LYS 1 301 51.941 48.682 45.605 1.00 35.56 0.035 C ATOM 2790 CG LYS 1 301 51.096 48.411 46.841 1.00 37.35 0.004 C ATOM 2791 CD LYS 1 301 51.414 47.102 47.532 1.00 37.48 0.027 C ATOM 2792 CE LYS 1 301 52.854 46.959 47.976 1.00 40.74 0.229 C ATOM 2793 NZ LYS 1 301 53.026 45.708 48.767 1.00 44.51 -0.079 N ATOM 2794 HZ1 LYS 1 301 54.018 45.621 49.066 1.00 0.00 0.274 HD ATOM 2795 HZ2 LYS 1 301 52.413 45.741 49.606 1.00 0.00 0.274 HD ATOM 2796 HZ3 LYS 1 301 52.767 44.889 48.181 1.00 0.00 0.274 HD ATOM 2797 C LYS 1 301 52.260 50.183 43.607 1.00 36.93 0.241 C ATOM 2798 O LYS 1 301 52.943 51.188 43.807 1.00 33.46 -0.271 OA ATOM 2799 N LYS 1 302 52.289 49.485 42.479 1.00 36.79 -0.346 N ATOM 2800 HN LYS 1 302 51.598 48.773 42.355 1.00 0.00 0.163 HD ATOM 2801 CA LYS 1 302 53.271 49.720 41.445 1.00 35.80 0.176 C ATOM 2802 CB LYS 1 302 53.816 48.337 41.095 1.00 38.01 0.035 C ATOM 2803 CG LYS 1 302 54.896 48.269 40.037 1.00 42.10 0.004 C ATOM 2804 CD LYS 1 302 56.190 47.756 40.634 1.00 43.01 0.027 C ATOM 2805 CE LYS 1 302 57.275 47.907 39.590 1.00 44.98 0.229 C ATOM 2806 NZ LYS 1 302 58.572 47.394 40.104 1.00 49.66 -0.079 N ATOM 2807 HZ1 LYS 1 302 59.303 47.506 39.373 1.00 0.00 0.274 HD ATOM 2808 HZ2 LYS 1 302 58.845 47.930 40.953 1.00 0.00 0.274 HD ATOM 2809 HZ3 LYS 1 302 58.475 46.387 40.346 1.00 0.00 0.274 HD ATOM 2810 C LYS 1 302 52.729 50.481 40.233 1.00 35.18 0.241 C ATOM 2811 O LYS 1 302 53.275 51.500 39.828 1.00 36.18 -0.271 OA ATOM 2812 N LEU 1 303 51.668 49.996 39.615 1.00 37.48 -0.346 N ATOM 2813 HN LEU 1 303 51.235 49.182 40.000 1.00 0.00 0.163 HD ATOM 2814 CA LEU 1 303 51.086 50.575 38.402 1.00 32.57 0.177 C ATOM 2815 CB LEU 1 303 50.151 49.535 37.786 1.00 30.44 0.038 C ATOM 2816 CG LEU 1 303 50.779 48.418 36.942 1.00 26.13 -0.020 C ATOM 2817 CD1 LEU 1 303 51.876 47.683 37.641 1.00 27.58 0.009 C ATOM 2818 CD2 LEU 1 303 49.710 47.399 36.695 1.00 26.91 0.009 C ATOM 2819 C LEU 1 303 50.352 51.884 38.669 1.00 32.83 0.241 C ATOM 2820 O LEU 1 303 49.669 52.054 39.687 1.00 31.24 -0.271 OA ATOM 2821 N LYS 1 304 50.482 52.793 37.717 1.00 32.56 -0.346 N ATOM 2822 HN LYS 1 304 50.957 52.555 36.870 1.00 0.00 0.163 HD ATOM 2823 CA LYS 1 304 49.940 54.136 37.891 1.00 31.68 0.176 C ATOM 2824 CB LYS 1 304 51.025 55.165 37.541 1.00 35.23 0.035 C ATOM 2825 CG LYS 1 304 52.270 55.064 38.401 1.00 38.61 0.004 C ATOM 2826 CD LYS 1 304 51.971 55.345 39.862 1.00 40.49 0.027 C ATOM 2827 CE LYS 1 304 53.234 55.148 40.680 1.00 44.51 0.229 C ATOM 2828 NZ LYS 1 304 53.005 55.351 42.138 1.00 41.51 -0.079 N ATOM 2829 HZ1 LYS 1 304 53.897 55.205 42.653 1.00 0.00 0.274 HD ATOM 2830 HZ2 LYS 1 304 52.663 56.319 42.304 1.00 0.00 0.274 HD ATOM 2831 HZ3 LYS 1 304 52.295 54.670 42.475 1.00 0.00 0.274 HD ATOM 2832 C LYS 1 304 48.718 54.355 37.024 1.00 28.14 0.240 C ATOM 2833 O LYS 1 304 48.640 53.813 35.928 1.00 25.62 -0.271 OA ATOM 2834 N GLY 1 305 47.796 55.139 37.513 1.00 27.91 -0.351 N ATOM 2835 HN GLY 1 305 47.939 55.518 38.427 1.00 0.00 0.163 HD ATOM 2836 CA GLY 1 305 46.595 55.467 36.780 1.00 32.91 0.225 C ATOM 2837 C GLY 1 305 46.669 56.852 36.149 1.00 33.43 0.238 C ATOM 2838 O GLY 1 305 47.759 57.448 36.161 1.00 37.79 -0.272 OA ATOM 2839 N PRO 1 306 45.555 57.380 35.600 1.00 31.33 -0.337 N ATOM 2840 CD PRO 1 306 44.234 56.719 35.507 1.00 31.28 0.127 C ATOM 2841 CA PRO 1 306 45.458 58.730 35.011 1.00 35.12 0.179 C ATOM 2842 CB PRO 1 306 44.110 58.708 34.305 1.00 32.97 0.037 C ATOM 2843 CG PRO 1 306 43.306 57.877 35.248 1.00 30.72 0.022 C ATOM 2844 C PRO 1 306 45.602 59.929 35.953 1.00 38.68 0.241 C ATOM 2845 O PRO 1 306 45.481 59.778 37.182 1.00 40.37 -0.271 OA ATOM 2846 N GLN 1 307 45.824 61.121 35.382 1.00 41.74 -0.346 N ATOM 2847 HN GLN 1 307 45.919 61.160 34.387 1.00 0.00 0.163 HD ATOM 2848 CA GLN 1 307 45.929 62.357 36.177 1.00 49.00 0.177 C ATOM 2849 CB GLN 1 307 46.278 63.597 35.297 1.00 52.33 0.044 C ATOM 2850 CG GLN 1 307 46.600 64.916 36.050 1.00 58.72 0.105 C ATOM 2851 CD GLN 1 307 46.505 66.231 35.247 1.00 64.10 0.215 C ATOM 2852 OE1 GLN 1 307 46.343 66.247 34.022 1.00 66.26 -0.274 OA ATOM 2853 NE2 GLN 1 307 46.611 67.385 35.892 1.00 62.60 -0.370 N ATOM 2854 1HE2 GLN 1 307 46.551 68.244 35.384 1.00 0.00 0.159 HD ATOM 2855 2HE2 GLN 1 307 46.750 67.388 36.882 1.00 0.00 0.159 HD ATOM 2856 C GLN 1 307 44.533 62.522 36.786 1.00 50.13 0.241 C ATOM 2857 O GLN 1 307 43.517 62.354 36.096 1.00 50.70 -0.271 OA ATOM 2858 N ASN 1 308 44.496 62.783 38.085 1.00 52.08 -0.346 N ATOM 2859 HN ASN 1 308 45.355 62.893 38.585 1.00 0.00 0.163 HD ATOM 2860 CA ASN 1 308 43.220 62.912 38.793 1.00 55.63 0.185 C ATOM 2861 CB ASN 1 308 43.503 62.793 40.300 1.00 58.42 0.137 C ATOM 2862 CG ASN 1 308 42.296 62.648 41.206 1.00 61.81 0.217 C ATOM 2863 OD1 ASN 1 308 41.237 62.160 40.819 1.00 63.09 -0.274 OA ATOM 2864 ND2 ASN 1 308 42.423 63.032 42.465 1.00 62.44 -0.370 N ATOM 2865 1HD2 ASN 1 308 41.646 62.950 43.089 1.00 0.00 0.159 HD ATOM 2866 2HD2 ASN 1 308 43.295 63.402 42.785 1.00 0.00 0.159 HD ATOM 2867 C ASN 1 308 42.574 64.255 38.438 1.00 55.24 0.241 C ATOM 2868 O ASN 1 308 42.989 65.309 38.931 1.00 58.14 -0.271 OA ATOM 2869 N ILE 1 309 41.667 64.233 37.473 1.00 54.26 -0.346 N ATOM 2870 HN ILE 1 309 41.507 63.352 37.029 1.00 0.00 0.163 HD ATOM 2871 CA ILE 1 309 40.913 65.411 37.044 1.00 52.23 0.180 C ATOM 2872 CB ILE 1 309 40.772 65.407 35.499 1.00 50.52 0.013 C ATOM 2873 CG2 ILE 1 309 40.028 66.648 35.044 1.00 49.65 0.012 C ATOM 2874 CG1 ILE 1 309 42.164 65.391 34.852 1.00 51.46 0.002 C ATOM 2875 CD1 ILE 1 309 42.105 65.386 33.324 1.00 0.00 0.005 C ATOM 2876 C ILE 1 309 39.549 65.268 37.731 1.00 53.37 0.243 C ATOM 2877 O ILE 1 309 38.872 64.273 37.461 1.00 54.29 -0.271 OA ATOM 2878 N PRO 1 310 39.112 66.158 38.647 1.00 55.23 -0.337 N ATOM 2879 CD PRO 1 310 39.899 67.218 39.317 1.00 57.27 0.127 C ATOM 2880 CA PRO 1 310 37.760 66.125 39.249 1.00 55.15 0.179 C ATOM 2881 CB PRO 1 310 37.773 67.278 40.271 1.00 56.66 0.037 C ATOM 2882 CG PRO 1 310 39.220 67.273 40.666 1.00 57.86 0.022 C ATOM 2883 C PRO 1 310 36.631 66.248 38.213 1.00 53.00 0.241 C ATOM 2884 O PRO 1 310 36.762 66.969 37.216 1.00 52.82 -0.271 OA ATOM 2885 N PHE 1 311 35.528 65.543 38.445 1.00 49.53 -0.346 N ATOM 2886 HN PHE 1 311 35.492 64.982 39.272 1.00 0.00 0.163 HD ATOM 2887 CA PHE 1 311 34.389 65.569 37.537 1.00 48.74 0.180 C ATOM 2888 CB PHE 1 311 33.413 64.414 37.838 1.00 46.25 0.073 C ATOM 2889 CG PHE 1 311 32.176 64.418 36.975 1.00 42.45 -0.056 A ATOM 2890 CD1 PHE 1 311 32.294 64.212 35.589 1.00 42.10 0.007 A ATOM 2891 CD2 PHE 1 311 30.909 64.711 37.522 1.00 42.69 0.007 A ATOM 2892 CE1 PHE 1 311 31.174 64.300 34.763 1.00 41.36 0.001 A ATOM 2893 CE2 PHE 1 311 29.786 64.799 36.688 1.00 42.84 0.001 A ATOM 2894 CZ PHE 1 311 29.916 64.596 35.310 1.00 41.52 0.000 A ATOM 2895 C PHE 1 311 33.683 66.897 37.745 1.00 50.43 0.241 C ATOM 2896 O PHE 1 311 33.213 67.188 38.846 1.00 52.91 -0.271 OA ATOM 2897 N GLU 1 312 33.646 67.688 36.698 1.00 52.90 -0.346 N ATOM 2898 HN GLU 1 312 34.106 67.380 35.865 1.00 0.00 0.163 HD ATOM 2899 CA GLU 1 312 32.969 68.973 36.715 1.00 53.55 0.177 C ATOM 2900 CB GLU 1 312 34.015 70.061 36.324 1.00 53.25 0.045 C ATOM 2901 CG GLU 1 312 34.943 69.820 35.121 1.00 57.71 0.116 C ATOM 2902 CD GLU 1 312 36.243 70.618 35.150 1.00 62.86 0.172 C ATOM 2903 OE1 GLU 1 312 37.165 70.204 35.889 1.00 65.35 -0.648 OA ATOM 2904 OE2 GLU 1 312 36.362 71.639 34.433 1.00 62.43 -0.648 OA ATOM 2905 C GLU 1 312 31.857 68.730 35.693 1.00 53.30 0.240 C ATOM 2906 O GLU 1 312 32.143 68.502 34.513 1.00 55.38 -0.271 OA ATOM 2907 N GLY 1 313 30.615 68.658 36.150 1.00 50.65 -0.351 N ATOM 2908 HN GLY 1 313 30.458 68.791 37.129 1.00 0.00 0.163 HD ATOM 2909 CA GLY 1 313 29.489 68.393 35.266 1.00 49.52 0.225 C ATOM 2910 C GLY 1 313 28.240 68.110 36.077 1.00 51.60 0.236 C ATOM 2911 O GLY 1 313 28.364 67.890 37.290 1.00 53.78 -0.272 OA ATOM 2912 N ASP 1 314 27.037 68.151 35.487 1.00 49.20 -0.346 N ATOM 2913 HN ASP 1 314 26.967 68.385 34.517 1.00 0.00 0.163 HD ATOM 2914 CA ASP 1 314 25.829 67.856 36.251 1.00 48.55 0.186 C ATOM 2915 CB ASP 1 314 24.572 68.337 35.479 1.00 48.49 0.147 C ATOM 2916 CG ASP 1 314 23.240 68.063 36.180 1.00 51.91 0.175 C ATOM 2917 OD1 ASP 1 314 23.182 67.923 37.424 1.00 56.27 -0.648 OA ATOM 2918 OD2 ASP 1 314 22.216 67.978 35.480 1.00 54.45 -0.648 OA ATOM 2919 C ASP 1 314 25.725 66.355 36.553 1.00 47.40 0.241 C ATOM 2920 O ASP 1 314 25.341 65.530 35.714 1.00 49.91 -0.271 OA ATOM 2921 N LYS 1 315 25.986 66.035 37.813 1.00 45.49 -0.346 N ATOM 2922 HN LYS 1 315 26.218 66.787 38.430 1.00 0.00 0.163 HD ATOM 2923 CA LYS 1 315 25.948 64.661 38.321 1.00 45.46 0.176 C ATOM 2924 CB LYS 1 315 26.169 64.639 39.835 1.00 44.81 0.035 C ATOM 2925 CG LYS 1 315 27.536 65.172 40.242 1.00 46.18 0.004 C ATOM 2926 CD LYS 1 315 27.798 64.987 41.722 1.00 42.98 0.027 C ATOM 2927 CE LYS 1 315 29.249 65.311 42.000 1.00 44.49 0.229 C ATOM 2928 NZ LYS 1 315 29.570 64.862 43.379 1.00 49.30 -0.079 N ATOM 2929 HZ1 LYS 1 315 30.566 65.076 43.590 1.00 0.00 0.274 HD ATOM 2930 HZ2 LYS 1 315 28.957 65.359 44.057 1.00 0.00 0.274 HD ATOM 2931 HZ3 LYS 1 315 29.412 63.837 43.455 1.00 0.00 0.274 HD ATOM 2932 C LYS 1 315 24.635 63.958 38.002 1.00 43.99 0.241 C ATOM 2933 O LYS 1 315 24.672 62.819 37.554 1.00 45.61 -0.271 OA ATOM 2934 N LYS 1 316 23.509 64.651 38.131 1.00 42.11 -0.346 N ATOM 2935 HN LYS 1 316 23.567 65.586 38.480 1.00 0.00 0.163 HD ATOM 2936 CA LYS 1 316 22.206 64.086 37.780 1.00 42.10 0.176 C ATOM 2937 CB LYS 1 316 21.128 65.129 38.087 1.00 45.49 0.035 C ATOM 2938 CG LYS 1 316 20.769 65.272 39.576 1.00 50.35 0.004 C ATOM 2939 CD LYS 1 316 19.990 66.551 39.985 1.00 53.38 0.027 C ATOM 2940 CE LYS 1 316 18.835 67.022 39.057 1.00 55.86 0.229 C ATOM 2941 NZ LYS 1 316 17.836 65.974 38.667 1.00 54.89 -0.079 N ATOM 2942 HZ1 LYS 1 316 17.113 66.397 38.050 1.00 0.00 0.274 HD ATOM 2943 HZ2 LYS 1 316 18.320 65.206 38.159 1.00 0.00 0.274 HD ATOM 2944 HZ3 LYS 1 316 17.382 65.592 39.522 1.00 0.00 0.274 HD ATOM 2945 C LYS 1 316 22.150 63.661 36.304 1.00 37.58 0.241 C ATOM 2946 O LYS 1 316 21.654 62.570 36.008 1.00 37.52 -0.271 OA ATOM 2947 N SER 1 317 22.706 64.472 35.398 1.00 34.27 -0.344 N ATOM 2948 HN SER 1 317 23.073 65.337 35.740 1.00 0.00 0.163 HD ATOM 2949 CA SER 1 317 22.797 64.156 33.967 1.00 33.64 0.200 C ATOM 2950 CB SER 1 317 23.370 65.306 33.117 1.00 33.69 0.199 C ATOM 2951 OG SER 1 317 22.526 66.437 32.988 1.00 38.15 -0.398 OA ATOM 2952 HG SER 1 317 22.990 67.063 32.449 1.00 0.00 0.209 HD ATOM 2953 C SER 1 317 23.730 62.976 33.769 1.00 29.70 0.243 C ATOM 2954 O SER 1 317 23.392 62.076 32.997 1.00 30.46 -0.271 OA ATOM 2955 N PHE 1 318 24.855 62.934 34.469 1.00 27.34 -0.346 N ATOM 2956 HN PHE 1 318 25.071 63.677 35.102 1.00 0.00 0.163 HD ATOM 2957 CA PHE 1 318 25.781 61.812 34.323 1.00 27.81 0.180 C ATOM 2958 CB PHE 1 318 27.100 62.017 35.092 1.00 25.37 0.073 C ATOM 2959 CG PHE 1 318 28.151 61.063 34.565 1.00 27.96 -0.056 A ATOM 2960 CD1 PHE 1 318 28.536 61.122 33.205 1.00 26.96 0.007 A ATOM 2961 CD2 PHE 1 318 28.668 60.028 35.370 1.00 26.25 0.007 A ATOM 2962 CE1 PHE 1 318 29.402 60.171 32.683 1.00 29.60 0.001 A ATOM 2963 CE2 PHE 1 318 29.538 59.083 34.845 1.00 27.40 0.001 A ATOM 2964 CZ PHE 1 318 29.898 59.157 33.506 1.00 30.52 0.000 A ATOM 2965 C PHE 1 318 25.148 60.522 34.829 1.00 24.69 0.241 C ATOM 2966 O PHE 1 318 25.340 59.479 34.205 1.00 25.61 -0.271 OA ATOM 2967 N LEU 1 319 24.356 60.618 35.887 1.00 23.89 -0.346 N ATOM 2968 HN LEU 1 319 24.250 61.515 36.316 1.00 0.00 0.163 HD ATOM 2969 CA LEU 1 319 23.636 59.499 36.456 1.00 24.50 0.177 C ATOM 2970 CB LEU 1 319 22.884 59.981 37.673 1.00 23.49 0.038 C ATOM 2971 CG LEU 1 319 22.433 58.949 38.695 1.00 25.41 -0.020 C ATOM 2972 CD1 LEU 1 319 23.604 58.089 39.190 1.00 22.03 0.009 C ATOM 2973 CD2 LEU 1 319 21.836 59.716 39.870 1.00 26.88 0.009 C ATOM 2974 C LEU 1 319 22.688 58.963 35.384 1.00 25.19 0.241 C ATOM 2975 O LEU 1 319 22.579 57.741 35.226 1.00 22.39 -0.271 OA ATOM 2976 N GLU 1 320 22.059 59.849 34.605 1.00 29.23 -0.346 N ATOM 2977 HN GLU 1 320 22.186 60.820 34.809 1.00 0.00 0.163 HD ATOM 2978 CA GLU 1 320 21.204 59.445 33.480 1.00 32.34 0.177 C ATOM 2979 CB GLU 1 320 20.474 60.661 32.868 1.00 33.41 0.045 C ATOM 2980 CG GLU 1 320 18.954 60.547 32.901 1.00 35.40 0.116 C ATOM 2981 CD GLU 1 320 18.385 59.290 32.257 1.00 38.42 0.172 C ATOM 2982 OE1 GLU 1 320 18.439 59.167 31.019 1.00 42.49 -0.648 OA ATOM 2983 OE2 GLU 1 320 17.876 58.420 32.992 1.00 37.79 -0.648 OA ATOM 2984 C GLU 1 320 22.003 58.741 32.372 1.00 29.79 0.241 C ATOM 2985 O GLU 1 320 21.549 57.710 31.846 1.00 29.34 -0.271 OA ATOM 2986 N ASP 1 321 23.202 59.240 32.095 1.00 26.43 -0.346 N ATOM 2987 HN ASP 1 321 23.497 60.068 32.573 1.00 0.00 0.163 HD ATOM 2988 CA ASP 1 321 24.085 58.613 31.121 1.00 25.21 0.186 C ATOM 2989 CB ASP 1 321 25.359 59.420 30.963 1.00 27.48 0.147 C ATOM 2990 CG ASP 1 321 25.102 60.791 30.366 1.00 28.43 0.175 C ATOM 2991 OD1 ASP 1 321 24.182 60.939 29.544 1.00 28.15 -0.648 OA ATOM 2992 OD2 ASP 1 321 25.808 61.748 30.739 1.00 31.62 -0.648 OA ATOM 2993 C ASP 1 321 24.455 57.187 31.488 1.00 25.01 0.241 C ATOM 2994 O ASP 1 321 24.440 56.318 30.608 1.00 25.89 -0.271 OA ATOM 2995 N ILE 1 322 24.721 56.930 32.770 1.00 24.41 -0.346 N ATOM 2996 HN ILE 1 322 24.681 57.692 33.417 1.00 0.00 0.163 HD ATOM 2997 CA ILE 1 322 25.063 55.591 33.245 1.00 18.83 0.180 C ATOM 2998 CB ILE 1 322 25.506 55.648 34.740 1.00 18.71 0.013 C ATOM 2999 CG2 ILE 1 322 25.879 54.259 35.239 1.00 15.95 0.012 C ATOM 3000 CG1 ILE 1 322 26.745 56.536 34.901 1.00 14.92 0.002 C ATOM 3001 CD1 ILE 1 322 27.222 56.626 36.351 1.00 0.00 0.005 C ATOM 3002 C ILE 1 322 23.845 54.681 33.073 1.00 20.46 0.241 C ATOM 3003 O ILE 1 322 23.992 53.542 32.620 1.00 19.58 -0.271 OA ATOM 3004 N ARG 1 323 22.644 55.182 33.325 1.00 21.80 -0.346 N ATOM 3005 HN ARG 1 323 22.583 56.135 33.622 1.00 0.00 0.163 HD ATOM 3006 CA ARG 1 323 21.417 54.380 33.180 1.00 23.75 0.176 C ATOM 3007 CB ARG 1 323 20.201 55.229 33.567 1.00 22.11 0.036 C ATOM 3008 CG ARG 1 323 18.980 54.402 33.873 1.00 26.25 0.023 C ATOM 3009 CD ARG 1 323 17.682 55.202 33.856 1.00 30.51 0.138 C ATOM 3010 NE ARG 1 323 17.269 55.537 32.490 1.00 35.24 -0.227 N ATOM 3011 HE ARG 1 323 17.482 56.439 32.114 1.00 0.00 0.177 HD ATOM 3012 CZ ARG 1 323 16.611 54.740 31.651 1.00 36.73 0.665 C ATOM 3013 NH1 ARG 1 323 16.216 53.515 31.995 1.00 34.52 -0.235 N ATOM 3014 1HH1 ARG 1 323 15.724 52.945 31.337 1.00 0.00 0.174 HD ATOM 3015 2HH1 ARG 1 323 16.412 53.165 32.911 1.00 0.00 0.174 HD ATOM 3016 NH2 ARG 1 323 16.323 55.197 30.435 1.00 41.64 -0.235 N ATOM 3017 1HH2 ARG 1 323 15.829 54.617 29.787 1.00 0.00 0.174 HD ATOM 3018 2HH2 ARG 1 323 16.600 56.120 30.169 1.00 0.00 0.174 HD ATOM 3019 C ARG 1 323 21.267 53.885 31.732 1.00 24.09 0.241 C ATOM 3020 O ARG 1 323 21.089 52.687 31.493 1.00 24.52 -0.271 OA ATOM 3021 N LYS 1 324 21.388 54.805 30.771 1.00 26.33 -0.346 N ATOM 3022 HN LYS 1 324 21.572 55.745 31.058 1.00 0.00 0.163 HD ATOM 3023 CA LYS 1 324 21.263 54.490 29.345 1.00 27.53 0.176 C ATOM 3024 CB LYS 1 324 21.111 55.775 28.532 1.00 28.18 0.035 C ATOM 3025 CG LYS 1 324 19.791 56.459 28.703 1.00 31.08 0.004 C ATOM 3026 CD LYS 1 324 19.729 57.617 27.735 1.00 35.91 0.027 C ATOM 3027 CE LYS 1 324 18.351 58.269 27.774 1.00 40.34 0.229 C ATOM 3028 NZ LYS 1 324 18.251 59.425 26.839 1.00 44.36 -0.079 N ATOM 3029 HZ1 LYS 1 324 17.298 59.837 26.898 1.00 0.00 0.274 HD ATOM 3030 HZ2 LYS 1 324 18.957 60.143 27.099 1.00 0.00 0.274 HD ATOM 3031 HZ3 LYS 1 324 18.428 59.101 25.867 1.00 0.00 0.274 HD ATOM 3032 C LYS 1 324 22.436 53.684 28.784 1.00 24.46 0.241 C ATOM 3033 O LYS 1 324 22.236 52.849 27.893 1.00 22.25 -0.271 OA ATOM 3034 N ALA 1 325 23.633 53.900 29.307 1.00 20.18 -0.346 N ATOM 3035 HN ALA 1 325 23.741 54.623 29.989 1.00 0.00 0.163 HD ATOM 3036 CA ALA 1 325 24.783 53.107 28.907 1.00 20.97 0.172 C ATOM 3037 CB ALA 1 325 26.014 53.620 29.607 1.00 23.32 0.042 C ATOM 3038 C ALA 1 325 24.530 51.656 29.303 1.00 21.27 0.240 C ATOM 3039 O ALA 1 325 24.698 50.764 28.478 1.00 27.33 -0.271 OA ATOM 3040 N LEU 1 326 24.023 51.444 30.513 1.00 18.42 -0.346 N ATOM 3041 HN LEU 1 326 23.836 52.239 31.089 1.00 0.00 0.163 HD ATOM 3042 CA LEU 1 326 23.725 50.131 31.047 1.00 18.13 0.177 C ATOM 3043 CB LEU 1 326 23.313 50.316 32.510 1.00 15.84 0.038 C ATOM 3044 CG LEU 1 326 22.757 49.151 33.314 1.00 20.76 -0.020 C ATOM 3045 CD1 LEU 1 326 23.661 47.942 33.282 1.00 16.61 0.009 C ATOM 3046 CD2 LEU 1 326 22.558 49.668 34.720 1.00 18.98 0.009 C ATOM 3047 C LEU 1 326 22.648 49.445 30.219 1.00 19.38 0.241 C ATOM 3048 O LEU 1 326 22.870 48.309 29.772 1.00 18.76 -0.271 OA ATOM 3049 N TYR 1 327 21.526 50.123 29.989 1.00 19.50 -0.346 N ATOM 3050 HN TYR 1 327 21.423 51.034 30.388 1.00 0.00 0.163 HD ATOM 3051 CA TYR 1 327 20.453 49.564 29.171 1.00 20.04 0.180 C ATOM 3052 CB TYR 1 327 19.301 50.580 29.192 1.00 21.24 0.073 C ATOM 3053 CG TYR 1 327 18.035 50.279 28.384 1.00 21.62 -0.056 A ATOM 3054 CD1 TYR 1 327 17.381 49.022 28.414 1.00 20.87 0.010 A ATOM 3055 CE1 TYR 1 327 16.225 48.803 27.651 1.00 22.95 0.037 A ATOM 3056 CD2 TYR 1 327 17.488 51.302 27.571 1.00 21.68 0.010 A ATOM 3057 CE2 TYR 1 327 16.345 51.098 26.806 1.00 23.08 0.037 A ATOM 3058 CZ TYR 1 327 15.718 49.850 26.853 1.00 26.27 0.065 A ATOM 3059 OH TYR 1 327 14.582 49.651 26.094 1.00 30.77 -0.361 OA ATOM 3060 HH TYR 1 327 14.375 50.446 25.620 1.00 0.00 0.217 HD ATOM 3061 C TYR 1 327 20.958 49.247 27.744 1.00 21.10 0.241 C ATOM 3062 O TYR 1 327 20.753 48.111 27.300 1.00 22.93 -0.271 OA ATOM 3063 N ALA 1 328 21.676 50.137 27.053 1.00 17.52 -0.346 N ATOM 3064 HN ALA 1 328 21.849 51.024 27.480 1.00 0.00 0.163 HD ATOM 3065 CA ALA 1 328 22.204 49.858 25.721 1.00 16.28 0.172 C ATOM 3066 CB ALA 1 328 22.980 51.061 25.251 1.00 12.92 0.042 C ATOM 3067 C ALA 1 328 23.095 48.613 25.680 1.00 16.99 0.240 C ATOM 3068 O ALA 1 328 22.928 47.741 24.798 1.00 19.75 -0.271 OA ATOM 3069 N SER 1 329 24.009 48.511 26.652 1.00 13.78 -0.344 N ATOM 3070 HN SER 1 329 24.048 49.264 27.308 1.00 0.00 0.163 HD ATOM 3071 CA SER 1 329 24.932 47.369 26.791 1.00 12.36 0.200 C ATOM 3072 CB SER 1 329 25.940 47.635 27.907 1.00 9.50 0.199 C ATOM 3073 OG SER 1 329 26.757 48.770 27.634 1.00 15.48 -0.398 OA ATOM 3074 HG SER 1 329 27.348 48.863 28.369 1.00 0.00 0.209 HD ATOM 3075 C SER 1 329 24.184 46.081 27.111 1.00 13.50 0.243 C ATOM 3076 O SER 1 329 24.576 45.006 26.651 1.00 19.85 -0.271 OA ATOM 3077 N LYS 1 330 23.091 46.176 27.860 1.00 13.20 -0.346 N ATOM 3078 HN LYS 1 330 22.847 47.083 28.203 1.00 0.00 0.163 HD ATOM 3079 CA LYS 1 330 22.259 45.032 28.189 1.00 12.78 0.176 C ATOM 3080 CB LYS 1 330 21.156 45.511 29.129 1.00 14.37 0.035 C ATOM 3081 CG LYS 1 330 20.406 44.348 29.707 1.00 17.32 0.004 C ATOM 3082 CD LYS 1 330 19.279 44.728 30.621 1.00 14.95 0.027 C ATOM 3083 CE LYS 1 330 18.817 43.466 31.330 1.00 8.58 0.229 C ATOM 3084 NZ LYS 1 330 17.851 43.802 32.409 1.00 18.36 -0.079 N ATOM 3085 HZ1 LYS 1 330 17.545 42.929 32.884 1.00 0.00 0.274 HD ATOM 3086 HZ2 LYS 1 330 18.308 44.431 33.100 1.00 0.00 0.274 HD ATOM 3087 HZ3 LYS 1 330 17.025 44.281 31.998 1.00 0.00 0.274 HD ATOM 3088 C LYS 1 330 21.670 44.451 26.896 1.00 14.80 0.241 C ATOM 3089 O LYS 1 330 21.651 43.226 26.711 1.00 13.43 -0.271 OA ATOM 3090 N ILE 1 331 21.221 45.354 26.004 1.00 12.72 -0.346 N ATOM 3091 HN ILE 1 331 21.334 46.315 26.256 1.00 0.00 0.163 HD ATOM 3092 CA ILE 1 331 20.599 45.007 24.731 1.00 11.70 0.180 C ATOM 3093 CB ILE 1 331 20.156 46.304 23.958 1.00 16.12 0.013 C ATOM 3094 CG2 ILE 1 331 19.841 46.034 22.474 1.00 14.66 0.012 C ATOM 3095 CG1 ILE 1 331 18.938 46.876 24.727 1.00 15.32 0.002 C ATOM 3096 CD1 ILE 1 331 18.386 48.153 24.092 1.00 0.00 0.005 C ATOM 3097 C ILE 1 331 21.582 44.196 23.908 1.00 15.81 0.241 C ATOM 3098 O ILE 1 331 21.175 43.131 23.430 1.00 18.27 -0.271 OA ATOM 3099 N ILE 1 332 22.853 44.613 23.803 1.00 19.19 -0.346 N ATOM 3100 HN ILE 1 332 23.099 45.472 24.253 1.00 0.00 0.163 HD ATOM 3101 CA ILE 1 332 23.871 43.860 23.062 1.00 15.00 0.180 C ATOM 3102 CB ILE 1 332 25.191 44.716 22.982 1.00 17.35 0.013 C ATOM 3103 CG2 ILE 1 332 26.389 43.867 22.582 1.00 15.21 0.012 C ATOM 3104 CG1 ILE 1 332 25.122 45.711 21.808 1.00 21.81 0.002 C ATOM 3105 CD1 ILE 1 332 26.382 46.568 21.686 1.00 0.00 0.005 C ATOM 3106 C ILE 1 332 24.120 42.481 23.691 1.00 17.43 0.241 C ATOM 3107 O ILE 1 332 24.158 41.496 22.944 1.00 20.08 -0.271 OA ATOM 3108 N SER 1 333 24.200 42.335 25.011 1.00 19.70 -0.344 N ATOM 3109 HN SER 1 333 24.094 43.158 25.569 1.00 0.00 0.163 HD ATOM 3110 CA SER 1 333 24.433 41.036 25.662 1.00 18.16 0.200 C ATOM 3111 CB SER 1 333 24.435 41.212 27.185 1.00 17.70 0.199 C ATOM 3112 OG SER 1 333 24.790 40.020 27.853 1.00 13.89 -0.398 OA ATOM 3113 HG SER 1 333 24.768 40.211 28.781 1.00 0.00 0.209 HD ATOM 3114 C SER 1 333 23.359 40.031 25.273 1.00 19.64 0.243 C ATOM 3115 O SER 1 333 23.645 38.907 24.854 1.00 23.84 -0.271 OA ATOM 3116 N TYR 1 334 22.116 40.477 25.375 1.00 22.67 -0.346 N ATOM 3117 HN TYR 1 334 21.996 41.422 25.678 1.00 0.00 0.163 HD ATOM 3118 CA TYR 1 334 20.952 39.663 25.070 1.00 19.59 0.180 C ATOM 3119 CB TYR 1 334 19.736 40.458 25.516 1.00 21.42 0.073 C ATOM 3120 CG TYR 1 334 19.492 40.283 27.000 1.00 18.92 -0.056 A ATOM 3121 CD1 TYR 1 334 20.270 40.888 28.000 1.00 17.55 0.010 A ATOM 3122 CE1 TYR 1 334 20.057 40.586 29.347 1.00 21.08 0.037 A ATOM 3123 CD2 TYR 1 334 18.497 39.389 27.390 1.00 21.65 0.010 A ATOM 3124 CE2 TYR 1 334 18.271 39.084 28.719 1.00 21.97 0.037 A ATOM 3125 CZ TYR 1 334 19.049 39.680 29.705 1.00 20.89 0.065 A ATOM 3126 OH TYR 1 334 18.816 39.312 31.021 1.00 16.32 -0.361 OA ATOM 3127 HH TYR 1 334 18.097 38.695 31.054 1.00 0.00 0.217 HD ATOM 3128 C TYR 1 334 20.916 39.301 23.591 1.00 21.02 0.241 C ATOM 3129 O TYR 1 334 20.623 38.151 23.272 1.00 23.70 -0.271 OA ATOM 3130 N ALA 1 335 21.263 40.217 22.685 1.00 21.10 -0.346 N ATOM 3131 HN ALA 1 335 21.468 41.132 23.033 1.00 0.00 0.163 HD ATOM 3132 CA ALA 1 335 21.354 39.948 21.248 1.00 18.21 0.172 C ATOM 3133 CB ALA 1 335 21.737 41.243 20.547 1.00 17.34 0.042 C ATOM 3134 C ALA 1 335 22.390 38.839 20.982 1.00 20.51 0.240 C ATOM 3135 O ALA 1 335 22.084 37.889 20.238 1.00 20.80 -0.271 OA ATOM 3136 N GLN 1 336 23.562 38.933 21.643 1.00 18.02 -0.346 N ATOM 3137 HN GLN 1 336 23.662 39.743 22.221 1.00 0.00 0.163 HD ATOM 3138 CA GLN 1 336 24.649 37.957 21.565 1.00 13.74 0.177 C ATOM 3139 CB GLN 1 336 25.892 38.401 22.339 1.00 13.37 0.044 C ATOM 3140 CG GLN 1 336 26.548 39.615 21.701 1.00 18.43 0.105 C ATOM 3141 CD GLN 1 336 27.845 40.059 22.338 1.00 18.31 0.215 C ATOM 3142 OE1 GLN 1 336 28.041 39.969 23.551 1.00 20.64 -0.274 OA ATOM 3143 NE2 GLN 1 336 28.806 40.453 21.526 1.00 19.83 -0.370 N ATOM 3144 1HE2 GLN 1 336 29.681 40.755 21.904 1.00 0.00 0.159 HD ATOM 3145 2HE2 GLN 1 336 28.653 40.447 20.538 1.00 0.00 0.159 HD ATOM 3146 C GLN 1 336 24.251 36.605 22.107 1.00 14.97 0.240 C ATOM 3147 O GLN 1 336 24.550 35.612 21.440 1.00 15.12 -0.271 OA ATOM 3148 N GLY 1 337 23.556 36.558 23.249 1.00 15.41 -0.351 N ATOM 3149 HN GLY 1 337 23.377 37.424 23.716 1.00 0.00 0.163 HD ATOM 3150 CA GLY 1 337 23.062 35.308 23.822 1.00 13.84 0.225 C ATOM 3151 C GLY 1 337 22.055 34.636 22.901 1.00 19.61 0.236 C ATOM 3152 O GLY 1 337 22.083 33.415 22.665 1.00 24.31 -0.272 OA ATOM 3153 N PHE 1 338 21.166 35.434 22.324 1.00 17.43 -0.346 N ATOM 3154 HN PHE 1 338 21.151 36.407 22.555 1.00 0.00 0.163 HD ATOM 3155 CA PHE 1 338 20.216 34.906 21.360 1.00 18.79 0.180 C ATOM 3156 CB PHE 1 338 19.076 35.918 21.136 1.00 17.29 0.073 C ATOM 3157 CG PHE 1 338 17.974 35.648 22.121 1.00 18.88 -0.056 A ATOM 3158 CD1 PHE 1 338 16.962 34.726 21.824 1.00 18.79 0.007 A ATOM 3159 CD2 PHE 1 338 17.944 36.290 23.364 1.00 18.07 0.007 A ATOM 3160 CE1 PHE 1 338 15.944 34.443 22.736 1.00 17.76 0.001 A ATOM 3161 CE2 PHE 1 338 16.932 36.020 24.286 1.00 18.99 0.001 A ATOM 3162 CZ PHE 1 338 15.930 35.091 23.969 1.00 18.15 0.000 A ATOM 3163 C PHE 1 338 20.905 34.546 20.042 1.00 17.23 0.241 C ATOM 3164 O PHE 1 338 20.412 33.684 19.324 1.00 16.71 -0.271 OA ATOM 3165 N MET 1 339 22.029 35.105 19.634 1.00 18.74 -0.346 N ATOM 3166 HN MET 1 339 22.353 35.900 20.148 1.00 0.00 0.163 HD ATOM 3167 CA MET 1 339 22.799 34.616 18.486 1.00 20.87 0.177 C ATOM 3168 CB MET 1 339 23.981 35.520 18.187 1.00 22.38 0.045 C ATOM 3169 CG MET 1 339 23.584 36.916 17.780 1.00 22.86 0.076 C ATOM 3170 SD MET 1 339 25.063 37.892 17.463 1.00 22.25 -0.173 SA ATOM 3171 CE MET 1 339 25.560 37.138 15.919 1.00 16.06 0.089 C ATOM 3172 C MET 1 339 23.344 33.205 18.778 1.00 21.99 0.241 C ATOM 3173 O MET 1 339 23.267 32.335 17.896 1.00 19.97 -0.271 OA ATOM 3174 N LEU 1 340 23.821 32.950 20.020 1.00 21.97 -0.346 N ATOM 3175 HN LEU 1 340 23.819 33.693 20.689 1.00 0.00 0.163 HD ATOM 3176 CA LEU 1 340 24.343 31.635 20.437 1.00 20.25 0.177 C ATOM 3177 CB LEU 1 340 24.836 31.594 21.896 1.00 17.62 0.038 C ATOM 3178 CG LEU 1 340 26.184 30.885 22.260 1.00 20.24 -0.020 C ATOM 3179 CD1 LEU 1 340 26.108 30.559 23.739 1.00 16.81 0.009 C ATOM 3180 CD2 LEU 1 340 26.425 29.556 21.559 1.00 13.44 0.009 C ATOM 3181 C LEU 1 340 23.244 30.588 20.331 1.00 21.18 0.241 C ATOM 3182 O LEU 1 340 23.463 29.536 19.737 1.00 26.14 -0.271 OA ATOM 3183 N LEU 1 341 22.057 30.828 20.863 1.00 25.21 -0.346 N ATOM 3184 HN LEU 1 341 21.917 31.678 21.370 1.00 0.00 0.163 HD ATOM 3185 CA LEU 1 341 20.947 29.891 20.733 1.00 25.45 0.177 C ATOM 3186 CB LEU 1 341 19.728 30.514 21.462 1.00 21.92 0.038 C ATOM 3187 CG LEU 1 341 19.390 30.120 22.932 1.00 20.99 -0.020 C ATOM 3188 CD1 LEU 1 341 20.590 29.501 23.632 1.00 21.61 0.009 C ATOM 3189 CD2 LEU 1 341 18.881 31.360 23.665 1.00 17.86 0.009 C ATOM 3190 C LEU 1 341 20.658 29.582 19.262 1.00 28.42 0.241 C ATOM 3191 O LEU 1 341 20.575 28.399 18.904 1.00 30.14 -0.271 OA ATOM 3192 N ARG 1 342 20.638 30.609 18.398 1.00 28.78 -0.346 N ATOM 3193 HN ARG 1 342 20.827 31.517 18.772 1.00 0.00 0.163 HD ATOM 3194 CA ARG 1 342 20.356 30.453 16.961 1.00 32.08 0.176 C ATOM 3195 CB ARG 1 342 20.402 31.837 16.272 1.00 33.83 0.036 C ATOM 3196 CG ARG 1 342 19.625 31.910 14.965 1.00 42.45 0.023 C ATOM 3197 CD ARG 1 342 19.394 33.314 14.383 1.00 47.18 0.138 C ATOM 3198 NE ARG 1 342 18.561 33.254 13.167 1.00 56.34 -0.227 N ATOM 3199 HE ARG 1 342 18.997 33.211 12.268 1.00 0.00 0.177 HD ATOM 3200 CZ ARG 1 342 17.213 33.249 13.097 1.00 59.15 0.665 C ATOM 3201 NH1 ARG 1 342 16.423 33.310 14.177 1.00 57.48 -0.235 N ATOM 3202 1HH1 ARG 1 342 15.429 33.303 14.070 1.00 0.00 0.174 HD ATOM 3203 2HH1 ARG 1 342 16.827 33.362 15.090 1.00 0.00 0.174 HD ATOM 3204 NH2 ARG 1 342 16.633 33.147 11.898 1.00 58.94 -0.235 N ATOM 3205 1HH2 ARG 1 342 15.636 33.141 11.824 1.00 0.00 0.174 HD ATOM 3206 2HH2 ARG 1 342 17.196 33.076 11.075 1.00 0.00 0.174 HD ATOM 3207 C ARG 1 342 21.365 29.497 16.318 1.00 29.55 0.241 C ATOM 3208 O ARG 1 342 21.008 28.587 15.564 1.00 31.06 -0.271 OA ATOM 3209 N GLN 1 343 22.628 29.677 16.657 1.00 30.05 -0.346 N ATOM 3210 HN GLN 1 343 22.853 30.436 17.268 1.00 0.00 0.163 HD ATOM 3211 CA GLN 1 343 23.682 28.809 16.168 1.00 32.85 0.177 C ATOM 3212 CB GLN 1 343 25.061 29.414 16.478 1.00 36.37 0.044 C ATOM 3213 CG GLN 1 343 25.606 30.382 15.439 1.00 40.96 0.105 C ATOM 3214 CD GLN 1 343 25.922 29.707 14.116 1.00 41.94 0.215 C ATOM 3215 OE1 GLN 1 343 25.344 30.046 13.076 1.00 45.16 -0.274 OA ATOM 3216 NE2 GLN 1 343 26.835 28.749 14.139 1.00 40.73 -0.370 N ATOM 3217 1HE2 GLN 1 343 27.077 28.275 13.292 1.00 0.00 0.159 HD ATOM 3218 2HE2 GLN 1 343 27.276 28.506 15.003 1.00 0.00 0.159 HD ATOM 3219 C GLN 1 343 23.612 27.396 16.745 1.00 29.81 0.241 C ATOM 3220 O GLN 1 343 23.813 26.452 15.978 1.00 32.16 -0.271 OA ATOM 3221 N ALA 1 344 23.319 27.174 18.016 1.00 25.24 -0.346 N ATOM 3222 HN ALA 1 344 23.148 27.954 18.618 1.00 0.00 0.163 HD ATOM 3223 CA ALA 1 344 23.243 25.814 18.549 1.00 21.84 0.172 C ATOM 3224 CB ALA 1 344 23.066 25.876 20.042 1.00 21.76 0.042 C ATOM 3225 C ALA 1 344 22.081 25.058 17.916 1.00 20.81 0.240 C ATOM 3226 O ALA 1 344 22.201 23.860 17.646 1.00 22.42 -0.271 OA ATOM 3227 N ALA 1 345 20.988 25.757 17.631 1.00 20.14 -0.346 N ATOM 3228 HN ALA 1 345 20.961 26.716 17.912 1.00 0.00 0.163 HD ATOM 3229 CA ALA 1 345 19.851 25.175 16.934 1.00 21.93 0.172 C ATOM 3230 CB ALA 1 345 18.781 26.234 16.768 1.00 19.41 0.042 C ATOM 3231 C ALA 1 345 20.357 24.681 15.577 1.00 24.03 0.240 C ATOM 3232 O ALA 1 345 20.119 23.510 15.285 1.00 24.64 -0.271 OA ATOM 3233 N THR 1 346 21.134 25.475 14.832 1.00 21.79 -0.344 N ATOM 3234 HN THR 1 346 21.332 26.387 15.191 1.00 0.00 0.163 HD ATOM 3235 CA THR 1 346 21.689 25.066 13.546 1.00 27.81 0.205 C ATOM 3236 CB THR 1 346 22.409 26.271 12.861 1.00 32.40 0.146 C ATOM 3237 OG1 THR 1 346 21.501 27.393 12.789 1.00 37.76 -0.393 OA ATOM 3238 HG1 THR 1 346 21.974 28.099 12.369 1.00 0.00 0.210 HD ATOM 3239 CG2 THR 1 346 22.811 25.943 11.429 1.00 34.22 0.042 C ATOM 3240 C THR 1 346 22.666 23.901 13.707 1.00 29.96 0.243 C ATOM 3241 O THR 1 346 22.606 22.945 12.941 1.00 34.72 -0.271 OA ATOM 3242 N GLU 1 347 23.516 23.912 14.722 1.00 33.28 -0.346 N ATOM 3243 HN GLU 1 347 23.475 24.684 15.356 1.00 0.00 0.163 HD ATOM 3244 CA GLU 1 347 24.493 22.848 14.937 1.00 33.38 0.177 C ATOM 3245 CB GLU 1 347 25.523 23.226 16.013 1.00 38.18 0.045 C ATOM 3246 CG GLU 1 347 26.556 24.275 15.629 1.00 45.99 0.116 C ATOM 3247 CD GLU 1 347 27.394 23.951 14.395 1.00 51.25 0.172 C ATOM 3248 OE1 GLU 1 347 27.902 22.809 14.287 1.00 52.92 -0.648 OA ATOM 3249 OE2 GLU 1 347 27.552 24.853 13.535 1.00 52.95 -0.648 OA ATOM 3250 C GLU 1 347 23.943 21.490 15.340 1.00 32.10 0.241 C ATOM 3251 O GLU 1 347 24.518 20.462 14.973 1.00 33.44 -0.271 OA ATOM 3252 N PHE 1 348 22.893 21.491 16.137 1.00 31.13 -0.346 N ATOM 3253 HN PHE 1 348 22.463 22.359 16.385 1.00 0.00 0.163 HD ATOM 3254 CA PHE 1 348 22.355 20.242 16.658 1.00 29.41 0.180 C ATOM 3255 CB PHE 1 348 22.327 20.300 18.197 1.00 28.26 0.073 C ATOM 3256 CG PHE 1 348 23.616 20.651 18.896 1.00 28.28 -0.056 A ATOM 3257 CD1 PHE 1 348 24.772 19.875 18.736 1.00 30.38 0.007 A ATOM 3258 CD2 PHE 1 348 23.687 21.790 19.706 1.00 28.92 0.007 A ATOM 3259 CE1 PHE 1 348 25.966 20.224 19.376 1.00 29.92 0.001 A ATOM 3260 CE2 PHE 1 348 24.878 22.143 20.348 1.00 32.21 0.001 A ATOM 3261 CZ PHE 1 348 26.019 21.359 20.178 1.00 30.10 0.000 A ATOM 3262 C PHE 1 348 20.962 19.976 16.121 1.00 30.64 0.241 C ATOM 3263 O PHE 1 348 20.312 19.038 16.574 1.00 34.51 -0.271 OA ATOM 3264 N GLY 1 349 20.461 20.782 15.184 1.00 29.85 -0.351 N ATOM 3265 HN GLY 1 349 21.010 21.569 14.902 1.00 0.00 0.163 HD ATOM 3266 CA GLY 1 349 19.161 20.551 14.573 1.00 26.50 0.225 C ATOM 3267 C GLY 1 349 17.998 20.632 15.543 1.00 30.36 0.236 C ATOM 3268 O GLY 1 349 17.110 19.775 15.551 1.00 33.25 -0.272 OA ATOM 3269 N TRP 1 350 17.980 21.664 16.376 1.00 30.42 -0.346 N ATOM 3270 HN TRP 1 350 18.746 22.306 16.347 1.00 0.00 0.163 HD ATOM 3271 CA TRP 1 350 16.888 21.881 17.318 1.00 25.35 0.181 C ATOM 3272 CB TRP 1 350 17.350 22.485 18.632 1.00 21.24 0.075 C ATOM 3273 CG TRP 1 350 18.276 21.584 19.359 1.00 20.67 -0.028 A ATOM 3274 CD2 TRP 1 350 19.267 21.993 20.301 1.00 21.29 -0.002 A ATOM 3275 CE2 TRP 1 350 19.847 20.799 20.835 1.00 21.83 0.042 A ATOM 3276 CE3 TRP 1 350 19.711 23.260 20.754 1.00 21.10 0.014 C ATOM 3277 CD1 TRP 1 350 18.287 20.211 19.336 1.00 22.80 0.096 A ATOM 3278 NE1 TRP 1 350 19.227 19.744 20.216 1.00 21.27 -0.365 N ATOM 3279 HE1 TRP 1 350 19.404 18.791 20.357 1.00 0.00 0.165 HD ATOM 3280 CZ2 TRP 1 350 20.864 20.862 21.811 1.00 23.83 0.030 A ATOM 3281 CZ3 TRP 1 350 20.716 23.313 21.712 1.00 18.47 0.001 A ATOM 3282 CH2 TRP 1 350 21.270 22.123 22.231 1.00 22.55 0.002 A ATOM 3283 C TRP 1 350 15.978 22.885 16.680 1.00 27.75 0.241 C ATOM 3284 O TRP 1 350 16.468 23.778 15.992 1.00 32.31 -0.271 OA ATOM 3285 N THR 1 351 14.683 22.759 16.893 1.00 29.18 -0.344 N ATOM 3286 HN THR 1 351 14.309 21.960 17.365 1.00 0.00 0.163 HD ATOM 3287 CA THR 1 351 13.792 23.805 16.430 1.00 29.92 0.205 C ATOM 3288 CB THR 1 351 12.558 23.180 15.755 1.00 33.13 0.146 C ATOM 3289 OG1 THR 1 351 12.970 22.019 15.009 1.00 37.12 -0.393 OA ATOM 3290 HG1 THR 1 351 12.189 21.661 14.609 1.00 0.00 0.210 HD ATOM 3291 CG2 THR 1 351 11.930 24.165 14.761 1.00 31.68 0.042 C ATOM 3292 C THR 1 351 13.454 24.510 17.744 1.00 28.67 0.243 C ATOM 3293 O THR 1 351 12.817 23.929 18.622 1.00 30.89 -0.271 OA ATOM 3294 N LEU 1 352 13.982 25.702 17.918 1.00 24.76 -0.346 N ATOM 3295 HN LEU 1 352 14.532 26.101 17.184 1.00 0.00 0.163 HD ATOM 3296 CA LEU 1 352 13.788 26.455 19.147 1.00 23.67 0.177 C ATOM 3297 CB LEU 1 352 15.112 27.074 19.643 1.00 22.74 0.038 C ATOM 3298 CG LEU 1 352 16.294 26.140 19.968 1.00 24.35 -0.020 C ATOM 3299 CD1 LEU 1 352 17.404 26.945 20.623 1.00 20.35 0.009 C ATOM 3300 CD2 LEU 1 352 15.850 25.036 20.922 1.00 21.74 0.009 C ATOM 3301 C LEU 1 352 12.789 27.565 18.892 1.00 24.68 0.241 C ATOM 3302 O LEU 1 352 12.668 28.095 17.782 1.00 26.25 -0.271 OA ATOM 3303 N ASN 1 353 12.075 27.916 19.940 1.00 24.87 -0.346 N ATOM 3304 HN ASN 1 353 12.208 27.420 20.798 1.00 0.00 0.163 HD ATOM 3305 CA ASN 1 353 11.112 28.994 19.874 1.00 24.17 0.185 C ATOM 3306 CB ASN 1 353 9.735 28.510 20.310 1.00 27.11 0.137 C ATOM 3307 CG ASN 1 353 8.657 29.576 20.167 1.00 29.67 0.217 C ATOM 3308 OD1 ASN 1 353 8.850 30.778 20.393 1.00 27.36 -0.274 OA ATOM 3309 ND2 ASN 1 353 7.473 29.104 19.831 1.00 33.86 -0.370 N ATOM 3310 1HD2 ASN 1 353 6.704 29.732 19.715 1.00 0.00 0.159 HD ATOM 3311 2HD2 ASN 1 353 7.352 28.121 19.695 1.00 0.00 0.159 HD ATOM 3312 C ASN 1 353 11.646 30.035 20.827 1.00 20.10 0.241 C ATOM 3313 O ASN 1 353 11.480 29.998 22.038 1.00 19.28 -0.271 OA ATOM 3314 N TYR 1 354 12.262 31.014 20.226 1.00 21.13 -0.346 N ATOM 3315 HN TYR 1 354 12.251 31.039 19.226 1.00 0.00 0.163 HD ATOM 3316 CA TYR 1 354 12.952 32.050 20.964 1.00 21.98 0.180 C ATOM 3317 CB TYR 1 354 13.713 32.881 19.933 1.00 21.12 0.073 C ATOM 3318 CG TYR 1 354 14.710 32.043 19.130 1.00 22.66 -0.056 A ATOM 3319 CD1 TYR 1 354 15.760 31.325 19.748 1.00 24.95 0.010 A ATOM 3320 CE1 TYR 1 354 16.613 30.491 19.009 1.00 26.56 0.037 A ATOM 3321 CD2 TYR 1 354 14.554 31.892 17.747 1.00 22.99 0.010 A ATOM 3322 CE2 TYR 1 354 15.388 31.062 17.002 1.00 22.93 0.037 A ATOM 3323 CZ TYR 1 354 16.413 30.364 17.635 1.00 24.26 0.065 A ATOM 3324 OH TYR 1 354 17.204 29.501 16.909 1.00 28.95 -0.361 OA ATOM 3325 HH TYR 1 354 16.946 29.528 15.997 1.00 0.00 0.217 HD ATOM 3326 C TYR 1 354 12.012 32.874 21.834 1.00 24.12 0.241 C ATOM 3327 O TYR 1 354 12.354 33.168 22.981 1.00 24.68 -0.271 OA ATOM 3328 N GLY 1 355 10.805 33.150 21.346 1.00 24.14 -0.351 N ATOM 3329 HN GLY 1 355 10.581 32.870 20.413 1.00 0.00 0.163 HD ATOM 3330 CA GLY 1 355 9.816 33.849 22.147 1.00 21.82 0.225 C ATOM 3331 C GLY 1 355 9.374 32.950 23.299 1.00 25.62 0.235 C ATOM 3332 O GLY 1 355 9.016 33.415 24.383 1.00 27.43 -0.272 OA ATOM 3333 N GLY 1 356 9.420 31.635 23.066 1.00 27.74 -0.351 N ATOM 3334 HN GLY 1 356 9.672 31.338 22.145 1.00 0.00 0.163 HD ATOM 3335 CA GLY 1 356 9.121 30.645 24.088 1.00 24.47 0.225 C ATOM 3336 C GLY 1 356 10.141 30.696 25.206 1.00 25.27 0.236 C ATOM 3337 O GLY 1 356 9.788 30.716 26.391 1.00 23.55 -0.272 OA ATOM 3338 N ILE 1 357 11.401 30.747 24.796 1.00 21.81 -0.346 N ATOM 3339 HN ILE 1 357 11.551 30.689 23.809 1.00 0.00 0.163 HD ATOM 3340 CA ILE 1 357 12.543 30.880 25.697 1.00 20.62 0.180 C ATOM 3341 CB ILE 1 357 13.857 30.759 24.891 1.00 20.00 0.013 C ATOM 3342 CG2 ILE 1 357 15.072 31.101 25.752 1.00 20.77 0.012 C ATOM 3343 CG1 ILE 1 357 13.963 29.315 24.385 1.00 13.48 0.002 C ATOM 3344 CD1 ILE 1 357 15.231 29.068 23.567 1.00 0.00 0.005 C ATOM 3345 C ILE 1 357 12.488 32.215 26.436 1.00 22.24 0.241 C ATOM 3346 O ILE 1 357 12.709 32.232 27.644 1.00 22.08 -0.271 OA ATOM 3347 N ALA 1 358 12.124 33.299 25.763 1.00 21.70 -0.346 N ATOM 3348 HN ALA 1 358 11.946 33.209 24.783 1.00 0.00 0.163 HD ATOM 3349 CA ALA 1 358 11.980 34.592 26.406 1.00 25.05 0.172 C ATOM 3350 CB ALA 1 358 11.658 35.625 25.349 1.00 26.58 0.042 C ATOM 3351 C ALA 1 358 10.870 34.535 27.471 1.00 28.89 0.240 C ATOM 3352 O ALA 1 358 11.058 34.991 28.605 1.00 27.61 -0.271 OA ATOM 3353 N LEU 1 359 9.736 33.928 27.123 1.00 28.56 -0.346 N ATOM 3354 HN LEU 1 359 9.647 33.570 26.194 1.00 0.00 0.163 HD ATOM 3355 CA LEU 1 359 8.625 33.768 28.045 1.00 31.43 0.177 C ATOM 3356 CB LEU 1 359 7.461 33.143 27.241 1.00 33.49 0.038 C ATOM 3357 CG LEU 1 359 6.019 33.005 27.786 1.00 32.79 -0.020 C ATOM 3358 CD1 LEU 1 359 5.913 31.723 28.573 1.00 35.89 0.009 C ATOM 3359 CD2 LEU 1 359 5.641 34.215 28.621 1.00 33.21 0.009 C ATOM 3360 C LEU 1 359 9.080 32.910 29.245 1.00 33.41 0.241 C ATOM 3361 O LEU 1 359 8.736 33.227 30.390 1.00 38.77 -0.271 OA ATOM 3362 N MET 1 360 9.907 31.895 29.031 1.00 27.20 -0.346 N ATOM 3363 HN MET 1 360 10.168 31.672 28.092 1.00 0.00 0.163 HD ATOM 3364 CA MET 1 360 10.432 31.112 30.128 1.00 24.72 0.177 C ATOM 3365 CB MET 1 360 11.119 29.873 29.580 1.00 23.63 0.045 C ATOM 3366 CG MET 1 360 10.258 28.662 29.292 1.00 22.83 0.076 C ATOM 3367 SD MET 1 360 11.223 27.297 28.615 1.00 25.33 -0.173 SA ATOM 3368 CE MET 1 360 10.693 27.290 26.906 1.00 27.71 0.089 C ATOM 3369 C MET 1 360 11.417 31.906 30.997 1.00 26.21 0.241 C ATOM 3370 O MET 1 360 11.602 31.556 32.155 1.00 28.74 -0.271 OA ATOM 3371 N TRP 1 361 12.053 32.960 30.517 1.00 24.19 -0.346 N ATOM 3372 HN TRP 1 361 11.896 33.193 29.557 1.00 0.00 0.163 HD ATOM 3373 CA TRP 1 361 12.956 33.776 31.323 1.00 23.74 0.181 C ATOM 3374 CB TRP 1 361 14.146 34.166 30.410 1.00 21.61 0.075 C ATOM 3375 CG TRP 1 361 15.058 33.029 30.040 1.00 24.39 -0.028 A ATOM 3376 CD2 TRP 1 361 16.110 33.025 29.058 1.00 22.32 -0.002 A ATOM 3377 CE2 TRP 1 361 16.761 31.752 29.135 1.00 21.64 0.042 A ATOM 3378 CE3 TRP 1 361 16.586 33.955 28.109 1.00 18.99 0.014 C ATOM 3379 CD1 TRP 1 361 15.109 31.805 30.649 1.00 22.55 0.096 A ATOM 3380 NE1 TRP 1 361 16.122 31.045 30.118 1.00 22.95 -0.365 N ATOM 3381 HE1 TRP 1 361 16.329 30.136 30.421 1.00 0.00 0.165 HD ATOM 3382 CZ2 TRP 1 361 17.851 31.399 28.314 1.00 19.86 0.030 A ATOM 3383 CZ3 TRP 1 361 17.660 33.605 27.285 1.00 20.97 0.001 A ATOM 3384 CH2 TRP 1 361 18.289 32.339 27.400 1.00 21.38 0.002 A ATOM 3385 C TRP 1 361 12.247 35.008 31.917 1.00 25.22 0.241 C ATOM 3386 O TRP 1 361 12.853 35.833 32.619 1.00 27.73 -0.271 OA ATOM 3387 N ARG 1 362 10.959 35.155 31.631 1.00 26.58 -0.346 N ATOM 3388 HN ARG 1 362 10.502 34.430 31.115 1.00 0.00 0.163 HD ATOM 3389 CA ARG 1 362 10.209 36.331 32.046 1.00 24.50 0.176 C ATOM 3390 CB ARG 1 362 8.924 36.366 31.231 1.00 22.09 0.036 C ATOM 3391 CG ARG 1 362 8.000 37.537 31.480 1.00 24.19 0.023 C ATOM 3392 CD ARG 1 362 8.606 38.870 31.134 1.00 27.94 0.138 C ATOM 3393 NE ARG 1 362 7.716 39.936 31.588 1.00 34.29 -0.227 N ATOM 3394 HE ARG 1 362 7.069 40.350 30.947 1.00 0.00 0.177 HD ATOM 3395 CZ ARG 1 362 7.669 40.444 32.827 1.00 36.71 0.665 C ATOM 3396 NH1 ARG 1 362 8.456 40.027 33.810 1.00 39.26 -0.235 N ATOM 3397 1HH1 ARG 1 362 8.382 40.439 34.718 1.00 0.00 0.174 HD ATOM 3398 2HH1 ARG 1 362 9.123 39.301 33.643 1.00 0.00 0.174 HD ATOM 3399 NH2 ARG 1 362 6.800 41.396 33.115 1.00 41.80 -0.235 N ATOM 3400 1HH2 ARG 1 362 6.763 41.777 34.039 1.00 0.00 0.174 HD ATOM 3401 2HH2 ARG 1 362 6.179 41.736 32.409 1.00 0.00 0.174 HD ATOM 3402 C ARG 1 362 9.941 36.303 33.556 1.00 25.42 0.240 C ATOM 3403 O ARG 1 362 9.852 37.382 34.156 1.00 23.30 -0.271 OA ATOM 3404 N GLY 1 363 9.842 35.121 34.174 1.00 21.84 -0.351 N ATOM 3405 HN GLY 1 363 9.955 34.287 33.634 1.00 0.00 0.163 HD ATOM 3406 CA GLY 1 363 9.578 35.029 35.588 1.00 22.02 0.225 C ATOM 3407 C GLY 1 363 10.259 33.821 36.166 1.00 24.74 0.235 C ATOM 3408 O GLY 1 363 10.769 32.991 35.419 1.00 27.29 -0.272 OA ATOM 3409 N GLY 1 364 10.279 33.686 37.480 1.00 24.68 -0.351 N ATOM 3410 HN GLY 1 364 9.861 34.404 38.036 1.00 0.00 0.163 HD ATOM 3411 CA GLY 1 364 10.887 32.532 38.126 1.00 20.20 0.225 C ATOM 3412 C GLY 1 364 12.393 32.663 38.200 1.00 21.92 0.236 C ATOM 3413 O GLY 1 364 12.972 32.684 39.283 1.00 21.24 -0.272 OA ATOM 3414 N CYS 1 365 13.029 32.774 37.050 1.00 22.74 -0.346 N ATOM 3415 HN CYS 1 365 12.478 32.800 36.216 1.00 0.00 0.163 HD ATOM 3416 CA CYS 1 365 14.469 32.857 36.963 1.00 26.50 0.185 C ATOM 3417 CB CYS 1 365 14.853 32.551 35.512 1.00 21.23 0.105 C ATOM 3418 SG CYS 1 365 14.511 33.829 34.287 1.00 27.15 -0.180 SA ATOM 3419 HG CYS 1 365 14.903 33.407 33.083 1.00 0.00 0.101 HD ATOM 3420 C CYS 1 365 15.050 34.199 37.435 1.00 29.19 0.241 C ATOM 3421 O CYS 1 365 14.396 35.241 37.509 1.00 33.30 -0.271 OA ATOM 3422 N ILE 1 366 16.335 34.143 37.749 1.00 29.47 -0.346 N ATOM 3423 HN ILE 1 366 16.744 33.236 37.645 1.00 0.00 0.163 HD ATOM 3424 CA ILE 1 366 17.156 35.262 38.215 1.00 28.88 0.180 C ATOM 3425 CB ILE 1 366 18.622 34.781 38.374 1.00 25.85 0.013 C ATOM 3426 CG2 ILE 1 366 19.437 35.864 39.038 1.00 21.66 0.012 C ATOM 3427 CG1 ILE 1 366 18.695 33.490 39.231 1.00 25.76 0.002 C ATOM 3428 CD1 ILE 1 366 20.126 32.982 39.412 1.00 0.00 0.005 C ATOM 3429 C ILE 1 366 17.074 36.444 37.238 1.00 28.60 0.241 C ATOM 3430 O ILE 1 366 17.356 37.596 37.573 1.00 30.83 -0.271 OA ATOM 3431 N ILE 1 367 17.036 36.194 35.923 1.00 27.76 -0.346 N ATOM 3432 HN ILE 1 367 16.914 35.273 35.554 1.00 0.00 0.163 HD ATOM 3433 CA ILE 1 367 17.182 37.338 35.005 1.00 25.92 0.180 C ATOM 3434 CB ILE 1 367 17.891 36.970 33.653 1.00 25.32 0.013 C ATOM 3435 CG2 ILE 1 367 19.290 36.528 34.003 1.00 27.42 0.012 C ATOM 3436 CG1 ILE 1 367 17.209 35.871 32.870 1.00 23.11 0.002 C ATOM 3437 CD1 ILE 1 367 17.930 35.544 31.562 1.00 0.00 0.005 C ATOM 3438 C ILE 1 367 15.883 38.049 34.653 1.00 25.43 0.241 C ATOM 3439 O ILE 1 367 15.932 38.945 33.796 1.00 28.27 -0.271 OA ATOM 3440 N ARG 1 368 14.812 37.636 35.337 1.00 20.06 -0.346 N ATOM 3441 HN ARG 1 368 14.957 36.957 36.057 1.00 0.00 0.163 HD ATOM 3442 CA ARG 1 368 13.488 38.127 35.075 1.00 19.27 0.176 C ATOM 3443 CB ARG 1 368 12.548 37.482 36.105 1.00 19.74 0.036 C ATOM 3444 CG ARG 1 368 12.765 37.789 37.573 1.00 21.95 0.023 C ATOM 3445 CD ARG 1 368 11.732 37.062 38.396 1.00 22.95 0.138 C ATOM 3446 NE ARG 1 368 11.787 37.365 39.830 1.00 23.79 -0.227 N ATOM 3447 HE ARG 1 368 11.236 38.113 40.201 1.00 0.00 0.177 HD ATOM 3448 CZ ARG 1 368 12.527 36.722 40.739 1.00 28.84 0.665 C ATOM 3449 NH1 ARG 1 368 13.330 35.696 40.413 1.00 27.24 -0.235 N ATOM 3450 1HH1 ARG 1 368 13.869 35.239 41.120 1.00 0.00 0.174 HD ATOM 3451 2HH1 ARG 1 368 13.389 35.389 39.463 1.00 0.00 0.174 HD ATOM 3452 NH2 ARG 1 368 12.403 37.082 42.015 1.00 24.06 -0.235 N ATOM 3453 1HH2 ARG 1 368 12.942 36.621 42.719 1.00 0.00 0.174 HD ATOM 3454 2HH2 ARG 1 368 11.770 37.814 42.269 1.00 0.00 0.174 HD ATOM 3455 C ARG 1 368 13.451 39.660 35.126 1.00 19.42 0.241 C ATOM 3456 O ARG 1 368 14.110 40.305 35.956 1.00 16.37 -0.271 OA ATOM 3457 N SER 1 369 12.714 40.202 34.152 1.00 17.13 -0.344 N ATOM 3458 HN SER 1 369 12.283 39.547 33.531 1.00 0.00 0.163 HD ATOM 3459 CA SER 1 369 12.512 41.625 33.953 1.00 21.94 0.200 C ATOM 3460 CB SER 1 369 13.797 42.371 33.501 1.00 20.20 0.199 C ATOM 3461 OG SER 1 369 14.303 41.867 32.270 1.00 33.91 -0.398 OA ATOM 3462 HG SER 1 369 15.080 42.372 32.068 1.00 0.00 0.209 HD ATOM 3463 C SER 1 369 11.483 41.793 32.847 1.00 22.80 0.243 C ATOM 3464 O SER 1 369 11.302 40.924 31.991 1.00 21.50 -0.271 OA ATOM 3465 N VAL 1 370 10.903 42.988 32.846 1.00 26.08 -0.346 N ATOM 3466 HN VAL 1 370 11.124 43.615 33.592 1.00 0.00 0.163 HD ATOM 3467 CA VAL 1 370 9.965 43.442 31.825 1.00 27.52 0.180 C ATOM 3468 CB VAL 1 370 9.616 44.907 32.171 1.00 29.31 0.009 C ATOM 3469 CG1 VAL 1 370 8.693 45.567 31.159 1.00 32.04 0.012 C ATOM 3470 CG2 VAL 1 370 8.879 44.872 33.491 1.00 30.20 0.012 C ATOM 3471 C VAL 1 370 10.609 43.295 30.429 1.00 27.91 0.241 C ATOM 3472 O VAL 1 370 9.943 42.926 29.450 1.00 30.11 -0.271 OA ATOM 3473 N PHE 1 371 11.924 43.504 30.395 1.00 26.44 -0.346 N ATOM 3474 HN PHE 1 371 12.323 43.735 31.282 1.00 0.00 0.163 HD ATOM 3475 CA PHE 1 371 12.779 43.423 29.214 1.00 27.60 0.180 C ATOM 3476 CB PHE 1 371 14.228 43.593 29.737 1.00 29.12 0.073 C ATOM 3477 CG PHE 1 371 15.288 43.823 28.704 1.00 30.51 -0.056 A ATOM 3478 CD1 PHE 1 371 15.365 45.052 28.022 1.00 30.89 0.007 A ATOM 3479 CD2 PHE 1 371 16.144 42.774 28.329 1.00 29.73 0.007 A ATOM 3480 CE1 PHE 1 371 16.282 45.214 26.979 1.00 32.31 0.001 A ATOM 3481 CE2 PHE 1 371 17.055 42.950 27.287 1.00 26.64 0.001 A ATOM 3482 CZ PHE 1 371 17.124 44.164 26.612 1.00 29.36 0.000 A ATOM 3483 C PHE 1 371 12.576 42.128 28.402 1.00 26.03 0.241 C ATOM 3484 O PHE 1 371 12.466 42.192 27.171 1.00 23.34 -0.271 OA ATOM 3485 N LEU 1 372 12.476 40.967 29.053 1.00 24.88 -0.346 N ATOM 3486 HN LEU 1 372 12.565 40.963 30.049 1.00 0.00 0.163 HD ATOM 3487 CA LEU 1 372 12.241 39.701 28.359 1.00 24.36 0.177 C ATOM 3488 CB LEU 1 372 12.222 38.499 29.341 1.00 23.90 0.038 C ATOM 3489 CG LEU 1 372 13.476 37.699 29.742 1.00 22.55 -0.020 C ATOM 3490 CD1 LEU 1 372 14.156 37.172 28.492 1.00 22.01 0.009 C ATOM 3491 CD2 LEU 1 372 14.435 38.562 30.525 1.00 24.94 0.009 C ATOM 3492 C LEU 1 372 10.905 39.706 27.602 1.00 26.46 0.240 C ATOM 3493 O LEU 1 372 10.754 38.999 26.603 1.00 33.49 -0.271 OA ATOM 3494 N GLY 1 373 9.956 40.491 28.105 1.00 25.36 -0.351 N ATOM 3495 HN GLY 1 373 10.173 40.996 28.940 1.00 0.00 0.163 HD ATOM 3496 CA GLY 1 373 8.647 40.634 27.495 1.00 25.76 0.225 C ATOM 3497 C GLY 1 373 8.767 41.376 26.185 1.00 24.19 0.236 C ATOM 3498 O GLY 1 373 8.145 41.003 25.187 1.00 24.98 -0.272 OA ATOM 3499 N LYS 1 374 9.616 42.390 26.189 1.00 22.01 -0.346 N ATOM 3500 HN LYS 1 374 10.065 42.662 27.040 1.00 0.00 0.163 HD ATOM 3501 CA LYS 1 374 9.901 43.113 24.958 1.00 23.85 0.176 C ATOM 3502 CB LYS 1 374 10.770 44.323 25.267 1.00 24.64 0.035 C ATOM 3503 CG LYS 1 374 9.991 45.623 25.257 1.00 27.41 0.004 C ATOM 3504 CD LYS 1 374 8.895 45.797 26.297 1.00 33.52 0.027 C ATOM 3505 CE LYS 1 374 7.908 46.854 25.813 1.00 36.59 0.229 C ATOM 3506 NZ LYS 1 374 7.178 46.410 24.580 1.00 39.09 -0.079 N ATOM 3507 HZ1 LYS 1 374 6.516 47.155 24.282 1.00 0.00 0.274 HD ATOM 3508 HZ2 LYS 1 374 7.862 46.229 23.818 1.00 0.00 0.274 HD ATOM 3509 HZ3 LYS 1 374 6.649 45.538 24.785 1.00 0.00 0.274 HD ATOM 3510 C LYS 1 374 10.597 42.174 23.973 1.00 22.92 0.241 C ATOM 3511 O LYS 1 374 10.226 42.160 22.799 1.00 27.76 -0.271 OA ATOM 3512 N ILE 1 375 11.508 41.322 24.423 1.00 18.32 -0.346 N ATOM 3513 HN ILE 1 375 11.789 41.351 25.382 1.00 0.00 0.163 HD ATOM 3514 CA ILE 1 375 12.103 40.341 23.523 1.00 20.98 0.180 C ATOM 3515 CB ILE 1 375 13.262 39.650 24.248 1.00 17.29 0.013 C ATOM 3516 CG2 ILE 1 375 13.869 38.471 23.477 1.00 12.67 0.012 C ATOM 3517 CG1 ILE 1 375 14.279 40.758 24.445 1.00 16.42 0.002 C ATOM 3518 CD1 ILE 1 375 15.541 40.280 25.164 1.00 0.00 0.005 C ATOM 3519 C ILE 1 375 11.076 39.315 23.006 1.00 26.42 0.241 C ATOM 3520 O ILE 1 375 11.194 38.940 21.833 1.00 29.65 -0.271 OA ATOM 3521 N LYS 1 376 10.077 38.855 23.774 1.00 26.07 -0.346 N ATOM 3522 HN LYS 1 376 10.046 39.152 24.728 1.00 0.00 0.163 HD ATOM 3523 CA LYS 1 376 9.054 37.950 23.263 1.00 30.11 0.176 C ATOM 3524 CB LYS 1 376 8.080 37.534 24.386 1.00 34.72 0.035 C ATOM 3525 CG LYS 1 376 7.090 36.466 23.909 1.00 38.88 0.004 C ATOM 3526 CD LYS 1 376 6.034 36.108 24.937 1.00 40.91 0.027 C ATOM 3527 CE LYS 1 376 5.128 34.977 24.474 1.00 43.19 0.229 C ATOM 3528 NZ LYS 1 376 4.272 35.306 23.301 1.00 44.47 -0.079 N ATOM 3529 HZ1 LYS 1 376 3.689 34.481 23.055 1.00 0.00 0.274 HD ATOM 3530 HZ2 LYS 1 376 3.654 36.109 23.537 1.00 0.00 0.274 HD ATOM 3531 HZ3 LYS 1 376 4.875 35.559 22.492 1.00 0.00 0.274 HD ATOM 3532 C LYS 1 376 8.290 38.674 22.144 1.00 28.65 0.241 C ATOM 3533 O LYS 1 376 8.084 38.082 21.085 1.00 26.18 -0.271 OA ATOM 3534 N ASP 1 377 7.942 39.946 22.332 1.00 30.07 -0.346 N ATOM 3535 HN ASP 1 377 8.166 40.344 23.222 1.00 0.00 0.163 HD ATOM 3536 CA ASP 1 377 7.267 40.759 21.322 1.00 31.83 0.186 C ATOM 3537 CB ASP 1 377 7.097 42.207 21.800 1.00 34.83 0.147 C ATOM 3538 CG ASP 1 377 6.126 42.451 22.947 1.00 37.84 0.175 C ATOM 3539 OD1 ASP 1 377 5.426 41.512 23.397 1.00 37.95 -0.648 OA ATOM 3540 OD2 ASP 1 377 6.062 43.613 23.401 1.00 40.42 -0.648 OA ATOM 3541 C ASP 1 377 8.060 40.775 20.022 1.00 34.16 0.241 C ATOM 3542 O ASP 1 377 7.502 40.476 18.952 1.00 36.89 -0.271 OA ATOM 3543 N ALA 1 378 9.363 41.033 20.134 1.00 30.15 -0.346 N ATOM 3544 HN ALA 1 378 9.727 41.226 21.045 1.00 0.00 0.163 HD ATOM 3545 CA ALA 1 378 10.256 41.040 18.980 1.00 25.11 0.172 C ATOM 3546 CB ALA 1 378 11.671 41.276 19.481 1.00 16.94 0.042 C ATOM 3547 C ALA 1 378 10.174 39.734 18.178 1.00 26.62 0.240 C ATOM 3548 O ALA 1 378 10.159 39.739 16.942 1.00 28.97 -0.271 OA ATOM 3549 N PHE 1 379 10.067 38.609 18.868 1.00 28.26 -0.346 N ATOM 3550 HN PHE 1 379 10.007 38.641 19.866 1.00 0.00 0.163 HD ATOM 3551 CA PHE 1 379 10.037 37.336 18.188 1.00 29.24 0.180 C ATOM 3552 CB PHE 1 379 10.671 36.245 19.071 1.00 30.77 0.073 C ATOM 3553 CG PHE 1 379 12.193 36.233 19.056 1.00 29.87 -0.056 A ATOM 3554 CD1 PHE 1 379 12.873 36.026 17.829 1.00 28.59 0.007 A ATOM 3555 CD2 PHE 1 379 12.952 36.588 20.197 1.00 24.65 0.007 A ATOM 3556 CE1 PHE 1 379 14.259 36.183 17.752 1.00 26.61 0.001 A ATOM 3557 CE2 PHE 1 379 14.334 36.739 20.097 1.00 24.37 0.001 A ATOM 3558 CZ PHE 1 379 14.984 36.541 18.880 1.00 25.60 0.000 A ATOM 3559 C PHE 1 379 8.645 36.924 17.805 1.00 33.11 0.241 C ATOM 3560 O PHE 1 379 8.487 36.098 16.910 1.00 37.02 -0.271 OA ATOM 3561 N ASP 1 380 7.632 37.481 18.433 1.00 36.39 -0.345 N ATOM 3562 HN ASP 1 380 7.813 38.141 19.162 1.00 0.00 0.163 HD ATOM 3563 CA ASP 1 380 6.261 37.150 18.082 1.00 38.14 0.186 C ATOM 3564 CB ASP 1 380 5.299 37.662 19.156 1.00 40.98 0.147 C ATOM 3565 CG ASP 1 380 5.237 36.811 20.412 1.00 41.94 0.175 C ATOM 3566 OD1 ASP 1 380 5.717 35.651 20.425 1.00 43.96 -0.648 OA ATOM 3567 OD2 ASP 1 380 4.680 37.319 21.406 1.00 45.48 -0.648 OA ATOM 3568 C ASP 1 380 5.906 37.775 16.742 1.00 38.66 0.241 C ATOM 3569 O ASP 1 380 5.306 37.103 15.901 1.00 38.57 -0.271 OA ATOM 3570 N ARG 1 381 6.299 39.040 16.555 1.00 39.10 -0.346 N ATOM 3571 HN ARG 1 381 6.799 39.504 17.287 1.00 0.00 0.163 HD ATOM 3572 CA ARG 1 381 6.013 39.745 15.316 1.00 40.23 0.176 C ATOM 3573 CB ARG 1 381 6.105 41.265 15.536 1.00 39.49 0.036 C ATOM 3574 CG ARG 1 381 7.368 41.899 16.035 1.00 39.56 0.023 C ATOM 3575 CD ARG 1 381 7.046 43.364 16.242 1.00 43.84 0.138 C ATOM 3576 NE ARG 1 381 8.124 44.082 16.927 1.00 49.20 -0.227 N ATOM 3577 HE ARG 1 381 8.941 44.354 16.419 1.00 0.00 0.177 HD ATOM 3578 CZ ARG 1 381 8.142 44.433 18.218 1.00 49.87 0.665 C ATOM 3579 NH1 ARG 1 381 7.136 44.156 19.037 1.00 52.89 -0.235 N ATOM 3580 1HH1 ARG 1 381 7.182 44.433 19.997 1.00 0.00 0.174 HD ATOM 3581 2HH1 ARG 1 381 6.332 43.670 18.695 1.00 0.00 0.174 HD ATOM 3582 NH2 ARG 1 381 9.203 45.052 18.710 1.00 49.21 -0.235 N ATOM 3583 1HH2 ARG 1 381 9.225 45.318 19.674 1.00 0.00 0.174 HD ATOM 3584 2HH2 ARG 1 381 9.983 45.254 18.118 1.00 0.00 0.174 HD ATOM 3585 C ARG 1 381 6.932 39.307 14.177 1.00 40.75 0.241 C ATOM 3586 O ARG 1 381 6.577 39.505 13.003 1.00 41.49 -0.271 OA ATOM 3587 N ASN 1 382 8.105 38.753 14.471 1.00 39.82 -0.346 N ATOM 3588 HN ASN 1 382 8.433 38.752 15.416 1.00 0.00 0.163 HD ATOM 3589 CA ASN 1 382 8.911 38.150 13.427 1.00 42.05 0.185 C ATOM 3590 CB ASN 1 382 9.905 39.164 12.844 1.00 47.10 0.137 C ATOM 3591 CG ASN 1 382 10.780 38.599 11.726 1.00 50.92 0.217 C ATOM 3592 OD1 ASN 1 382 10.808 37.389 11.438 1.00 52.53 -0.274 OA ATOM 3593 ND2 ASN 1 382 11.527 39.485 11.073 1.00 53.79 -0.370 N ATOM 3594 1HD2 ASN 1 382 12.122 39.179 10.330 1.00 0.00 0.159 HD ATOM 3595 2HD2 ASN 1 382 11.488 40.451 11.330 1.00 0.00 0.159 HD ATOM 3596 C ASN 1 382 9.650 36.977 14.047 1.00 41.88 0.243 C ATOM 3597 O ASN 1 382 10.726 37.152 14.618 1.00 43.33 -0.271 OA ATOM 3598 N PRO 1 383 9.097 35.752 13.965 1.00 43.08 -0.337 N ATOM 3599 CD PRO 1 383 7.732 35.422 13.479 1.00 42.62 0.127 C ATOM 3600 CA PRO 1 383 9.737 34.522 14.481 1.00 39.53 0.179 C ATOM 3601 CB PRO 1 383 8.707 33.417 14.208 1.00 41.12 0.037 C ATOM 3602 CG PRO 1 383 7.433 34.185 14.294 1.00 44.06 0.022 C ATOM 3603 C PRO 1 383 11.101 34.211 13.873 1.00 35.08 0.241 C ATOM 3604 O PRO 1 383 11.939 33.562 14.507 1.00 35.05 -0.271 OA ATOM 3605 N GLY 1 384 11.314 34.651 12.642 1.00 32.22 -0.351 N ATOM 3606 HN GLY 1 384 10.627 35.189 12.153 1.00 0.00 0.163 HD ATOM 3607 CA GLY 1 384 12.569 34.340 12.003 1.00 32.88 0.225 C ATOM 3608 C GLY 1 384 13.562 35.462 12.173 1.00 33.36 0.236 C ATOM 3609 O GLY 1 384 14.486 35.541 11.360 1.00 39.13 -0.272 OA ATOM 3610 N LEU 1 385 13.384 36.343 13.166 1.00 30.55 -0.346 N ATOM 3611 HN LEU 1 385 12.604 36.219 13.779 1.00 0.00 0.163 HD ATOM 3612 CA LEU 1 385 14.276 37.474 13.394 1.00 29.50 0.177 C ATOM 3613 CB LEU 1 385 13.797 38.242 14.627 1.00 26.80 0.038 C ATOM 3614 CG LEU 1 385 14.523 39.508 15.095 1.00 21.20 -0.020 C ATOM 3615 CD1 LEU 1 385 14.309 40.655 14.134 1.00 18.92 0.009 C ATOM 3616 CD2 LEU 1 385 13.988 39.864 16.466 1.00 20.40 0.009 C ATOM 3617 C LEU 1 385 15.719 36.996 13.571 1.00 29.84 0.241 C ATOM 3618 O LEU 1 385 15.995 36.168 14.434 1.00 32.35 -0.271 OA ATOM 3619 N GLN 1 386 16.601 37.517 12.713 1.00 31.09 -0.346 N ATOM 3620 HN GLN 1 386 16.257 38.207 12.076 1.00 0.00 0.163 HD ATOM 3621 CA GLN 1 386 18.003 37.129 12.671 1.00 34.98 0.177 C ATOM 3622 CB GLN 1 386 18.610 37.593 11.359 1.00 40.35 0.044 C ATOM 3623 CG GLN 1 386 18.643 36.387 10.440 1.00 52.41 0.105 C ATOM 3624 CD GLN 1 386 19.314 36.644 9.102 1.00 57.27 0.215 C ATOM 3625 OE1 GLN 1 386 18.640 36.762 8.074 1.00 58.00 -0.274 OA ATOM 3626 NE2 GLN 1 386 20.642 36.737 9.087 1.00 58.07 -0.370 N ATOM 3627 1HE2 GLN 1 386 21.117 36.906 8.223 1.00 0.00 0.159 HD ATOM 3628 2HE2 GLN 1 386 21.155 36.637 9.939 1.00 0.00 0.159 HD ATOM 3629 C GLN 1 386 18.897 37.598 13.805 1.00 36.66 0.241 C ATOM 3630 O GLN 1 386 19.916 36.959 14.112 1.00 38.48 -0.271 OA ATOM 3631 N ASN 1 387 18.551 38.759 14.359 1.00 33.77 -0.346 N ATOM 3632 HN ASN 1 387 17.748 39.223 13.984 1.00 0.00 0.163 HD ATOM 3633 CA ASN 1 387 19.283 39.360 15.464 1.00 25.68 0.185 C ATOM 3634 CB ASN 1 387 20.542 40.045 14.969 1.00 19.59 0.137 C ATOM 3635 CG ASN 1 387 21.457 40.466 16.087 1.00 20.88 0.217 C ATOM 3636 OD1 ASN 1 387 21.089 41.246 16.963 1.00 22.05 -0.274 OA ATOM 3637 ND2 ASN 1 387 22.683 40.008 16.068 1.00 23.35 -0.370 N ATOM 3638 1HD2 ASN 1 387 23.320 40.266 16.795 1.00 0.00 0.159 HD ATOM 3639 2HD2 ASN 1 387 22.974 39.403 15.327 1.00 0.00 0.159 HD ATOM 3640 C ASN 1 387 18.347 40.393 16.055 1.00 26.72 0.241 C ATOM 3641 O ASN 1 387 17.682 41.112 15.309 1.00 27.58 -0.271 OA ATOM 3642 N LEU 1 388 18.353 40.460 17.372 1.00 25.79 -0.346 N ATOM 3643 HN LEU 1 388 18.977 39.844 17.849 1.00 0.00 0.163 HD ATOM 3644 CA LEU 1 388 17.544 41.339 18.198 1.00 25.93 0.177 C ATOM 3645 CB LEU 1 388 17.965 41.089 19.624 1.00 27.82 0.038 C ATOM 3646 CG LEU 1 388 16.952 41.335 20.704 1.00 32.39 -0.020 C ATOM 3647 CD1 LEU 1 388 15.820 40.312 20.535 1.00 34.35 0.009 C ATOM 3648 CD2 LEU 1 388 17.634 41.251 22.061 1.00 27.44 0.009 C ATOM 3649 C LEU 1 388 17.638 42.835 17.865 1.00 27.56 0.241 C ATOM 3650 O LEU 1 388 16.640 43.555 17.954 1.00 30.64 -0.271 OA ATOM 3651 N LEU 1 389 18.833 43.297 17.501 1.00 26.31 -0.346 N ATOM 3652 HN LEU 1 389 19.590 42.645 17.481 1.00 0.00 0.163 HD ATOM 3653 CA LEU 1 389 19.124 44.677 17.130 1.00 22.01 0.177 C ATOM 3654 CB LEU 1 389 20.639 44.818 16.993 1.00 21.49 0.038 C ATOM 3655 CG LEU 1 389 21.433 44.857 18.299 1.00 20.87 -0.020 C ATOM 3656 CD1 LEU 1 389 22.857 44.473 18.018 1.00 20.38 0.009 C ATOM 3657 CD2 LEU 1 389 21.399 46.249 18.898 1.00 19.59 0.009 C ATOM 3658 C LEU 1 389 18.428 45.097 15.839 1.00 24.18 0.241 C ATOM 3659 O LEU 1 389 18.249 46.282 15.600 1.00 26.00 -0.271 OA ATOM 3660 N LEU 1 390 18.039 44.152 14.993 1.00 26.61 -0.346 N ATOM 3661 HN LEU 1 390 18.247 43.199 15.211 1.00 0.00 0.163 HD ATOM 3662 CA LEU 1 390 17.322 44.449 13.761 1.00 30.79 0.177 C ATOM 3663 CB LEU 1 390 17.549 43.303 12.779 1.00 30.56 0.038 C ATOM 3664 CG LEU 1 390 18.671 43.443 11.739 1.00 29.58 -0.020 C ATOM 3665 CD1 LEU 1 390 19.962 43.944 12.376 1.00 31.48 0.009 C ATOM 3666 CD2 LEU 1 390 18.856 42.077 11.069 1.00 29.52 0.009 C ATOM 3667 C LEU 1 390 15.828 44.659 14.007 1.00 34.75 0.241 C ATOM 3668 O LEU 1 390 15.076 44.955 13.079 1.00 42.21 -0.271 OA ATOM 3669 N ASP 1 391 15.363 44.509 15.238 1.00 36.11 -0.346 N ATOM 3670 HN ASP 1 391 16.005 44.202 15.940 1.00 0.00 0.163 HD ATOM 3671 CA ASP 1 391 13.982 44.770 15.590 1.00 34.75 0.186 C ATOM 3672 CB ASP 1 391 13.611 43.873 16.777 1.00 33.94 0.147 C ATOM 3673 CG ASP 1 391 12.263 44.213 17.392 1.00 37.29 0.175 C ATOM 3674 OD1 ASP 1 391 11.239 43.683 16.913 1.00 34.53 -0.648 OA ATOM 3675 OD2 ASP 1 391 12.228 45.015 18.352 1.00 37.43 -0.648 OA ATOM 3676 C ASP 1 391 13.867 46.257 15.949 1.00 35.51 0.241 C ATOM 3677 O ASP 1 391 14.646 46.749 16.775 1.00 35.66 -0.271 OA ATOM 3678 N ASP 1 392 12.821 46.929 15.471 1.00 35.85 -0.345 N ATOM 3679 HN ASP 1 392 12.167 46.412 14.918 1.00 0.00 0.163 HD ATOM 3680 CA ASP 1 392 12.599 48.354 15.717 1.00 33.95 0.186 C ATOM 3681 CB ASP 1 392 11.258 48.813 15.154 1.00 39.13 0.147 C ATOM 3682 CG ASP 1 392 11.227 48.843 13.636 1.00 44.22 0.175 C ATOM 3683 OD1 ASP 1 392 12.284 48.635 12.987 1.00 44.89 -0.648 OA ATOM 3684 OD2 ASP 1 392 10.129 49.073 13.085 1.00 46.23 -0.648 OA ATOM 3685 C ASP 1 392 12.650 48.834 17.138 1.00 30.40 0.241 C ATOM 3686 O ASP 1 392 13.210 49.904 17.329 1.00 33.15 -0.271 OA ATOM 3687 N PHE 1 393 12.169 48.083 18.116 1.00 26.58 -0.346 N ATOM 3688 HN PHE 1 393 11.759 47.200 17.890 1.00 0.00 0.163 HD ATOM 3689 CA PHE 1 393 12.228 48.523 19.515 1.00 24.28 0.180 C ATOM 3690 CB PHE 1 393 11.516 47.508 20.433 1.00 23.71 0.073 C ATOM 3691 CG PHE 1 393 11.430 47.937 21.882 1.00 24.20 -0.056 A ATOM 3692 CD1 PHE 1 393 10.487 48.908 22.278 1.00 24.31 0.007 A ATOM 3693 CD2 PHE 1 393 12.382 47.491 22.824 1.00 22.74 0.007 A ATOM 3694 CE1 PHE 1 393 10.509 49.418 23.586 1.00 30.45 0.001 A ATOM 3695 CE2 PHE 1 393 12.406 47.998 24.121 1.00 21.69 0.001 A ATOM 3696 CZ PHE 1 393 11.470 48.964 24.503 1.00 28.75 0.000 A ATOM 3697 C PHE 1 393 13.675 48.695 19.998 1.00 25.68 0.241 C ATOM 3698 O PHE 1 393 14.038 49.711 20.590 1.00 25.24 -0.271 OA ATOM 3699 N PHE 1 394 14.489 47.699 19.687 1.00 23.97 -0.346 N ATOM 3700 HN PHE 1 394 14.131 46.951 19.128 1.00 0.00 0.163 HD ATOM 3701 CA PHE 1 394 15.866 47.669 20.132 1.00 26.16 0.180 C ATOM 3702 CB PHE 1 394 16.387 46.234 20.032 1.00 22.76 0.073 C ATOM 3703 CG PHE 1 394 15.566 45.363 20.949 1.00 22.40 -0.056 A ATOM 3704 CD1 PHE 1 394 15.708 45.469 22.343 1.00 21.66 0.007 A ATOM 3705 CD2 PHE 1 394 14.534 44.555 20.436 1.00 22.57 0.007 A ATOM 3706 CE1 PHE 1 394 14.835 44.789 23.200 1.00 22.60 0.001 A ATOM 3707 CE2 PHE 1 394 13.666 43.879 21.293 1.00 24.98 0.001 A ATOM 3708 CZ PHE 1 394 13.813 43.996 22.677 1.00 24.41 0.000 A ATOM 3709 C PHE 1 394 16.697 48.643 19.318 1.00 28.66 0.241 C ATOM 3710 O PHE 1 394 17.533 49.358 19.887 1.00 31.08 -0.271 OA ATOM 3711 N LYS 1 395 16.378 48.725 18.035 1.00 29.75 -0.346 N ATOM 3712 HN LYS 1 395 15.680 48.089 17.706 1.00 0.00 0.163 HD ATOM 3713 CA LYS 1 395 16.982 49.672 17.115 1.00 30.26 0.176 C ATOM 3714 CB LYS 1 395 16.248 49.512 15.761 1.00 35.55 0.035 C ATOM 3715 CG LYS 1 395 16.036 50.683 14.803 1.00 37.99 0.004 C ATOM 3716 CD LYS 1 395 17.292 50.996 14.024 1.00 44.04 0.027 C ATOM 3717 CE LYS 1 395 17.152 52.325 13.308 1.00 45.90 0.229 C ATOM 3718 NZ LYS 1 395 17.308 53.459 14.255 1.00 50.83 -0.079 N ATOM 3719 HZ1 LYS 1 395 17.208 54.357 13.740 1.00 0.00 0.274 HD ATOM 3720 HZ2 LYS 1 395 16.576 53.398 14.992 1.00 0.00 0.274 HD ATOM 3721 HZ3 LYS 1 395 18.249 53.415 14.696 1.00 0.00 0.274 HD ATOM 3722 C LYS 1 395 16.826 51.062 17.734 1.00 29.05 0.241 C ATOM 3723 O LYS 1 395 17.827 51.714 18.043 1.00 29.38 -0.271 OA ATOM 3724 N SER 1 396 15.595 51.454 18.036 1.00 27.13 -0.344 N ATOM 3725 HN SER 1 396 14.845 50.813 17.873 1.00 0.00 0.163 HD ATOM 3726 CA SER 1 396 15.314 52.770 18.588 1.00 30.30 0.200 C ATOM 3727 CB SER 1 396 13.802 52.990 18.593 1.00 30.72 0.199 C ATOM 3728 OG SER 1 396 13.298 52.891 17.272 1.00 35.63 -0.398 OA ATOM 3729 HG SER 1 396 12.362 53.034 17.326 1.00 0.00 0.209 HD ATOM 3730 C SER 1 396 15.870 53.020 19.979 1.00 26.22 0.243 C ATOM 3731 O SER 1 396 16.325 54.137 20.244 1.00 26.13 -0.271 OA ATOM 3732 N ALA 1 397 15.841 52.006 20.835 1.00 25.26 -0.346 N ATOM 3733 HN ALA 1 397 15.418 51.157 20.517 1.00 0.00 0.163 HD ATOM 3734 CA ALA 1 397 16.390 52.082 22.191 1.00 26.59 0.172 C ATOM 3735 CB ALA 1 397 16.098 50.770 22.901 1.00 26.76 0.042 C ATOM 3736 C ALA 1 397 17.895 52.357 22.170 1.00 27.73 0.240 C ATOM 3737 O ALA 1 397 18.351 53.332 22.771 1.00 29.96 -0.271 OA ATOM 3738 N VAL 1 398 18.659 51.576 21.407 1.00 30.53 -0.346 N ATOM 3739 HN VAL 1 398 18.222 50.841 20.889 1.00 0.00 0.163 HD ATOM 3740 CA VAL 1 398 20.106 51.747 21.294 1.00 27.46 0.180 C ATOM 3741 CB VAL 1 398 20.687 50.605 20.424 1.00 23.29 0.009 C ATOM 3742 CG1 VAL 1 398 22.146 50.807 20.130 1.00 21.62 0.012 C ATOM 3743 CG2 VAL 1 398 20.597 49.317 21.197 1.00 23.86 0.012 C ATOM 3744 C VAL 1 398 20.378 53.118 20.670 1.00 30.60 0.241 C ATOM 3745 O VAL 1 398 21.218 53.846 21.218 1.00 28.31 -0.271 OA ATOM 3746 N GLU 1 399 19.635 53.482 19.609 1.00 34.05 -0.346 N ATOM 3747 HN GLU 1 399 18.957 52.822 19.286 1.00 0.00 0.163 HD ATOM 3748 CA GLU 1 399 19.777 54.768 18.930 1.00 40.85 0.177 C ATOM 3749 CB GLU 1 399 18.774 54.862 17.765 1.00 46.93 0.045 C ATOM 3750 CG GLU 1 399 18.929 56.126 16.898 1.00 56.49 0.116 C ATOM 3751 CD GLU 1 399 17.849 56.333 15.841 1.00 61.90 0.172 C ATOM 3752 OE1 GLU 1 399 16.642 56.203 16.158 1.00 64.82 -0.648 OA ATOM 3753 OE2 GLU 1 399 18.208 56.626 14.680 1.00 63.32 -0.648 OA ATOM 3754 C GLU 1 399 19.563 55.952 19.884 1.00 38.79 0.241 C ATOM 3755 O GLU 1 399 20.281 56.958 19.808 1.00 41.10 -0.271 OA ATOM 3756 N ASN 1 400 18.631 55.813 20.808 1.00 35.88 -0.346 N ATOM 3757 HN ASN 1 400 18.107 54.961 20.808 1.00 0.00 0.163 HD ATOM 3758 CA ASN 1 400 18.348 56.836 21.804 1.00 39.26 0.185 C ATOM 3759 CB ASN 1 400 17.024 56.489 22.463 1.00 42.01 0.137 C ATOM 3760 CG ASN 1 400 16.081 57.668 22.403 1.00 47.95 0.217 C ATOM 3761 OD1 ASN 1 400 16.107 58.528 23.279 1.00 52.26 -0.274 OA ATOM 3762 ND2 ASN 1 400 15.191 57.763 21.421 1.00 46.73 -0.370 N ATOM 3763 1HD2 ASN 1 400 14.571 58.547 21.389 1.00 0.00 0.159 HD ATOM 3764 2HD2 ASN 1 400 15.148 57.050 20.721 1.00 0.00 0.159 HD ATOM 3765 C ASN 1 400 19.458 56.952 22.854 1.00 40.26 0.241 C ATOM 3766 O ASN 1 400 19.859 58.056 23.230 1.00 43.16 -0.271 OA ATOM 3767 N CYS 1 401 19.990 55.803 23.278 1.00 38.74 -0.345 N ATOM 3768 HN CYS 1 401 19.624 54.978 22.848 1.00 0.00 0.163 HD ATOM 3769 CA CYS 1 401 21.037 55.690 24.297 1.00 33.68 0.185 C ATOM 3770 CB CYS 1 401 21.070 54.287 24.833 1.00 33.51 0.105 C ATOM 3771 SG CYS 1 401 19.541 53.768 25.620 1.00 35.63 -0.180 SA ATOM 3772 HG CYS 1 401 19.671 52.514 26.061 1.00 0.00 0.101 HD ATOM 3773 C CYS 1 401 22.460 56.030 23.887 1.00 33.08 0.241 C ATOM 3774 O CYS 1 401 23.309 56.320 24.744 1.00 33.03 -0.271 OA ATOM 3775 N GLN 1 402 22.706 55.943 22.585 1.00 33.31 -0.346 N ATOM 3776 HN GLN 1 402 21.920 55.708 22.014 1.00 0.00 0.163 HD ATOM 3777 CA GLN 1 402 24.007 56.163 21.970 1.00 33.43 0.177 C ATOM 3778 CB GLN 1 402 23.859 56.439 20.490 1.00 34.19 0.044 C ATOM 3779 CG GLN 1 402 24.371 55.295 19.655 1.00 36.28 0.105 C ATOM 3780 CD GLN 1 402 24.799 55.807 18.306 1.00 35.90 0.215 C ATOM 3781 OE1 GLN 1 402 25.989 55.908 18.031 1.00 34.50 -0.274 OA ATOM 3782 NE2 GLN 1 402 23.859 56.160 17.452 1.00 39.44 -0.370 N ATOM 3783 1HE2 GLN 1 402 24.114 56.504 16.548 1.00 0.00 0.159 HD ATOM 3784 2HE2 GLN 1 402 22.897 56.082 17.714 1.00 0.00 0.159 HD ATOM 3785 C GLN 1 402 24.874 57.276 22.529 1.00 34.14 0.241 C ATOM 3786 O GLN 1 402 26.052 57.040 22.822 1.00 39.25 -0.271 OA ATOM 3787 N ASP 1 403 24.320 58.457 22.725 1.00 33.42 -0.346 N ATOM 3788 HN ASP 1 403 23.344 58.572 22.539 1.00 0.00 0.163 HD ATOM 3789 CA ASP 1 403 25.102 59.585 23.204 1.00 35.90 0.186 C ATOM 3790 CB ASP 1 403 24.222 60.821 23.129 1.00 42.44 0.147 C ATOM 3791 CG ASP 1 403 24.894 61.883 22.306 1.00 48.94 0.175 C ATOM 3792 OD1 ASP 1 403 25.798 62.561 22.850 1.00 52.67 -0.648 OA ATOM 3793 OD2 ASP 1 403 24.519 62.026 21.121 1.00 53.30 -0.648 OA ATOM 3794 C ASP 1 403 25.662 59.396 24.622 1.00 33.17 0.241 C ATOM 3795 O ASP 1 403 26.881 59.485 24.858 1.00 28.52 -0.271 OA ATOM 3796 N SER 1 404 24.729 59.068 25.500 1.00 29.86 -0.344 N ATOM 3797 HN SER 1 404 23.799 58.984 25.143 1.00 0.00 0.163 HD ATOM 3798 CA SER 1 404 24.985 58.833 26.907 1.00 32.67 0.200 C ATOM 3799 CB SER 1 404 23.672 58.487 27.590 1.00 31.48 0.199 C ATOM 3800 OG SER 1 404 22.851 59.644 27.568 1.00 28.45 -0.398 OA ATOM 3801 HG SER 1 404 22.039 59.410 27.997 1.00 0.00 0.209 HD ATOM 3802 C SER 1 404 26.003 57.721 27.085 1.00 31.77 0.243 C ATOM 3803 O SER 1 404 27.002 57.937 27.770 1.00 34.41 -0.271 OA ATOM 3804 N TRP 1 405 25.766 56.631 26.356 1.00 27.77 -0.346 N ATOM 3805 HN TRP 1 405 24.930 56.645 25.807 1.00 0.00 0.163 HD ATOM 3806 CA TRP 1 405 26.630 55.468 26.322 1.00 22.47 0.181 C ATOM 3807 CB TRP 1 405 26.008 54.462 25.355 1.00 21.62 0.075 C ATOM 3808 CG TRP 1 405 26.594 53.075 25.298 1.00 19.62 -0.028 A ATOM 3809 CD2 TRP 1 405 26.289 52.097 24.291 1.00 18.29 -0.002 A ATOM 3810 CE2 TRP 1 405 26.919 50.873 24.662 1.00 14.54 0.042 A ATOM 3811 CE3 TRP 1 405 25.518 52.153 23.104 1.00 18.21 0.014 C ATOM 3812 CD1 TRP 1 405 27.389 52.435 26.214 1.00 17.47 0.096 A ATOM 3813 NE1 TRP 1 405 27.578 51.127 25.837 1.00 16.32 -0.365 N ATOM 3814 HE1 TRP 1 405 28.115 50.496 26.361 1.00 0.00 0.165 HD ATOM 3815 CZ2 TRP 1 405 26.798 49.713 23.877 1.00 12.85 0.030 A ATOM 3816 CZ3 TRP 1 405 25.409 50.992 22.338 1.00 16.06 0.001 A ATOM 3817 CH2 TRP 1 405 26.042 49.794 22.731 1.00 9.81 0.002 A ATOM 3818 C TRP 1 405 28.039 55.891 25.897 1.00 21.42 0.241 C ATOM 3819 O TRP 1 405 28.955 55.673 26.688 1.00 22.87 -0.271 OA ATOM 3820 N ARG 1 406 28.261 56.565 24.766 1.00 22.00 -0.346 N ATOM 3821 HN ARG 1 406 27.482 56.772 24.175 1.00 0.00 0.163 HD ATOM 3822 CA ARG 1 406 29.602 57.000 24.380 1.00 20.84 0.176 C ATOM 3823 CB ARG 1 406 29.581 57.711 23.037 1.00 17.36 0.036 C ATOM 3824 CG ARG 1 406 29.254 56.678 21.980 1.00 19.53 0.023 C ATOM 3825 CD ARG 1 406 29.387 57.179 20.561 1.00 16.57 0.138 C ATOM 3826 NE ARG 1 406 28.730 56.281 19.607 1.00 18.25 -0.227 N ATOM 3827 HE ARG 1 406 27.829 56.516 19.242 1.00 0.00 0.177 HD ATOM 3828 CZ ARG 1 406 29.184 55.112 19.115 1.00 16.10 0.665 C ATOM 3829 NH1 ARG 1 406 30.347 54.580 19.441 1.00 13.86 -0.235 N ATOM 3830 1HH1 ARG 1 406 30.628 53.708 19.041 1.00 0.00 0.174 HD ATOM 3831 2HH1 ARG 1 406 30.948 55.049 20.089 1.00 0.00 0.174 HD ATOM 3832 NH2 ARG 1 406 28.439 54.452 18.257 1.00 11.92 -0.235 N ATOM 3833 1HH2 ARG 1 406 28.760 53.583 17.881 1.00 0.00 0.174 HD ATOM 3834 2HH2 ARG 1 406 27.551 54.819 17.980 1.00 0.00 0.174 HD ATOM 3835 C ARG 1 406 30.220 57.931 25.418 1.00 24.70 0.241 C ATOM 3836 O ARG 1 406 31.394 57.750 25.762 1.00 25.14 -0.271 OA ATOM 3837 N ARG 1 407 29.420 58.823 25.994 1.00 27.04 -0.346 N ATOM 3838 HN ARG 1 407 28.463 58.842 25.705 1.00 0.00 0.163 HD ATOM 3839 CA ARG 1 407 29.889 59.758 27.017 1.00 28.69 0.176 C ATOM 3840 CB ARG 1 407 28.770 60.774 27.253 1.00 29.56 0.036 C ATOM 3841 CG ARG 1 407 29.079 61.983 28.116 1.00 32.51 0.023 C ATOM 3842 CD ARG 1 407 27.795 62.778 28.337 1.00 34.19 0.138 C ATOM 3843 NE ARG 1 407 27.238 63.380 27.127 1.00 38.77 -0.227 N ATOM 3844 HE ARG 1 407 27.828 63.912 26.519 1.00 0.00 0.177 HD ATOM 3845 CZ ARG 1 407 25.968 63.294 26.725 1.00 44.72 0.665 C ATOM 3846 NH1 ARG 1 407 25.052 62.624 27.412 1.00 46.01 -0.235 N ATOM 3847 1HH1 ARG 1 407 24.110 62.581 27.080 1.00 0.00 0.174 HD ATOM 3848 2HH1 ARG 1 407 25.304 62.162 28.262 1.00 0.00 0.174 HD ATOM 3849 NH2 ARG 1 407 25.582 63.909 25.612 1.00 51.11 -0.235 N ATOM 3850 1HH2 ARG 1 407 24.631 63.845 25.310 1.00 0.00 0.174 HD ATOM 3851 2HH2 ARG 1 407 26.243 64.435 25.077 1.00 0.00 0.174 HD ATOM 3852 C ARG 1 407 30.294 59.055 28.328 1.00 27.57 0.241 C ATOM 3853 O ARG 1 407 31.265 59.454 28.994 1.00 32.52 -0.271 OA ATOM 3854 N ALA 1 408 29.591 58.008 28.734 1.00 21.24 -0.346 N ATOM 3855 HN ALA 1 408 28.814 57.720 28.175 1.00 0.00 0.163 HD ATOM 3856 CA ALA 1 408 29.915 57.281 29.950 1.00 21.41 0.172 C ATOM 3857 CB ALA 1 408 28.725 56.405 30.305 1.00 22.85 0.042 C ATOM 3858 C ALA 1 408 31.190 56.454 29.734 1.00 22.07 0.240 C ATOM 3859 O ALA 1 408 32.028 56.381 30.640 1.00 24.37 -0.271 OA ATOM 3860 N ILE 1 409 31.388 55.862 28.555 1.00 23.29 -0.346 N ATOM 3861 HN ILE 1 409 30.677 55.945 27.857 1.00 0.00 0.163 HD ATOM 3862 CA ILE 1 409 32.606 55.104 28.266 1.00 21.36 0.180 C ATOM 3863 CB ILE 1 409 32.637 54.448 26.866 1.00 23.17 0.013 C ATOM 3864 CG2 ILE 1 409 33.839 53.535 26.816 1.00 24.45 0.012 C ATOM 3865 CG1 ILE 1 409 31.377 53.642 26.568 1.00 24.96 0.002 C ATOM 3866 CD1 ILE 1 409 31.406 52.992 25.184 1.00 0.00 0.005 C ATOM 3867 C ILE 1 409 33.763 56.114 28.292 1.00 20.50 0.241 C ATOM 3868 O ILE 1 409 34.666 55.907 29.109 1.00 24.09 -0.271 OA ATOM 3869 N SER 1 410 33.751 57.201 27.519 1.00 18.82 -0.344 N ATOM 3870 HN SER 1 410 32.943 57.363 26.952 1.00 0.00 0.163 HD ATOM 3871 CA SER 1 410 34.862 58.139 27.480 1.00 22.72 0.200 C ATOM 3872 CB SER 1 410 34.544 59.250 26.484 1.00 22.86 0.199 C ATOM 3873 OG SER 1 410 33.267 59.759 26.828 1.00 36.83 -0.398 OA ATOM 3874 HG SER 1 410 33.072 60.449 26.207 1.00 0.00 0.209 HD ATOM 3875 C SER 1 410 35.166 58.730 28.860 1.00 21.62 0.243 C ATOM 3876 O SER 1 410 36.350 58.843 29.198 1.00 23.65 -0.271 OA ATOM 3877 N THR 1 411 34.171 59.071 29.669 1.00 18.63 -0.344 N ATOM 3878 HN THR 1 411 33.224 58.998 29.355 1.00 0.00 0.163 HD ATOM 3879 CA THR 1 411 34.452 59.550 31.010 1.00 20.22 0.205 C ATOM 3880 CB THR 1 411 33.127 60.114 31.579 1.00 22.43 0.146 C ATOM 3881 OG1 THR 1 411 32.681 61.202 30.752 1.00 29.58 -0.393 OA ATOM 3882 HG1 THR 1 411 31.872 61.518 31.131 1.00 0.00 0.210 HD ATOM 3883 CG2 THR 1 411 33.318 60.742 32.937 1.00 24.56 0.042 C ATOM 3884 C THR 1 411 35.068 58.429 31.880 1.00 19.64 0.243 C ATOM 3885 O THR 1 411 36.038 58.694 32.614 1.00 17.29 -0.271 OA ATOM 3886 N GLY 1 412 34.622 57.175 31.766 1.00 17.93 -0.350 N ATOM 3887 HN GLY 1 412 33.886 57.003 31.111 1.00 0.00 0.163 HD ATOM 3888 CA GLY 1 412 35.167 56.067 32.556 1.00 16.19 0.225 C ATOM 3889 C GLY 1 412 36.634 55.830 32.203 1.00 18.58 0.236 C ATOM 3890 O GLY 1 412 37.511 55.710 33.078 1.00 19.27 -0.272 OA ATOM 3891 N VAL 1 413 36.886 55.850 30.895 1.00 16.95 -0.346 N ATOM 3892 HN VAL 1 413 36.105 55.933 30.278 1.00 0.00 0.163 HD ATOM 3893 CA VAL 1 413 38.220 55.760 30.290 1.00 21.41 0.180 C ATOM 3894 CB VAL 1 413 38.134 55.872 28.737 1.00 20.71 0.009 C ATOM 3895 CG1 VAL 1 413 39.448 56.191 28.040 1.00 17.64 0.012 C ATOM 3896 CG2 VAL 1 413 37.673 54.502 28.269 1.00 22.59 0.012 C ATOM 3897 C VAL 1 413 39.115 56.878 30.814 1.00 25.19 0.241 C ATOM 3898 O VAL 1 413 40.247 56.588 31.182 1.00 25.65 -0.271 OA ATOM 3899 N GLN 1 414 38.630 58.114 30.866 1.00 27.69 -0.346 N ATOM 3900 HN GLN 1 414 37.698 58.253 30.531 1.00 0.00 0.163 HD ATOM 3901 CA GLN 1 414 39.393 59.249 31.384 1.00 33.38 0.177 C ATOM 3902 CB GLN 1 414 38.553 60.516 31.285 1.00 37.41 0.044 C ATOM 3903 CG GLN 1 414 39.344 61.720 30.850 1.00 44.62 0.105 C ATOM 3904 CD GLN 1 414 39.603 61.677 29.358 1.00 48.66 0.215 C ATOM 3905 OE1 GLN 1 414 38.777 62.185 28.593 1.00 51.48 -0.274 OA ATOM 3906 NE2 GLN 1 414 40.725 61.109 28.928 1.00 46.89 -0.370 N ATOM 3907 1HE2 GLN 1 414 40.916 61.070 27.947 1.00 0.00 0.159 HD ATOM 3908 2HE2 GLN 1 414 41.370 60.725 29.588 1.00 0.00 0.159 HD ATOM 3909 C GLN 1 414 39.827 59.072 32.844 1.00 32.25 0.241 C ATOM 3910 O GLN 1 414 40.982 59.319 33.193 1.00 34.36 -0.271 OA ATOM 3911 N ALA 1 415 38.868 58.672 33.670 1.00 29.48 -0.346 N ATOM 3912 HN ALA 1 415 37.976 58.490 33.257 1.00 0.00 0.163 HD ATOM 3913 CA ALA 1 415 39.051 58.493 35.100 1.00 26.95 0.172 C ATOM 3914 CB ALA 1 415 37.687 58.641 35.750 1.00 28.21 0.042 C ATOM 3915 C ALA 1 415 39.686 57.161 35.469 1.00 26.03 0.240 C ATOM 3916 O ALA 1 415 39.978 56.971 36.647 1.00 28.42 -0.271 OA ATOM 3917 N GLY 1 416 39.847 56.222 34.533 1.00 23.45 -0.351 N ATOM 3918 HN GLY 1 416 39.494 56.429 33.621 1.00 0.00 0.163 HD ATOM 3919 CA GLY 1 416 40.500 54.942 34.784 1.00 18.54 0.225 C ATOM 3920 C GLY 1 416 39.639 53.879 35.456 1.00 18.39 0.236 C ATOM 3921 O GLY 1 416 40.138 52.985 36.157 1.00 16.13 -0.272 OA ATOM 3922 N ILE 1 417 38.330 53.963 35.282 1.00 19.09 -0.346 N ATOM 3923 HN ILE 1 417 37.961 54.720 34.742 1.00 0.00 0.163 HD ATOM 3924 CA ILE 1 417 37.430 52.982 35.858 1.00 17.67 0.180 C ATOM 3925 CB ILE 1 417 36.039 53.631 36.214 1.00 19.72 0.013 C ATOM 3926 CG2 ILE 1 417 35.005 52.537 36.437 1.00 19.78 0.012 C ATOM 3927 CG1 ILE 1 417 36.096 54.381 37.557 1.00 21.71 0.002 C ATOM 3928 CD1 ILE 1 417 34.760 55.023 37.931 1.00 0.00 0.005 C ATOM 3929 C ILE 1 417 37.296 51.882 34.789 1.00 19.55 0.243 C ATOM 3930 O ILE 1 417 36.984 52.157 33.616 1.00 21.96 -0.271 OA ATOM 3931 N PRO 1 418 37.612 50.635 35.191 1.00 15.81 -0.337 N ATOM 3932 CD PRO 1 418 38.047 50.200 36.542 1.00 16.48 0.127 C ATOM 3933 CA PRO 1 418 37.569 49.487 34.301 1.00 17.35 0.179 C ATOM 3934 CB PRO 1 418 38.274 48.421 35.136 1.00 16.14 0.037 C ATOM 3935 CG PRO 1 418 37.780 48.731 36.523 1.00 10.62 0.022 C ATOM 3936 C PRO 1 418 36.131 49.169 33.872 1.00 18.70 0.241 C ATOM 3937 O PRO 1 418 35.244 48.975 34.726 1.00 19.40 -0.271 OA ATOM 3938 N MET 1 419 35.847 49.146 32.578 1.00 14.68 -0.346 N ATOM 3939 HN MET 1 419 36.564 49.358 31.914 1.00 0.00 0.163 HD ATOM 3940 CA MET 1 419 34.506 48.816 32.115 1.00 16.20 0.177 C ATOM 3941 CB MET 1 419 33.869 50.061 31.494 1.00 14.80 0.045 C ATOM 3942 CG MET 1 419 33.683 51.147 32.538 1.00 17.33 0.076 C ATOM 3943 SD MET 1 419 33.493 52.760 31.792 1.00 21.71 -0.173 SA ATOM 3944 CE MET 1 419 35.025 52.785 30.870 1.00 8.55 0.089 C ATOM 3945 C MET 1 419 34.542 47.665 31.117 1.00 21.62 0.243 C ATOM 3946 O MET 1 419 34.019 47.840 30.019 1.00 22.19 -0.271 OA ATOM 3947 N PRO 1 420 35.060 46.441 31.423 1.00 24.45 -0.337 N ATOM 3948 CD PRO 1 420 35.557 45.962 32.732 1.00 19.17 0.127 C ATOM 3949 CA PRO 1 420 35.202 45.355 30.418 1.00 20.98 0.179 C ATOM 3950 CB PRO 1 420 35.734 44.150 31.235 1.00 20.42 0.037 C ATOM 3951 CG PRO 1 420 35.307 44.481 32.618 1.00 18.92 0.022 C ATOM 3952 C PRO 1 420 33.940 45.040 29.616 1.00 19.67 0.241 C ATOM 3953 O PRO 1 420 33.985 44.835 28.406 1.00 20.80 -0.271 OA ATOM 3954 N CYS 1 421 32.784 45.085 30.253 1.00 19.34 -0.345 N ATOM 3955 HN CYS 1 421 32.764 45.319 31.225 1.00 0.00 0.163 HD ATOM 3956 CA CYS 1 421 31.540 44.797 29.552 1.00 21.16 0.185 C ATOM 3957 CB CYS 1 421 30.563 44.157 30.538 1.00 20.54 0.105 C ATOM 3958 SG CYS 1 421 31.107 42.460 30.831 1.00 22.41 -0.180 SA ATOM 3959 HG CYS 1 421 30.274 41.868 31.690 1.00 0.00 0.101 HD ATOM 3960 C CYS 1 421 30.890 45.970 28.850 1.00 19.82 0.241 C ATOM 3961 O CYS 1 421 30.337 45.752 27.770 1.00 21.50 -0.271 OA ATOM 3962 N PHE 1 422 31.000 47.185 29.389 1.00 16.79 -0.346 N ATOM 3963 HN PHE 1 422 31.478 47.273 30.263 1.00 0.00 0.163 HD ATOM 3964 CA PHE 1 422 30.447 48.371 28.742 1.00 15.59 0.180 C ATOM 3965 CB PHE 1 422 30.534 49.633 29.610 1.00 16.06 0.073 C ATOM 3966 CG PHE 1 422 29.420 49.936 30.607 1.00 20.76 -0.056 A ATOM 3967 CD1 PHE 1 422 28.364 49.045 30.877 1.00 19.50 0.007 A ATOM 3968 CD2 PHE 1 422 29.457 51.147 31.340 1.00 23.30 0.007 A ATOM 3969 CE1 PHE 1 422 27.389 49.340 31.832 1.00 15.92 0.001 A ATOM 3970 CE2 PHE 1 422 28.473 51.436 32.298 1.00 21.99 0.001 A ATOM 3971 CZ PHE 1 422 27.440 50.529 32.542 1.00 18.31 0.000 A ATOM 3972 C PHE 1 422 31.246 48.655 27.475 1.00 16.85 0.241 C ATOM 3973 O PHE 1 422 30.651 48.967 26.430 1.00 21.01 -0.271 OA ATOM 3974 N THR 1 423 32.566 48.493 27.514 1.00 12.49 -0.344 N ATOM 3975 HN THR 1 423 32.986 48.166 28.361 1.00 0.00 0.163 HD ATOM 3976 CA THR 1 423 33.398 48.780 26.361 1.00 15.57 0.205 C ATOM 3977 CB THR 1 423 34.883 48.839 26.748 1.00 14.97 0.146 C ATOM 3978 OG1 THR 1 423 35.261 47.679 27.508 1.00 20.73 -0.393 OA ATOM 3979 HG1 THR 1 423 36.181 47.776 27.714 1.00 0.00 0.210 HD ATOM 3980 CG2 THR 1 423 35.126 50.093 27.565 1.00 17.60 0.042 C ATOM 3981 C THR 1 423 33.203 47.723 25.280 1.00 17.94 0.243 C ATOM 3982 O THR 1 423 32.998 48.106 24.110 1.00 19.20 -0.271 OA ATOM 3983 N THR 1 424 33.177 46.432 25.667 1.00 14.34 -0.344 N ATOM 3984 HN THR 1 424 33.261 46.178 26.631 1.00 0.00 0.163 HD ATOM 3985 CA THR 1 424 33.023 45.392 24.653 1.00 14.63 0.205 C ATOM 3986 CB THR 1 424 33.271 43.942 25.273 1.00 14.76 0.146 C ATOM 3987 OG1 THR 1 424 33.481 43.048 24.166 1.00 12.94 -0.393 OA ATOM 3988 HG1 THR 1 424 33.628 42.187 24.535 1.00 0.00 0.210 HD ATOM 3989 CG2 THR 1 424 32.138 43.409 26.145 1.00 7.32 0.042 C ATOM 3990 C THR 1 424 31.648 45.491 23.993 1.00 13.85 0.243 C ATOM 3991 O THR 1 424 31.560 45.208 22.797 1.00 15.76 -0.271 OA ATOM 3992 N ALA 1 425 30.610 45.966 24.678 1.00 8.82 -0.346 N ATOM 3993 HN ALA 1 425 30.729 46.229 25.635 1.00 0.00 0.163 HD ATOM 3994 CA ALA 1 425 29.301 46.106 24.044 1.00 11.76 0.172 C ATOM 3995 CB ALA 1 425 28.266 46.457 25.094 1.00 11.55 0.042 C ATOM 3996 C ALA 1 425 29.350 47.188 22.971 1.00 11.46 0.240 C ATOM 3997 O ALA 1 425 28.805 46.985 21.889 1.00 7.45 -0.271 OA ATOM 3998 N LEU 1 426 30.038 48.307 23.227 1.00 17.99 -0.346 N ATOM 3999 HN LEU 1 426 30.501 48.412 24.107 1.00 0.00 0.163 HD ATOM 4000 CA LEU 1 426 30.119 49.372 22.239 1.00 19.75 0.177 C ATOM 4001 CB LEU 1 426 30.748 50.661 22.817 1.00 19.97 0.038 C ATOM 4002 CG LEU 1 426 30.602 51.941 21.955 1.00 19.52 -0.020 C ATOM 4003 CD1 LEU 1 426 29.141 52.190 21.612 1.00 16.64 0.009 C ATOM 4004 CD2 LEU 1 426 31.142 53.126 22.720 1.00 16.92 0.009 C ATOM 4005 C LEU 1 426 30.970 48.866 21.093 1.00 18.83 0.241 C ATOM 4006 O LEU 1 426 30.518 49.045 19.959 1.00 23.25 -0.271 OA ATOM 4007 N SER 1 427 32.106 48.214 21.328 1.00 17.77 -0.344 N ATOM 4008 HN SER 1 427 32.386 48.134 22.285 1.00 0.00 0.163 HD ATOM 4009 CA SER 1 427 32.938 47.626 20.274 1.00 18.54 0.200 C ATOM 4010 CB SER 1 427 34.080 46.881 20.938 1.00 22.23 0.199 C ATOM 4011 OG SER 1 427 34.801 47.721 21.833 1.00 24.29 -0.398 OA ATOM 4012 HG SER 1 427 35.493 47.191 22.207 1.00 0.00 0.209 HD ATOM 4013 C SER 1 427 32.172 46.682 19.342 1.00 18.28 0.243 C ATOM 4014 O SER 1 427 32.292 46.793 18.113 1.00 20.59 -0.271 OA ATOM 4015 N PHE 1 428 31.354 45.812 19.919 1.00 19.34 -0.346 N ATOM 4016 HN PHE 1 428 31.331 45.807 20.919 1.00 0.00 0.163 HD ATOM 4017 CA PHE 1 428 30.511 44.890 19.171 1.00 20.19 0.180 C ATOM 4018 CB PHE 1 428 29.790 43.912 20.111 1.00 17.68 0.073 C ATOM 4019 CG PHE 1 428 28.960 42.908 19.366 1.00 16.51 -0.056 A ATOM 4020 CD1 PHE 1 428 29.579 41.834 18.704 1.00 19.18 0.007 A ATOM 4021 CD2 PHE 1 428 27.577 43.102 19.213 1.00 18.70 0.007 A ATOM 4022 CE1 PHE 1 428 28.825 40.981 17.904 1.00 15.31 0.001 A ATOM 4023 CE2 PHE 1 428 26.830 42.246 18.413 1.00 17.14 0.001 A ATOM 4024 CZ PHE 1 428 27.457 41.186 17.756 1.00 19.19 0.000 A ATOM 4025 C PHE 1 428 29.483 45.717 18.407 1.00 20.30 0.241 C ATOM 4026 O PHE 1 428 29.336 45.483 17.216 1.00 21.54 -0.271 OA ATOM 4027 N TYR 1 429 28.793 46.668 19.021 1.00 20.63 -0.346 N ATOM 4028 HN TYR 1 429 28.974 46.797 19.996 1.00 0.00 0.163 HD ATOM 4029 CA TYR 1 429 27.808 47.510 18.349 1.00 20.33 0.180 C ATOM 4030 CB TYR 1 429 27.267 48.583 19.300 1.00 17.11 0.073 C ATOM 4031 CG TYR 1 429 26.131 49.351 18.646 1.00 21.30 -0.056 A ATOM 4032 CD1 TYR 1 429 25.006 48.648 18.162 1.00 21.39 0.010 A ATOM 4033 CE1 TYR 1 429 24.036 49.294 17.389 1.00 24.81 0.037 A ATOM 4034 CD2 TYR 1 429 26.271 50.718 18.332 1.00 21.09 0.010 A ATOM 4035 CE2 TYR 1 429 25.310 51.367 17.560 1.00 24.70 0.037 A ATOM 4036 CZ TYR 1 429 24.196 50.651 17.076 1.00 25.20 0.065 A ATOM 4037 OH TYR 1 429 23.267 51.280 16.256 1.00 23.89 -0.361 OA ATOM 4038 HH TYR 1 429 23.512 52.188 16.139 1.00 0.00 0.217 HD ATOM 4039 C TYR 1 429 28.386 48.208 17.110 1.00 20.33 0.241 C ATOM 4040 O TYR 1 429 27.815 48.106 16.016 1.00 21.53 -0.271 OA ATOM 4041 N ASP 1 430 29.518 48.873 17.256 1.00 14.57 -0.346 N ATOM 4042 HN ASP 1 430 29.928 48.925 18.166 1.00 0.00 0.163 HD ATOM 4043 CA ASP 1 430 30.169 49.522 16.134 1.00 19.73 0.186 C ATOM 4044 CB ASP 1 430 31.267 50.456 16.669 1.00 19.30 0.147 C ATOM 4045 CG ASP 1 430 30.762 51.672 17.434 1.00 21.96 0.175 C ATOM 4046 OD1 ASP 1 430 29.613 52.118 17.210 1.00 22.17 -0.648 OA ATOM 4047 OD2 ASP 1 430 31.525 52.190 18.273 1.00 21.59 -0.648 OA ATOM 4048 C ASP 1 430 30.752 48.526 15.123 1.00 19.94 0.241 C ATOM 4049 O ASP 1 430 30.853 48.846 13.928 1.00 21.01 -0.271 OA ATOM 4050 N GLY 1 431 31.118 47.331 15.581 1.00 18.82 -0.351 N ATOM 4051 HN GLY 1 431 31.031 47.167 16.564 1.00 0.00 0.163 HD ATOM 4052 CA GLY 1 431 31.628 46.282 14.717 1.00 16.68 0.225 C ATOM 4053 C GLY 1 431 30.536 45.683 13.857 1.00 12.64 0.236 C ATOM 4054 O GLY 1 431 30.712 45.556 12.651 1.00 11.76 -0.272 OA ATOM 4055 N TYR 1 432 29.383 45.431 14.457 1.00 12.08 -0.346 N ATOM 4056 HN TYR 1 432 29.317 45.693 15.420 1.00 0.00 0.163 HD ATOM 4057 CA TYR 1 432 28.244 44.809 13.796 1.00 16.87 0.180 C ATOM 4058 CB TYR 1 432 27.193 44.412 14.862 1.00 19.21 0.073 C ATOM 4059 CG TYR 1 432 26.050 43.518 14.384 1.00 20.85 -0.056 A ATOM 4060 CD1 TYR 1 432 26.312 42.177 14.017 1.00 22.33 0.010 A ATOM 4061 CE1 TYR 1 432 25.289 41.339 13.567 1.00 17.54 0.037 A ATOM 4062 CD2 TYR 1 432 24.716 43.982 14.309 1.00 19.76 0.010 A ATOM 4063 CE2 TYR 1 432 23.685 43.142 13.864 1.00 18.89 0.037 A ATOM 4064 CZ TYR 1 432 23.979 41.815 13.504 1.00 18.94 0.065 A ATOM 4065 OH TYR 1 432 22.992 40.948 13.051 1.00 21.34 -0.361 OA ATOM 4066 HH TYR 1 432 22.154 41.392 13.057 1.00 0.00 0.217 HD ATOM 4067 C TYR 1 432 27.625 45.739 12.764 1.00 18.04 0.241 C ATOM 4068 O TYR 1 432 27.137 45.272 11.746 1.00 22.52 -0.271 OA ATOM 4069 N ARG 1 433 27.602 47.022 13.112 1.00 19.74 -0.346 N ATOM 4070 HN ARG 1 433 27.928 47.199 14.041 1.00 0.00 0.163 HD ATOM 4071 CA ARG 1 433 27.156 48.135 12.273 1.00 17.95 0.176 C ATOM 4072 CB ARG 1 433 27.388 49.523 12.895 1.00 14.97 0.036 C ATOM 4073 CG ARG 1 433 26.571 50.190 13.974 1.00 18.90 0.023 C ATOM 4074 CD ARG 1 433 27.362 51.387 14.516 1.00 14.16 0.138 C ATOM 4075 NE ARG 1 433 27.712 52.307 13.446 1.00 15.45 -0.227 N ATOM 4076 HE ARG 1 433 27.158 52.336 12.614 1.00 0.00 0.177 HD ATOM 4077 CZ ARG 1 433 28.737 53.162 13.439 1.00 20.89 0.665 C ATOM 4078 NH1 ARG 1 433 29.589 53.294 14.449 1.00 18.50 -0.235 N ATOM 4079 1HH1 ARG 1 433 30.339 53.952 14.387 1.00 0.00 0.174 HD ATOM 4080 2HH1 ARG 1 433 29.480 52.735 15.271 1.00 0.00 0.174 HD ATOM 4081 NH2 ARG 1 433 28.923 53.914 12.369 1.00 26.05 -0.235 N ATOM 4082 1HH2 ARG 1 433 29.684 54.562 12.340 1.00 0.00 0.174 HD ATOM 4083 2HH2 ARG 1 433 28.303 53.835 11.588 1.00 0.00 0.174 HD ATOM 4084 C ARG 1 433 27.948 48.231 10.976 1.00 20.36 0.241 C ATOM 4085 O ARG 1 433 27.412 48.654 9.961 1.00 26.49 -0.271 OA ATOM 4086 N HSD 1 434 29.249 47.992 10.990 1.00 22.68 -0.346 N ATOM 4087 HN HSD 1 434 29.668 47.588 11.803 1.00 0.00 0.163 HD ATOM 4088 CA HSD 1 434 30.076 48.312 9.832 1.00 20.50 0.182 C ATOM 4089 CB HSD 1 434 31.530 48.523 10.291 1.00 21.27 0.093 C ATOM 4090 CG HSD 1 434 31.865 49.886 10.779 1.00 19.20 0.030 A ATOM 4091 CD2 HSD 1 434 32.673 50.815 10.232 1.00 21.13 0.143 A ATOM 4092 ND1 HSD 1 434 31.437 50.441 11.954 1.00 19.66 -0.353 N ATOM 4093 HD1 HSD 1 434 30.830 50.039 12.610 1.00 0.00 0.166 HD ATOM 4094 CE1 HSD 1 434 31.947 51.643 12.137 1.00 23.58 0.207 A ATOM 4095 NE2 HSD 1 434 32.701 51.885 11.092 1.00 21.93 -0.254 NA ATOM 4096 C HSD 1 434 30.027 47.221 8.775 1.00 20.43 0.241 C ATOM 4097 O HSD 1 434 30.348 46.065 9.066 1.00 21.05 -0.271 OA ATOM 4098 N ALA 1 435 29.629 47.635 7.572 1.00 19.87 -0.346 N ATOM 4099 HN ALA 1 435 29.377 48.599 7.493 1.00 0.00 0.163 HD ATOM 4100 CA ALA 1 435 29.548 46.760 6.394 1.00 21.12 0.172 C ATOM 4101 CB ALA 1 435 28.855 47.523 5.261 1.00 14.88 0.042 C ATOM 4102 C ALA 1 435 30.955 46.306 5.955 1.00 23.26 0.240 C ATOM 4103 O ALA 1 435 31.142 45.172 5.505 1.00 25.66 -0.271 OA ATOM 4104 N MET 1 436 31.926 47.208 6.077 1.00 22.33 -0.346 N ATOM 4105 HN MET 1 436 31.659 48.108 6.421 1.00 0.00 0.163 HD ATOM 4106 CA MET 1 436 33.308 46.947 5.743 1.00 21.60 0.177 C ATOM 4107 CB MET 1 436 33.811 47.972 4.746 1.00 24.84 0.045 C ATOM 4108 CG MET 1 436 35.197 47.646 4.213 1.00 27.48 0.076 C ATOM 4109 SD MET 1 436 35.150 46.082 3.324 1.00 26.41 -0.173 SA ATOM 4110 CE MET 1 436 36.883 45.784 2.975 1.00 26.92 0.089 C ATOM 4111 C MET 1 436 34.041 47.113 7.069 1.00 23.62 0.241 C ATOM 4112 O MET 1 436 33.877 48.144 7.739 1.00 25.31 -0.271 OA ATOM 4113 N LEU 1 437 34.834 46.120 7.441 1.00 24.29 -0.346 N ATOM 4114 HN LEU 1 437 34.914 45.351 6.809 1.00 0.00 0.163 HD ATOM 4115 CA LEU 1 437 35.609 46.033 8.690 1.00 22.34 0.177 C ATOM 4116 CB LEU 1 437 35.104 44.899 9.604 1.00 16.40 0.038 C ATOM 4117 CG LEU 1 437 33.925 45.114 10.556 1.00 17.78 -0.020 C ATOM 4118 CD1 LEU 1 437 33.603 43.782 11.213 1.00 14.07 0.009 C ATOM 4119 CD2 LEU 1 437 34.270 46.183 11.605 1.00 12.60 0.009 C ATOM 4120 C LEU 1 437 37.047 45.717 8.311 1.00 22.56 0.243 C ATOM 4121 O LEU 1 437 37.255 45.071 7.283 1.00 25.24 -0.271 OA ATOM 4122 N PRO 1 438 38.075 46.069 9.099 1.00 25.09 -0.337 N ATOM 4123 CD PRO 1 438 38.015 46.645 10.468 1.00 25.80 0.127 C ATOM 4124 CA PRO 1 438 39.473 45.924 8.676 1.00 23.28 0.179 C ATOM 4125 CB PRO 1 438 40.171 46.946 9.578 1.00 24.34 0.037 C ATOM 4126 CG PRO 1 438 39.457 46.677 10.865 1.00 25.66 0.022 C ATOM 4127 C PRO 1 438 39.991 44.483 8.766 1.00 22.70 0.241 C ATOM 4128 O PRO 1 438 41.196 44.247 8.828 1.00 22.95 -0.271 OA ATOM 4129 N ALA 1 439 39.110 43.476 8.708 1.00 20.13 -0.346 N ATOM 4130 HN ALA 1 439 38.141 43.702 8.610 1.00 0.00 0.163 HD ATOM 4131 CA ALA 1 439 39.523 42.083 8.783 1.00 18.06 0.172 C ATOM 4132 CB ALA 1 439 38.325 41.270 9.122 1.00 18.23 0.042 C ATOM 4133 C ALA 1 439 40.122 41.635 7.443 1.00 20.17 0.240 C ATOM 4134 O ALA 1 439 40.737 40.573 7.320 1.00 22.18 -0.271 OA ATOM 4135 N ASN 1 440 39.993 42.446 6.409 1.00 20.20 -0.346 N ATOM 4136 HN ASN 1 440 39.445 43.275 6.519 1.00 0.00 0.163 HD ATOM 4137 CA ASN 1 440 40.624 42.161 5.130 1.00 21.47 0.185 C ATOM 4138 CB ASN 1 440 40.108 43.120 4.032 1.00 22.61 0.137 C ATOM 4139 CG ASN 1 440 40.223 44.605 4.256 1.00 25.02 0.217 C ATOM 4140 OD1 ASN 1 440 40.269 45.084 5.386 1.00 25.87 -0.274 OA ATOM 4141 ND2 ASN 1 440 40.205 45.355 3.183 1.00 30.37 -0.370 N ATOM 4142 1HD2 ASN 1 440 40.278 46.348 3.272 1.00 0.00 0.159 HD ATOM 4143 2HD2 ASN 1 440 40.118 44.929 2.282 1.00 0.00 0.159 HD ATOM 4144 C ASN 1 440 42.131 42.315 5.323 1.00 21.40 0.241 C ATOM 4145 O ASN 1 440 42.890 41.528 4.737 1.00 23.62 -0.271 OA ATOM 4146 N LEU 1 441 42.583 43.213 6.201 1.00 17.97 -0.346 N ATOM 4147 HN LEU 1 441 41.943 43.826 6.663 1.00 0.00 0.163 HD ATOM 4148 CA LEU 1 441 44.006 43.297 6.483 1.00 19.11 0.177 C ATOM 4149 CB LEU 1 441 44.292 44.483 7.412 1.00 17.91 0.038 C ATOM 4150 CG LEU 1 441 45.741 44.828 7.760 1.00 17.95 -0.020 C ATOM 4151 CD1 LEU 1 441 46.554 45.106 6.509 1.00 18.77 0.009 C ATOM 4152 CD2 LEU 1 441 45.738 46.048 8.648 1.00 15.35 0.009 C ATOM 4153 C LEU 1 441 44.442 41.978 7.117 1.00 19.40 0.241 C ATOM 4154 O LEU 1 441 45.454 41.465 6.648 1.00 25.30 -0.271 OA ATOM 4155 N ILE 1 442 43.701 41.380 8.056 1.00 19.88 -0.346 N ATOM 4156 HN ILE 1 442 42.880 41.867 8.354 1.00 0.00 0.163 HD ATOM 4157 CA ILE 1 442 44.034 40.077 8.650 1.00 19.57 0.180 C ATOM 4158 CB ILE 1 442 42.966 39.679 9.737 1.00 20.26 0.013 C ATOM 4159 CG2 ILE 1 442 42.940 38.171 10.073 1.00 13.20 0.012 C ATOM 4160 CG1 ILE 1 442 43.317 40.561 10.957 1.00 19.77 0.002 C ATOM 4161 CD1 ILE 1 442 42.383 40.325 12.144 1.00 0.00 0.005 C ATOM 4162 C ILE 1 442 44.127 38.988 7.586 1.00 21.02 0.241 C ATOM 4163 O ILE 1 442 45.064 38.176 7.625 1.00 21.24 -0.271 OA ATOM 4164 N GLN 1 443 43.191 38.990 6.638 1.00 18.90 -0.346 N ATOM 4165 HN GLN 1 443 42.445 39.655 6.683 1.00 0.00 0.163 HD ATOM 4166 CA GLN 1 443 43.244 38.033 5.537 1.00 20.38 0.177 C ATOM 4167 CB GLN 1 443 41.964 38.125 4.724 1.00 19.51 0.044 C ATOM 4168 CG GLN 1 443 40.810 37.383 5.385 1.00 24.74 0.105 C ATOM 4169 CD GLN 1 443 40.941 35.859 5.378 1.00 27.99 0.215 C ATOM 4170 OE1 GLN 1 443 41.311 35.226 6.371 1.00 28.00 -0.274 OA ATOM 4171 NE2 GLN 1 443 40.615 35.232 4.257 1.00 27.05 -0.370 N ATOM 4172 1HE2 GLN 1 443 40.686 34.236 4.208 1.00 0.00 0.159 HD ATOM 4173 2HE2 GLN 1 443 40.301 35.759 3.468 1.00 0.00 0.159 HD ATOM 4174 C GLN 1 443 44.471 38.264 4.637 1.00 22.17 0.241 C ATOM 4175 O GLN 1 443 45.073 37.263 4.214 1.00 22.07 -0.271 OA ATOM 4176 N ALA 1 444 44.886 39.520 4.399 1.00 19.54 -0.346 N ATOM 4177 HN ALA 1 444 44.354 40.255 4.819 1.00 0.00 0.163 HD ATOM 4178 CA ALA 1 444 46.050 39.845 3.575 1.00 19.32 0.172 C ATOM 4179 CB ALA 1 444 46.110 41.344 3.329 1.00 13.25 0.042 C ATOM 4180 C ALA 1 444 47.315 39.368 4.305 1.00 23.39 0.240 C ATOM 4181 O ALA 1 444 48.179 38.721 3.688 1.00 27.66 -0.271 OA ATOM 4182 N GLN 1 445 47.373 39.584 5.620 1.00 21.20 -0.346 N ATOM 4183 HN GLN 1 445 46.598 40.076 6.016 1.00 0.00 0.163 HD ATOM 4184 CA GLN 1 445 48.473 39.152 6.477 1.00 19.74 0.177 C ATOM 4185 CB GLN 1 445 48.204 39.644 7.887 1.00 19.94 0.044 C ATOM 4186 CG GLN 1 445 48.413 41.155 8.037 1.00 17.55 0.105 C ATOM 4187 CD GLN 1 445 47.990 41.721 9.383 1.00 18.43 0.215 C ATOM 4188 OE1 GLN 1 445 47.125 41.150 10.051 1.00 16.56 -0.274 OA ATOM 4189 NE2 GLN 1 445 48.561 42.850 9.792 1.00 14.73 -0.370 N ATOM 4190 1HE2 GLN 1 445 48.302 43.245 10.673 1.00 0.00 0.159 HD ATOM 4191 2HE2 GLN 1 445 49.246 43.296 9.215 1.00 0.00 0.159 HD ATOM 4192 C GLN 1 445 48.617 37.633 6.452 1.00 23.84 0.241 C ATOM 4193 O GLN 1 445 49.694 37.133 6.129 1.00 28.33 -0.271 OA ATOM 4194 N ARG 1 446 47.550 36.877 6.708 1.00 23.31 -0.346 N ATOM 4195 HN ARG 1 446 46.703 37.361 6.928 1.00 0.00 0.163 HD ATOM 4196 CA ARG 1 446 47.565 35.417 6.681 1.00 26.86 0.176 C ATOM 4197 CB ARG 1 446 46.158 34.933 7.003 1.00 27.67 0.036 C ATOM 4198 CG ARG 1 446 45.948 34.599 8.465 1.00 28.93 0.023 C ATOM 4199 CD ARG 1 446 44.490 34.624 8.875 1.00 29.90 0.138 C ATOM 4200 NE ARG 1 446 43.571 33.915 7.980 1.00 33.12 -0.227 N ATOM 4201 HE ARG 1 446 42.950 34.434 7.393 1.00 0.00 0.177 HD ATOM 4202 CZ ARG 1 446 43.432 32.593 7.823 1.00 35.92 0.665 C ATOM 4203 NH1 ARG 1 446 44.153 31.722 8.503 1.00 37.27 -0.235 N ATOM 4204 1HH1 ARG 1 446 44.020 30.742 8.358 1.00 0.00 0.174 HD ATOM 4205 2HH1 ARG 1 446 44.832 32.042 9.163 1.00 0.00 0.174 HD ATOM 4206 NH2 ARG 1 446 42.558 32.121 6.942 1.00 39.95 -0.235 N ATOM 4207 1HH2 ARG 1 446 42.452 31.134 6.823 1.00 0.00 0.174 HD ATOM 4208 2HH2 ARG 1 446 42.006 32.753 6.398 1.00 0.00 0.174 HD ATOM 4209 C ARG 1 446 48.034 34.803 5.353 1.00 29.56 0.241 C ATOM 4210 O ARG 1 446 48.499 33.644 5.306 1.00 25.71 -0.271 OA ATOM 4211 N ASP 1 447 47.819 35.560 4.267 1.00 29.39 -0.346 N ATOM 4212 HN ASP 1 447 47.393 36.456 4.393 1.00 0.00 0.163 HD ATOM 4213 CA ASP 1 447 48.183 35.118 2.940 1.00 29.07 0.186 C ATOM 4214 CB ASP 1 447 47.312 35.802 1.903 1.00 30.00 0.147 C ATOM 4215 CG ASP 1 447 47.403 35.124 0.547 1.00 32.77 0.175 C ATOM 4216 OD1 ASP 1 447 47.252 33.885 0.483 1.00 28.93 -0.648 OA ATOM 4217 OD2 ASP 1 447 47.650 35.828 -0.457 1.00 31.57 -0.648 OA ATOM 4218 C ASP 1 447 49.648 35.422 2.673 1.00 33.06 0.241 C ATOM 4219 O ASP 1 447 50.281 34.599 1.998 1.00 35.21 -0.271 OA ATOM 4220 N TYR 1 448 50.166 36.519 3.227 1.00 33.71 -0.346 N ATOM 4221 HN TYR 1 448 49.530 37.106 3.728 1.00 0.00 0.163 HD ATOM 4222 CA TYR 1 448 51.572 36.887 3.137 1.00 30.98 0.180 C ATOM 4223 CB TYR 1 448 51.829 38.297 3.720 1.00 32.43 0.073 C ATOM 4224 CG TYR 1 448 53.145 39.017 3.410 1.00 35.84 -0.056 A ATOM 4225 CD1 TYR 1 448 54.428 38.424 3.582 1.00 35.20 0.010 A ATOM 4226 CE1 TYR 1 448 55.609 39.130 3.308 1.00 33.89 0.037 A ATOM 4227 CD2 TYR 1 448 53.093 40.347 2.955 1.00 36.24 0.010 A ATOM 4228 CE2 TYR 1 448 54.265 41.061 2.677 1.00 40.09 0.037 A ATOM 4229 CZ TYR 1 448 55.528 40.455 2.852 1.00 38.63 0.065 A ATOM 4230 OH TYR 1 448 56.688 41.162 2.541 1.00 42.84 -0.361 OA ATOM 4231 HH TYR 1 448 56.458 42.035 2.251 1.00 0.00 0.217 HD ATOM 4232 C TYR 1 448 52.353 35.866 3.944 1.00 30.25 0.241 C ATOM 4233 O TYR 1 448 53.318 35.324 3.402 1.00 33.16 -0.271 OA ATOM 4234 N PHE 1 449 51.951 35.492 5.156 1.00 31.77 -0.346 N ATOM 4235 HN PHE 1 449 51.064 35.713 5.562 1.00 0.00 0.163 HD ATOM 4236 CA PHE 1 449 52.919 34.697 5.913 1.00 29.84 0.180 C ATOM 4237 CB PHE 1 449 53.069 35.263 7.364 1.00 25.24 0.073 C ATOM 4238 CG PHE 1 449 51.892 35.267 8.314 1.00 20.18 -0.056 A ATOM 4239 CD1 PHE 1 449 51.320 34.084 8.820 1.00 21.12 0.007 A ATOM 4240 CD2 PHE 1 449 51.389 36.487 8.757 1.00 18.70 0.007 A ATOM 4241 CE1 PHE 1 449 50.272 34.112 9.742 1.00 19.63 0.001 A ATOM 4242 CE2 PHE 1 449 50.347 36.535 9.678 1.00 17.17 0.001 A ATOM 4243 CZ PHE 1 449 49.795 35.350 10.165 1.00 17.34 0.000 A ATOM 4244 C PHE 1 449 52.594 33.195 5.988 1.00 32.48 0.241 C ATOM 4245 O PHE 1 449 53.444 32.388 6.397 1.00 37.76 -0.271 OA ATOM 4246 N GLY 1 450 51.370 32.802 5.643 1.00 31.07 -0.351 N ATOM 4247 HN GLY 1 450 50.682 33.456 5.329 1.00 0.00 0.163 HD ATOM 4248 CA GLY 1 450 51.038 31.392 5.728 1.00 29.20 0.225 C ATOM 4249 C GLY 1 450 50.219 30.894 4.568 1.00 28.44 0.236 C ATOM 4250 O GLY 1 450 49.529 29.878 4.738 1.00 30.03 -0.272 OA ATOM 4251 N ALA 1 451 50.252 31.685 3.486 1.00 23.78 -0.347 N ATOM 4252 HN ALA 1 451 50.788 32.521 3.608 1.00 0.00 0.163 HD ATOM 4253 CA ALA 1 451 49.596 31.425 2.212 1.00 22.73 0.172 C ATOM 4254 CB ALA 1 451 50.473 30.439 1.433 1.00 25.97 0.042 C ATOM 4255 C ALA 1 451 48.167 30.909 2.320 1.00 23.80 0.240 C ATOM 4256 O ALA 1 451 47.726 30.132 1.480 1.00 28.07 -0.271 OA ATOM 4257 N HSD 1 452 47.399 31.426 3.278 1.00 22.08 -0.346 N ATOM 4258 HN HSD 1 452 47.761 32.173 3.835 1.00 0.00 0.163 HD ATOM 4259 CA HSD 1 452 46.049 30.923 3.525 1.00 22.40 0.182 C ATOM 4260 CB HSD 1 452 45.609 31.412 4.898 1.00 22.75 0.093 C ATOM 4261 CG HSD 1 452 46.406 30.747 5.962 1.00 23.98 0.030 A ATOM 4262 CD2 HSD 1 452 47.304 31.186 6.874 1.00 25.13 0.143 A ATOM 4263 ND1 HSD 1 452 46.410 29.383 6.038 1.00 25.06 -0.353 N ATOM 4264 HD1 HSD 1 452 45.867 28.761 5.510 1.00 0.00 0.166 HD ATOM 4265 CE1 HSD 1 452 47.258 28.975 6.935 1.00 25.15 0.207 A ATOM 4266 NE2 HSD 1 452 47.817 30.056 7.462 1.00 28.45 -0.254 NA ATOM 4267 C HSD 1 452 44.921 31.184 2.523 1.00 24.01 0.241 C ATOM 4268 O HSD 1 452 43.891 30.519 2.644 1.00 26.56 -0.271 OA ATOM 4269 N THR 1 453 45.186 32.051 1.551 1.00 21.90 -0.344 N ATOM 4270 HN THR 1 453 46.138 32.348 1.625 1.00 0.00 0.163 HD ATOM 4271 CA THR 1 453 44.337 32.583 0.476 1.00 21.34 0.205 C ATOM 4272 CB THR 1 453 43.687 31.459 -0.435 1.00 17.76 0.146 C ATOM 4273 OG1 THR 1 453 42.842 30.512 0.230 1.00 23.91 -0.393 OA ATOM 4274 HG1 THR 1 453 42.531 29.911 -0.434 1.00 0.00 0.210 HD ATOM 4275 CG2 THR 1 453 44.838 30.742 -1.083 1.00 12.51 0.042 C ATOM 4276 C THR 1 453 43.216 33.532 0.882 1.00 25.61 0.243 C ATOM 4277 O THR 1 453 42.785 33.586 2.042 1.00 31.20 -0.271 OA ATOM 4278 N TYR 1 454 42.753 34.334 -0.073 1.00 26.68 -0.346 N ATOM 4279 HN TYR 1 454 43.126 34.257 -0.998 1.00 0.00 0.163 HD ATOM 4280 CA TYR 1 454 41.715 35.317 0.210 1.00 25.66 0.180 C ATOM 4281 CB TYR 1 454 42.405 36.671 0.508 1.00 24.72 0.073 C ATOM 4282 CG TYR 1 454 43.090 37.345 -0.666 1.00 24.18 -0.056 A ATOM 4283 CD1 TYR 1 454 42.350 38.190 -1.526 1.00 28.14 0.010 A ATOM 4284 CE1 TYR 1 454 42.904 38.724 -2.685 1.00 26.96 0.037 A ATOM 4285 CD2 TYR 1 454 44.416 37.065 -1.008 1.00 25.96 0.010 A ATOM 4286 CE2 TYR 1 454 44.988 37.593 -2.169 1.00 25.98 0.037 A ATOM 4287 CZ TYR 1 454 44.224 38.415 -2.994 1.00 27.68 0.065 A ATOM 4288 OH TYR 1 454 44.760 38.919 -4.153 1.00 35.24 -0.361 OA ATOM 4289 HH TYR 1 454 45.659 38.631 -4.237 1.00 0.00 0.217 HD ATOM 4290 C TYR 1 454 40.721 35.427 -0.951 1.00 25.96 0.241 C ATOM 4291 O TYR 1 454 41.010 34.985 -2.061 1.00 22.71 -0.271 OA ATOM 4292 N GLU 1 455 39.569 35.989 -0.647 1.00 28.53 -0.346 N ATOM 4293 HN GLU 1 455 39.472 36.255 0.312 1.00 0.00 0.163 HD ATOM 4294 CA GLU 1 455 38.481 36.235 -1.577 1.00 30.71 0.177 C ATOM 4295 CB GLU 1 455 37.122 35.982 -0.982 1.00 31.17 0.045 C ATOM 4296 CG GLU 1 455 36.767 34.591 -0.585 1.00 36.32 0.116 C ATOM 4297 CD GLU 1 455 35.543 34.607 0.307 1.00 40.82 0.172 C ATOM 4298 OE1 GLU 1 455 35.644 35.075 1.468 1.00 44.99 -0.648 OA ATOM 4299 OE2 GLU 1 455 34.478 34.156 -0.152 1.00 39.88 -0.648 OA ATOM 4300 C GLU 1 455 38.485 37.709 -1.928 1.00 32.58 0.241 C ATOM 4301 O GLU 1 455 38.836 38.562 -1.097 1.00 34.17 -0.271 OA ATOM 4302 N LEU 1 456 38.025 37.958 -3.143 1.00 32.97 -0.346 N ATOM 4303 HN LEU 1 456 37.804 37.182 -3.733 1.00 0.00 0.163 HD ATOM 4304 CA LEU 1 456 37.826 39.296 -3.661 1.00 29.88 0.177 C ATOM 4305 CB LEU 1 456 37.915 39.217 -5.191 1.00 33.02 0.038 C ATOM 4306 CG LEU 1 456 39.126 39.800 -5.991 1.00 32.95 -0.020 C ATOM 4307 CD1 LEU 1 456 40.382 39.828 -5.146 1.00 27.75 0.009 C ATOM 4308 CD2 LEU 1 456 39.256 39.010 -7.288 1.00 36.31 0.009 C ATOM 4309 C LEU 1 456 36.441 39.659 -3.162 1.00 25.82 0.241 C ATOM 4310 O LEU 1 456 35.556 38.822 -2.995 1.00 24.36 -0.271 OA ATOM 4311 N LEU 1 457 36.234 40.917 -2.894 1.00 30.33 -0.346 N ATOM 4312 HN LEU 1 457 36.971 41.575 -3.050 1.00 0.00 0.163 HD ATOM 4313 CA LEU 1 457 34.954 41.391 -2.371 1.00 33.02 0.177 C ATOM 4314 CB LEU 1 457 35.176 42.840 -2.014 1.00 32.65 0.038 C ATOM 4315 CG LEU 1 457 34.463 43.541 -0.874 1.00 33.24 -0.020 C ATOM 4316 CD1 LEU 1 457 34.045 42.614 0.248 1.00 33.99 0.009 C ATOM 4317 CD2 LEU 1 457 35.442 44.591 -0.390 1.00 30.48 0.009 C ATOM 4318 C LEU 1 457 33.838 41.179 -3.399 1.00 38.33 0.241 C ATOM 4319 O LEU 1 457 32.695 40.956 -2.987 1.00 40.33 -0.271 OA ATOM 4320 N ALA 1 458 34.136 41.260 -4.705 1.00 40.92 -0.346 N ATOM 4321 HN ALA 1 458 35.064 41.554 -4.935 1.00 0.00 0.163 HD ATOM 4322 CA ALA 1 458 33.183 40.944 -5.777 1.00 41.34 0.172 C ATOM 4323 CB ALA 1 458 33.337 41.939 -6.929 1.00 41.13 0.042 C ATOM 4324 C ALA 1 458 33.600 39.532 -6.204 1.00 44.16 0.240 C ATOM 4325 O ALA 1 458 34.696 39.300 -6.717 1.00 46.29 -0.271 OA ATOM 4326 N LYS 1 459 32.653 38.633 -6.029 1.00 47.84 -0.346 N ATOM 4327 HN LYS 1 459 31.781 39.048 -5.769 1.00 0.00 0.163 HD ATOM 4328 CA LYS 1 459 32.754 37.174 -6.172 1.00 50.05 0.176 C ATOM 4329 CB LYS 1 459 33.346 36.679 -7.537 1.00 54.40 0.035 C ATOM 4330 CG LYS 1 459 33.274 35.138 -7.720 1.00 55.80 0.004 C ATOM 4331 CD LYS 1 459 32.536 34.650 -8.973 1.00 58.76 0.027 C ATOM 4332 CE LYS 1 459 33.422 33.889 -9.965 1.00 57.95 0.229 C ATOM 4333 NZ LYS 1 459 34.511 34.742 -10.531 1.00 59.17 -0.079 N ATOM 4334 HZ1 LYS 1 459 35.081 34.181 -11.195 1.00 0.00 0.274 HD ATOM 4335 HZ2 LYS 1 459 34.092 35.552 -11.032 1.00 0.00 0.274 HD ATOM 4336 HZ3 LYS 1 459 35.117 35.087 -9.760 1.00 0.00 0.274 HD ATOM 4337 C LYS 1 459 33.639 36.625 -5.068 1.00 48.05 0.243 C ATOM 4338 O LYS 1 459 34.788 36.224 -5.260 1.00 48.97 -0.271 OA ATOM 4339 N PRO 1 460 33.057 36.572 -3.861 1.00 48.54 -0.337 N ATOM 4340 CD PRO 1 460 32.190 37.569 -3.201 1.00 50.30 0.127 C ATOM 4341 CA PRO 1 460 33.300 35.482 -2.923 1.00 48.29 0.179 C ATOM 4342 CB PRO 1 460 32.291 35.757 -1.811 1.00 48.25 0.037 C ATOM 4343 CG PRO 1 460 31.283 36.640 -2.461 1.00 49.83 0.022 C ATOM 4344 C PRO 1 460 33.167 34.113 -3.597 1.00 48.00 0.241 C ATOM 4345 O PRO 1 460 32.352 33.934 -4.518 1.00 52.33 -0.271 OA ATOM 4346 N GLY 1 461 33.999 33.186 -3.147 1.00 42.53 -0.351 N ATOM 4347 HN GLY 1 461 34.628 33.422 -2.406 1.00 0.00 0.163 HD ATOM 4348 CA GLY 1 461 34.012 31.853 -3.703 1.00 41.92 0.225 C ATOM 4349 C GLY 1 461 35.354 31.590 -4.343 1.00 40.56 0.236 C ATOM 4350 O GLY 1 461 35.938 30.542 -4.076 1.00 40.53 -0.272 OA ATOM 4351 N GLN 1 462 35.865 32.514 -5.155 1.00 41.66 -0.346 N ATOM 4352 HN GLN 1 462 35.315 33.322 -5.367 1.00 0.00 0.163 HD ATOM 4353 CA GLN 1 462 37.199 32.370 -5.735 1.00 42.60 0.177 C ATOM 4354 CB GLN 1 462 37.439 33.341 -6.881 1.00 45.40 0.044 C ATOM 4355 CG GLN 1 462 36.732 33.047 -8.183 1.00 52.75 0.105 C ATOM 4356 CD GLN 1 462 37.460 33.697 -9.354 1.00 56.55 0.215 C ATOM 4357 OE1 GLN 1 462 37.657 34.912 -9.392 1.00 61.77 -0.274 OA ATOM 4358 NE2 GLN 1 462 37.933 32.926 -10.325 1.00 55.05 -0.370 N ATOM 4359 1HE2 GLN 1 462 38.412 33.341 -11.098 1.00 0.00 0.159 HD ATOM 4360 2HE2 GLN 1 462 37.807 31.935 -10.277 1.00 0.00 0.159 HD ATOM 4361 C GLN 1 462 38.232 32.679 -4.655 1.00 43.84 0.241 C ATOM 4362 O GLN 1 462 38.024 33.621 -3.886 1.00 45.70 -0.271 OA ATOM 4363 N PHE 1 463 39.346 31.963 -4.608 1.00 43.48 -0.346 N ATOM 4364 HN PHE 1 463 39.465 31.243 -5.292 1.00 0.00 0.163 HD ATOM 4365 CA PHE 1 463 40.384 32.191 -3.606 1.00 39.66 0.180 C ATOM 4366 CB PHE 1 463 40.446 31.030 -2.604 1.00 36.56 0.073 C ATOM 4367 CG PHE 1 463 39.347 31.107 -1.560 1.00 37.83 -0.056 A ATOM 4368 CD1 PHE 1 463 38.061 30.565 -1.798 1.00 35.92 0.007 A ATOM 4369 CD2 PHE 1 463 39.600 31.710 -0.311 1.00 36.47 0.007 A ATOM 4370 CE1 PHE 1 463 37.062 30.620 -0.824 1.00 32.82 0.001 A ATOM 4371 CE2 PHE 1 463 38.587 31.760 0.658 1.00 37.18 0.001 A ATOM 4372 CZ PHE 1 463 37.324 31.217 0.404 1.00 32.05 0.000 A ATOM 4373 C PHE 1 463 41.695 32.333 -4.343 1.00 40.27 0.241 C ATOM 4374 O PHE 1 463 42.070 31.526 -5.201 1.00 44.75 -0.271 OA ATOM 4375 N ILE 1 464 42.322 33.440 -4.021 1.00 41.09 -0.346 N ATOM 4376 HN ILE 1 464 41.899 33.964 -3.282 1.00 0.00 0.163 HD ATOM 4377 CA ILE 1 464 43.543 33.929 -4.649 1.00 38.06 0.180 C ATOM 4378 CB ILE 1 464 43.423 35.459 -5.043 1.00 36.73 0.013 C ATOM 4379 CG2 ILE 1 464 44.460 35.771 -6.116 1.00 38.94 0.012 C ATOM 4380 CG1 ILE 1 464 42.011 35.816 -5.554 1.00 36.21 0.002 C ATOM 4381 CD1 ILE 1 464 41.878 37.290 -5.939 1.00 0.00 0.005 C ATOM 4382 C ILE 1 464 44.671 33.790 -3.615 1.00 36.18 0.241 C ATOM 4383 O ILE 1 464 44.432 33.723 -2.405 1.00 34.78 -0.271 OA ATOM 4384 N HSD 1 465 45.897 33.690 -4.085 1.00 31.98 -0.346 N ATOM 4385 HN HSD 1 465 46.004 33.505 -5.062 1.00 0.00 0.163 HD ATOM 4386 CA HSD 1 465 47.074 33.838 -3.244 1.00 30.71 0.182 C ATOM 4387 CB HSD 1 465 47.799 32.505 -3.006 1.00 28.82 0.093 C ATOM 4388 CG HSD 1 465 49.199 32.616 -2.479 1.00 28.13 0.030 A ATOM 4389 CD2 HSD 1 465 50.338 32.100 -2.971 1.00 30.06 0.143 A ATOM 4390 ND1 HSD 1 465 49.617 33.344 -1.385 1.00 30.20 -0.353 N ATOM 4391 HD1 HSD 1 465 49.055 33.860 -0.770 1.00 0.00 0.166 HD ATOM 4392 CE1 HSD 1 465 50.925 33.292 -1.213 1.00 29.77 0.207 A ATOM 4393 NE2 HSD 1 465 51.373 32.529 -2.178 1.00 34.80 -0.254 NA ATOM 4394 C HSD 1 465 47.935 34.769 -4.095 1.00 32.66 0.241 C ATOM 4395 O HSD 1 465 48.144 34.523 -5.283 1.00 38.62 -0.271 OA ATOM 4396 N THR 1 466 48.380 35.862 -3.519 1.00 32.19 -0.344 N ATOM 4397 HN THR 1 466 48.094 36.009 -2.572 1.00 0.00 0.163 HD ATOM 4398 CA THR 1 466 49.243 36.838 -4.176 1.00 31.50 0.205 C ATOM 4399 CB THR 1 466 48.712 38.224 -3.775 1.00 30.07 0.146 C ATOM 4400 OG1 THR 1 466 47.411 38.307 -4.363 1.00 28.95 -0.393 OA ATOM 4401 HG1 THR 1 466 47.060 39.156 -4.130 1.00 0.00 0.210 HD ATOM 4402 CG2 THR 1 466 49.552 39.381 -4.232 1.00 27.62 0.042 C ATOM 4403 C THR 1 466 50.671 36.595 -3.716 1.00 33.79 0.243 C ATOM 4404 O THR 1 466 50.869 36.154 -2.578 1.00 30.36 -0.271 OA ATOM 4405 N ASN 1 467 51.650 36.789 -4.596 1.00 38.98 -0.345 N ATOM 4406 HN ASN 1 467 51.436 36.984 -5.553 1.00 0.00 0.163 HD ATOM 4407 CA ASN 1 467 53.039 36.717 -4.166 1.00 44.23 0.185 C ATOM 4408 CB ASN 1 467 53.994 36.360 -5.314 1.00 50.08 0.137 C ATOM 4409 CG ASN 1 467 55.447 36.359 -4.847 1.00 55.97 0.217 C ATOM 4410 OD1 ASN 1 467 55.744 35.987 -3.705 1.00 60.16 -0.274 OA ATOM 4411 ND2 ASN 1 467 56.391 36.841 -5.639 1.00 60.17 -0.370 N ATOM 4412 1HD2 ASN 1 467 57.343 36.840 -5.333 1.00 0.00 0.159 HD ATOM 4413 2HD2 ASN 1 467 56.146 37.203 -6.538 1.00 0.00 0.159 HD ATOM 4414 C ASN 1 467 53.272 38.146 -3.719 1.00 42.28 0.241 C ATOM 4415 O ASN 1 467 53.428 39.071 -4.506 1.00 44.87 -0.271 OA ATOM 4416 N TRP 1 468 53.099 38.310 -2.429 1.00 41.76 -0.346 N ATOM 4417 HN TRP 1 468 52.875 37.518 -1.862 1.00 0.00 0.163 HD ATOM 4418 CA TRP 1 468 53.227 39.610 -1.824 1.00 44.57 0.181 C ATOM 4419 CB TRP 1 468 52.653 39.597 -0.410 1.00 40.65 0.075 C ATOM 4420 CG TRP 1 468 51.178 39.425 -0.266 1.00 33.66 -0.028 A ATOM 4421 CD2 TRP 1 468 50.199 40.472 -0.279 1.00 29.89 -0.002 A ATOM 4422 CE2 TRP 1 468 48.937 39.847 -0.103 1.00 28.34 0.042 A ATOM 4423 CE3 TRP 1 468 50.251 41.876 -0.428 1.00 28.84 0.014 C ATOM 4424 CD1 TRP 1 468 50.507 38.252 -0.087 1.00 34.05 0.096 A ATOM 4425 NE1 TRP 1 468 49.162 38.506 0.014 1.00 31.95 -0.365 N ATOM 4426 HE1 TRP 1 468 48.491 37.805 0.150 1.00 0.00 0.165 HD ATOM 4427 CZ2 TRP 1 468 47.735 40.581 -0.068 1.00 30.46 0.030 A ATOM 4428 CZ3 TRP 1 468 49.055 42.603 -0.395 1.00 31.21 0.001 A ATOM 4429 CH2 TRP 1 468 47.810 41.955 -0.217 1.00 32.18 0.002 A ATOM 4430 C TRP 1 468 54.681 40.043 -1.750 1.00 51.09 0.241 C ATOM 4431 O TRP 1 468 54.959 41.232 -1.918 1.00 49.93 -0.271 OA ATOM 4432 N THR 1 469 55.567 39.058 -1.521 1.00 58.46 -0.344 N ATOM 4433 HN THR 1 469 55.216 38.123 -1.583 1.00 0.00 0.163 HD ATOM 4434 CA THR 1 469 56.979 39.287 -1.195 1.00 64.75 0.205 C ATOM 4435 CB THR 1 469 57.667 37.847 -1.148 1.00 65.69 0.146 C ATOM 4436 OG1 THR 1 469 58.488 37.845 0.038 1.00 66.78 -0.393 OA ATOM 4437 HG1 THR 1 469 58.904 36.994 0.080 1.00 0.00 0.210 HD ATOM 4438 CG2 THR 1 469 58.491 37.473 -2.390 1.00 65.59 0.042 C ATOM 4439 C THR 1 469 57.708 40.297 -2.111 1.00 69.20 0.243 C ATOM 4440 O THR 1 469 58.413 41.200 -1.610 1.00 70.16 -0.271 OA ATOM 4441 N GLY 1 470 57.422 40.225 -3.413 1.00 70.40 -0.350 N ATOM 4442 HN GLY 1 470 56.768 39.538 -3.729 1.00 0.00 0.163 HD ATOM 4443 CA GLY 1 470 58.039 41.119 -4.364 1.00 72.38 0.225 C ATOM 4444 C GLY 1 470 57.241 41.098 -5.638 1.00 73.11 0.236 C ATOM 4445 O GLY 1 470 56.964 40.026 -6.182 1.00 73.60 -0.272 OA ATOM 4446 N HSD 1 471 56.871 42.292 -6.073 1.00 72.49 -0.346 N ATOM 4447 HN HSD 1 471 57.143 43.093 -5.539 1.00 0.00 0.163 HD ATOM 4448 CA HSD 1 471 56.091 42.465 -7.290 1.00 73.14 0.182 C ATOM 4449 CB HSD 1 471 54.945 43.419 -6.951 1.00 73.27 0.093 C ATOM 4450 CG HSD 1 471 53.858 43.505 -7.983 1.00 76.43 0.030 A ATOM 4451 CD2 HSD 1 471 53.239 42.557 -8.735 1.00 76.88 0.143 A ATOM 4452 ND1 HSD 1 471 53.192 44.680 -8.260 1.00 77.44 -0.353 N ATOM 4453 HD1 HSD 1 471 53.382 45.567 -7.889 1.00 0.00 0.166 HD ATOM 4454 CE1 HSD 1 471 52.214 44.472 -9.128 1.00 77.69 0.207 A ATOM 4455 NE2 HSD 1 471 52.227 43.183 -9.425 1.00 78.70 -0.254 NA ATOM 4456 C HSD 1 471 57.032 43.017 -8.370 1.00 74.32 0.241 C ATOM 4457 O HSD 1 471 56.724 43.977 -9.087 1.00 73.68 -0.271 OA ATOM 4458 N GLY 1 472 58.209 42.398 -8.428 1.00 74.13 -0.351 N ATOM 4459 HN GLY 1 472 58.331 41.622 -7.809 1.00 0.00 0.163 HD ATOM 4460 CA GLY 1 472 59.290 42.786 -9.322 1.00 75.78 0.225 C ATOM 4461 C GLY 1 472 60.603 42.503 -8.605 1.00 76.96 0.235 C ATOM 4462 O GLY 1 472 60.650 42.681 -7.376 1.00 76.72 -0.272 OA ATOM 4463 N GLY 1 473 61.621 42.136 -9.387 1.00 77.86 -0.350 N ATOM 4464 HN GLY 1 473 61.472 42.165 -10.375 1.00 0.00 0.163 HD ATOM 4465 CA GLY 1 473 62.909 41.706 -8.862 1.00 77.60 0.235 C ATOM 4466 C GLY 1 473 62.945 40.188 -8.723 1.00 77.87 0.191 C ATOM 4467 O1 GLY 1 473 61.948 39.545 -9.049 1.00 0.00 -0.619 OA ATOM 4468 OXT GLY 1 473 63.969 39.662 -8.290 1.00 0.00 -0.619 OA TER 4469 GLY 1 473 ATOM 1 N ALA A 1 71.121 1.923 7.746 1.00 51.62 -0.058 N ATOM 2 HN1 ALA A 1 70.532 1.353 8.353 1.00 0.00 0.276 HD ATOM 3 HN2 ALA A 1 71.884 1.405 7.310 1.00 0.00 0.276 HD ATOM 4 HN3 ALA A 1 70.663 2.211 6.881 1.00 0.00 0.276 HD ATOM 5 CA ALA A 1 71.574 3.059 8.590 1.00 51.96 0.255 C ATOM 6 C ALA A 1 72.458 3.914 7.680 1.00 54.69 0.259 C ATOM 7 O ALA A 1 73.492 3.430 7.222 1.00 56.79 -0.271 OA ATOM 8 CB ALA A 1 72.365 2.514 9.772 1.00 48.65 0.042 C ATOM 9 N GLN A 2 72.022 5.146 7.389 1.00 54.45 -0.338 N ATOM 10 HN GLN A 2 71.164 5.450 7.848 1.00 0.00 0.164 HD ATOM 11 CA GLN A 2 72.657 6.103 6.474 1.00 47.43 0.160 C ATOM 12 C GLN A 2 72.084 7.474 6.828 1.00 43.03 0.251 C ATOM 13 O GLN A 2 72.826 8.437 6.998 1.00 41.73 -0.271 OA ATOM 14 CB GLN A 2 72.294 5.774 5.026 1.00 49.82 0.042 C ATOM 15 CG GLN A 2 73.125 6.453 3.962 1.00 54.95 0.090 C ATOM 16 CD GLN A 2 74.247 5.547 3.503 1.00 58.80 0.227 C ATOM 17 OE1 GLN A 2 74.288 5.186 2.330 1.00 62.09 -0.273 OA ATOM 18 NE2 GLN A 2 75.162 5.110 4.358 1.00 61.09 -0.369 N ATOM 19 1HE2 GLN A 2 75.918 4.499 4.049 1.00 0.00 0.159 HD ATOM 20 2HE2 GLN A 2 75.128 5.410 5.332 1.00 0.00 0.159 HD ATOM 21 N ALA A 3 70.755 7.538 6.922 1.00 40.62 -0.338 N ATOM 22 HN ALA A 3 70.213 6.693 6.744 1.00 0.00 0.164 HD ATOM 23 CA ALA A 3 70.041 8.766 7.269 1.00 38.33 0.159 C ATOM 24 C ALA A 3 70.025 9.031 8.777 1.00 37.80 0.251 C ATOM 25 O ALA A 3 69.900 8.116 9.607 1.00 41.41 -0.271 OA ATOM 26 CB ALA A 3 68.627 8.661 6.734 1.00 33.54 0.034 C ATOM 27 N ASP A 4 70.244 10.290 9.097 1.00 37.53 -0.337 N ATOM 28 HN ASP A 4 70.462 10.951 8.352 1.00 0.00 0.164 HD ATOM 29 CA ASP A 4 70.188 10.779 10.467 1.00 37.41 0.170 C ATOM 30 C ASP A 4 68.741 10.924 10.936 1.00 37.03 0.251 C ATOM 31 O ASP A 4 68.473 10.783 12.128 1.00 36.64 -0.271 OA ATOM 32 CB ASP A 4 70.861 12.146 10.595 1.00 36.22 0.129 C ATOM 33 CG ASP A 4 72.335 12.091 10.296 1.00 38.99 0.188 C ATOM 34 OD1 ASP A 4 73.106 11.626 11.162 1.00 41.04 -0.647 OA ATOM 35 OD2 ASP A 4 72.727 12.511 9.194 1.00 39.65 -0.647 OA ATOM 36 N ILE A 5 67.810 11.257 10.036 1.00 34.33 -0.338 N ATOM 37 HN ILE A 5 68.073 11.356 9.055 1.00 0.00 0.164 HD ATOM 38 CA ILE A 5 66.433 11.480 10.431 1.00 31.96 0.159 C ATOM 39 C ILE A 5 65.534 11.219 9.223 1.00 29.96 0.251 C ATOM 40 O ILE A 5 66.018 11.226 8.085 1.00 32.95 -0.271 OA ATOM 41 CB ILE A 5 66.379 12.952 10.995 1.00 30.81 0.029 C ATOM 42 CG1 ILE A 5 64.991 13.234 11.545 1.00 31.18 0.002 C ATOM 43 CG2 ILE A 5 66.751 13.964 9.923 1.00 32.51 0.002 C ATOM 44 CD1 ILE A 5 65.032 14.310 12.607 1.00 34.29 0.000 C ATOM 45 N ALA A 6 64.273 10.916 9.459 1.00 27.59 -0.338 N ATOM 46 HN ALA A 6 63.971 10.805 10.427 1.00 0.00 0.164 HD ATOM 47 CA ALA A 6 63.293 10.733 8.401 1.00 24.49 0.159 C ATOM 48 C ALA A 6 62.185 11.748 8.629 1.00 25.35 0.251 C ATOM 49 O ALA A 6 61.940 12.098 9.792 1.00 29.87 -0.271 OA ATOM 50 CB ALA A 6 62.737 9.329 8.473 1.00 23.13 0.034 C ATOM 51 N LEU A 7 61.508 12.219 7.596 1.00 25.57 -0.338 N ATOM 52 HN LEU A 7 61.744 11.860 6.671 1.00 0.00 0.164 HD ATOM 53 CA LEU A 7 60.442 13.221 7.688 1.00 22.55 0.159 C ATOM 54 C LEU A 7 59.375 12.557 6.845 1.00 22.06 0.251 C ATOM 55 O LEU A 7 59.666 12.144 5.721 1.00 23.68 -0.271 OA ATOM 56 CB LEU A 7 60.913 14.545 7.055 1.00 22.06 0.032 C ATOM 57 CG LEU A 7 60.181 15.906 6.929 1.00 23.93 0.002 C ATOM 58 CD1 LEU A 7 58.738 15.735 6.521 1.00 23.04 0.000 C ATOM 59 CD2 LEU A 7 60.301 16.630 8.240 1.00 25.59 0.000 C ATOM 60 N ILE A 8 58.186 12.390 7.387 1.00 27.29 -0.338 N ATOM 61 HN ILE A 8 58.051 12.636 8.368 1.00 0.00 0.164 HD ATOM 62 CA ILE A 8 57.062 11.866 6.632 1.00 26.29 0.159 C ATOM 63 C ILE A 8 56.149 13.073 6.480 1.00 25.95 0.251 C ATOM 64 O ILE A 8 55.879 13.738 7.490 1.00 25.31 -0.271 OA ATOM 65 CB ILE A 8 56.280 10.744 7.375 1.00 26.20 0.029 C ATOM 66 CG1 ILE A 8 57.193 9.580 7.773 1.00 28.49 0.002 C ATOM 67 CG2 ILE A 8 55.189 10.240 6.428 1.00 24.26 0.002 C ATOM 68 CD1 ILE A 8 56.460 8.396 8.374 1.00 30.51 0.000 C ATOM 69 N GLY A 9 55.754 13.334 5.231 1.00 28.64 -0.336 N ATOM 70 HN GLY A 9 56.109 12.751 4.473 1.00 0.00 0.164 HD ATOM 71 CA GLY A 9 54.834 14.421 4.907 1.00 30.49 0.189 C ATOM 72 C GLY A 9 55.459 15.467 4.000 1.00 32.80 0.253 C ATOM 73 O GLY A 9 55.969 16.504 4.439 1.00 32.34 -0.270 OA ATOM 74 N LEU A 10 55.343 15.242 2.696 1.00 34.42 -0.337 N ATOM 75 HN LEU A 10 54.794 14.448 2.368 1.00 0.00 0.164 HD ATOM 76 CA LEU A 10 55.993 16.119 1.729 1.00 33.74 0.159 C ATOM 77 C LEU A 10 55.162 17.273 1.156 1.00 33.78 0.251 C ATOM 78 O LEU A 10 55.039 17.473 -0.051 1.00 37.75 -0.271 OA ATOM 79 CB LEU A 10 56.563 15.242 0.600 1.00 28.59 0.032 C ATOM 80 CG LEU A 10 57.629 14.208 0.971 1.00 27.09 0.002 C ATOM 81 CD1 LEU A 10 58.215 13.680 -0.318 1.00 26.38 0.000 C ATOM 82 CD2 LEU A 10 58.727 14.816 1.825 1.00 23.20 0.000 C ATOM 83 N ALA A 11 54.534 18.043 2.029 1.00 34.05 -0.338 N ATOM 84 HN ALA A 11 54.465 17.750 3.004 1.00 0.00 0.164 HD ATOM 85 CA ALA A 11 53.936 19.314 1.608 1.00 32.90 0.159 C ATOM 86 C ALA A 11 55.135 20.287 1.562 1.00 34.30 0.251 C ATOM 87 O ALA A 11 56.265 19.908 1.915 1.00 35.13 -0.271 OA ATOM 88 CB ALA A 11 52.896 19.753 2.634 1.00 31.49 0.034 C ATOM 89 N VAL A 12 54.920 21.553 1.220 1.00 35.77 -0.338 N ATOM 90 HN VAL A 12 53.966 21.863 1.036 1.00 0.00 0.164 HD ATOM 91 CA VAL A 12 56.025 22.521 1.099 1.00 34.11 0.159 C ATOM 92 C VAL A 12 56.750 22.723 2.443 1.00 32.87 0.251 C ATOM 93 O VAL A 12 57.977 22.842 2.451 1.00 33.72 -0.271 OA ATOM 94 CB VAL A 12 55.530 23.908 0.602 1.00 31.88 0.029 C ATOM 95 CG1 VAL A 12 56.731 24.669 0.079 1.00 26.09 0.002 C ATOM 96 CG2 VAL A 12 54.449 23.762 -0.464 1.00 33.52 0.002 C ATOM 97 N MET A 13 56.025 22.727 3.563 1.00 31.96 -0.337 N ATOM 98 HN MET A 13 55.009 22.670 3.487 1.00 0.00 0.164 HD ATOM 99 CA MET A 13 56.627 22.810 4.902 1.00 33.32 0.160 C ATOM 100 C MET A 13 57.640 21.692 5.135 1.00 29.97 0.251 C ATOM 101 O MET A 13 58.754 21.979 5.558 1.00 33.05 -0.271 OA ATOM 102 CB MET A 13 55.562 22.708 5.999 1.00 37.58 0.043 C ATOM 103 CG MET A 13 54.967 23.997 6.528 1.00 42.24 0.060 C ATOM 104 SD MET A 13 56.090 24.886 7.625 1.00 47.21 -0.139 SA ATOM 105 CE MET A 13 55.644 24.186 9.212 1.00 46.01 0.069 C ATOM 106 N GLY A 14 57.269 20.461 4.785 1.00 26.94 -0.336 N ATOM 107 HN GLY A 14 56.344 20.342 4.371 1.00 0.00 0.164 HD ATOM 108 CA GLY A 14 58.093 19.279 4.953 1.00 24.08 0.189 C ATOM 109 C GLY A 14 59.332 19.347 4.100 1.00 25.46 0.253 C ATOM 110 O GLY A 14 60.450 19.203 4.599 1.00 24.48 -0.270 OA ATOM 111 N GLN A 15 59.121 19.641 2.821 1.00 23.75 -0.337 N ATOM 112 HN GLN A 15 58.164 19.801 2.508 1.00 0.00 0.164 HD ATOM 113 CA GLN A 15 60.200 19.744 1.849 1.00 24.41 0.160 C ATOM 114 C GLN A 15 61.224 20.780 2.269 1.00 25.25 0.251 C ATOM 115 O GLN A 15 62.426 20.484 2.234 1.00 25.33 -0.271 OA ATOM 116 CB GLN A 15 59.703 20.156 0.475 1.00 26.87 0.042 C ATOM 117 CG GLN A 15 58.729 19.241 -0.223 1.00 33.19 0.090 C ATOM 118 CD GLN A 15 58.474 19.784 -1.598 1.00 35.86 0.227 C ATOM 119 OE1 GLN A 15 58.189 20.964 -1.765 1.00 42.11 -0.273 OA ATOM 120 NE2 GLN A 15 58.614 18.972 -2.622 1.00 39.76 -0.369 N ATOM 121 1HE2 GLN A 15 58.851 17.990 -2.483 1.00 0.00 0.159 HD ATOM 122 2HE2 GLN A 15 58.441 19.341 -3.557 1.00 0.00 0.159 HD ATOM 123 N ASN A 16 60.763 21.950 2.704 1.00 25.38 -0.337 N ATOM 124 HN ASN A 16 59.756 22.107 2.751 1.00 0.00 0.164 HD ATOM 125 CA ASN A 16 61.675 23.010 3.115 1.00 28.05 0.169 C ATOM 126 C ASN A 16 62.495 22.628 4.343 1.00 29.14 0.251 C ATOM 127 O ASN A 16 63.702 22.888 4.389 1.00 28.92 -0.271 OA ATOM 128 CB ASN A 16 60.902 24.301 3.399 1.00 30.00 0.119 C ATOM 129 CG ASN A 16 60.566 25.039 2.111 1.00 32.34 0.230 C ATOM 130 OD1 ASN A 16 61.300 25.018 1.116 1.00 30.21 -0.273 OA ATOM 131 ND2 ASN A 16 59.436 25.721 2.104 1.00 35.22 -0.369 N ATOM 132 1HD2 ASN A 16 59.211 26.216 1.241 1.00 0.00 0.159 HD ATOM 133 2HD2 ASN A 16 58.831 25.738 2.925 1.00 0.00 0.159 HD ATOM 134 N LEU A 17 61.888 21.945 5.305 1.00 28.80 -0.338 N ATOM 135 HN LEU A 17 60.899 21.723 5.193 1.00 0.00 0.164 HD ATOM 136 CA LEU A 17 62.566 21.498 6.512 1.00 28.36 0.159 C ATOM 137 C LEU A 17 63.606 20.437 6.146 1.00 28.54 0.251 C ATOM 138 O LEU A 17 64.720 20.480 6.676 1.00 28.78 -0.271 OA ATOM 139 CB LEU A 17 61.497 20.964 7.471 1.00 29.91 0.032 C ATOM 140 CG LEU A 17 61.557 21.324 8.957 1.00 29.00 0.002 C ATOM 141 CD1 LEU A 17 61.809 22.807 9.178 1.00 28.67 0.000 C ATOM 142 CD2 LEU A 17 60.215 20.936 9.564 1.00 29.98 0.000 C ATOM 143 N ILE A 18 63.308 19.524 5.225 1.00 28.12 -0.338 N ATOM 144 HN ILE A 18 62.372 19.531 4.820 1.00 0.00 0.164 HD ATOM 145 CA ILE A 18 64.255 18.514 4.767 1.00 28.69 0.159 C ATOM 146 C ILE A 18 65.457 19.219 4.134 1.00 29.48 0.251 C ATOM 147 O ILE A 18 66.592 18.940 4.516 1.00 34.44 -0.271 OA ATOM 148 CB ILE A 18 63.601 17.553 3.724 1.00 26.73 0.029 C ATOM 149 CG1 ILE A 18 62.544 16.705 4.420 1.00 24.55 0.002 C ATOM 150 CG2 ILE A 18 64.647 16.636 3.107 1.00 28.49 0.002 C ATOM 151 CD1 ILE A 18 61.751 15.813 3.500 1.00 26.05 0.000 C ATOM 152 N LEU A 19 65.217 20.136 3.206 1.00 27.93 -0.338 N ATOM 153 HN LEU A 19 64.246 20.304 2.942 1.00 0.00 0.164 HD ATOM 154 CA LEU A 19 66.251 20.920 2.538 1.00 25.85 0.159 C ATOM 155 C LEU A 19 67.098 21.701 3.570 1.00 23.79 0.251 C ATOM 156 O LEU A 19 68.332 21.618 3.537 1.00 23.03 -0.271 OA ATOM 157 CB LEU A 19 65.524 21.838 1.515 1.00 26.07 0.032 C ATOM 158 CG LEU A 19 65.399 21.515 -0.015 1.00 24.49 0.002 C ATOM 159 CD1 LEU A 19 65.465 20.038 -0.291 1.00 26.27 0.000 C ATOM 160 CD2 LEU A 19 64.068 22.022 -0.528 1.00 21.03 0.000 C ATOM 161 N ASN A 20 66.483 22.361 4.539 1.00 25.06 -0.337 N ATOM 162 HN ASN A 20 65.463 22.374 4.534 1.00 0.00 0.164 HD ATOM 163 CA ASN A 20 67.173 23.075 5.621 1.00 27.12 0.169 C ATOM 164 C ASN A 20 68.087 22.119 6.401 1.00 27.02 0.251 C ATOM 165 O ASN A 20 69.269 22.427 6.634 1.00 32.19 -0.271 OA ATOM 166 CB ASN A 20 66.146 23.710 6.588 1.00 29.28 0.119 C ATOM 167 CG ASN A 20 66.710 24.686 7.639 1.00 33.50 0.230 C ATOM 168 OD1 ASN A 20 67.896 24.663 8.004 1.00 33.10 -0.273 OA ATOM 169 ND2 ASN A 20 65.888 25.547 8.215 1.00 30.52 -0.369 N ATOM 170 1HD2 ASN A 20 66.261 26.193 8.911 1.00 0.00 0.159 HD ATOM 171 2HD2 ASN A 20 64.913 25.566 7.915 1.00 0.00 0.159 HD ATOM 172 N MET A 21 67.595 20.931 6.745 1.00 28.46 -0.337 N ATOM 173 HN MET A 21 66.628 20.711 6.505 1.00 0.00 0.164 HD ATOM 174 CA MET A 21 68.389 19.930 7.454 1.00 30.81 0.160 C ATOM 175 C MET A 21 69.593 19.490 6.617 1.00 32.19 0.251 C ATOM 176 O MET A 21 70.744 19.454 7.086 1.00 36.10 -0.271 OA ATOM 177 CB MET A 21 67.523 18.708 7.804 1.00 29.64 0.043 C ATOM 178 CG MET A 21 66.451 18.951 8.870 1.00 32.25 0.060 C ATOM 179 SD MET A 21 65.626 17.476 9.510 1.00 30.29 -0.139 SA ATOM 180 CE MET A 21 64.199 17.302 8.448 1.00 29.66 0.069 C ATOM 181 N ASN A 22 69.334 19.234 5.348 1.00 30.53 -0.337 N ATOM 182 HN ASN A 22 68.374 19.329 5.016 1.00 0.00 0.164 HD ATOM 183 CA ASN A 22 70.368 18.819 4.399 1.00 35.10 0.169 C ATOM 184 C ASN A 22 71.444 19.921 4.275 1.00 36.50 0.251 C ATOM 185 O ASN A 22 72.636 19.596 4.369 1.00 39.23 -0.271 OA ATOM 186 CB ASN A 22 69.658 18.510 3.055 1.00 34.41 0.119 C ATOM 187 CG ASN A 22 70.569 18.382 1.867 1.00 34.62 0.230 C ATOM 188 OD1 ASN A 22 71.185 17.349 1.628 1.00 36.58 -0.273 OA ATOM 189 ND2 ASN A 22 70.657 19.425 1.063 1.00 37.78 -0.369 N ATOM 190 1HD2 ASN A 22 70.145 20.284 1.262 1.00 0.00 0.159 HD ATOM 191 2HD2 ASN A 22 71.275 19.338 0.257 1.00 0.00 0.159 HD ATOM 192 N ASP A 23 71.060 21.220 4.192 1.00 33.52 -0.337 N ATOM 193 HN ASP A 23 70.061 21.418 4.143 1.00 0.00 0.164 HD ATOM 194 CA ASP A 23 71.984 22.360 4.168 1.00 27.44 0.170 C ATOM 195 C ASP A 23 72.844 22.482 5.410 1.00 25.52 0.252 C ATOM 196 O ASP A 23 73.704 23.351 5.440 1.00 27.13 -0.271 OA ATOM 197 CB ASP A 23 71.250 23.677 4.064 1.00 29.11 0.129 C ATOM 198 CG ASP A 23 70.535 23.919 2.764 1.00 29.53 0.188 C ATOM 199 OD1 ASP A 23 70.496 23.018 1.898 1.00 31.51 -0.647 OA ATOM 200 OD2 ASP A 23 70.010 25.034 2.610 1.00 33.07 -0.647 OA ATOM 201 N HIS A 24 72.552 21.711 6.446 1.00 26.79 -0.337 N ATOM 202 HN HIS A 24 71.759 21.075 6.363 1.00 0.00 0.164 HD ATOM 203 CA HIS A 24 73.292 21.718 7.689 1.00 30.56 0.165 C ATOM 204 C HIS A 24 73.995 20.390 7.907 1.00 34.05 0.251 C ATOM 205 O HIS A 24 74.482 20.136 9.012 1.00 38.69 -0.271 OA ATOM 206 CB HIS A 24 72.332 22.028 8.845 1.00 28.92 0.077 C ATOM 207 CG HIS A 24 71.993 23.487 8.947 1.00 25.49 0.054 A ATOM 208 ND1 HIS A 24 70.936 24.114 8.310 1.00 21.98 -0.340 N ATOM 209 HD1 HIS A 24 70.253 23.650 7.712 1.00 0.00 0.167 HD ATOM 210 CD2 HIS A 24 72.644 24.458 9.628 1.00 24.53 0.086 A ATOM 211 CE1 HIS A 24 70.946 25.404 8.594 1.00 25.64 0.151 A ATOM 212 NE2 HIS A 24 71.977 25.625 9.392 1.00 24.93 -0.336 N ATOM 213 HE2 HIS A 24 72.236 26.534 9.775 1.00 0.00 0.168 HD ATOM 214 N GLY A 25 74.080 19.575 6.855 1.00 35.74 -0.336 N ATOM 215 HN GLY A 25 73.590 19.824 5.995 1.00 0.00 0.164 HD ATOM 216 CA GLY A 25 74.851 18.341 6.897 1.00 33.32 0.189 C ATOM 217 C GLY A 25 74.222 17.144 7.572 1.00 31.50 0.253 C ATOM 218 O GLY A 25 74.946 16.287 8.078 1.00 34.88 -0.270 OA ATOM 219 N PHE A 26 72.904 17.059 7.525 1.00 32.01 -0.337 N ATOM 220 HN PHE A 26 72.390 17.821 7.084 1.00 0.00 0.164 HD ATOM 221 CA PHE A 26 72.142 15.941 8.066 1.00 31.55 0.164 C ATOM 222 C PHE A 26 71.536 15.198 6.869 1.00 34.03 0.251 C ATOM 223 O PHE A 26 70.931 15.844 6.001 1.00 34.41 -0.271 OA ATOM 224 CB PHE A 26 71.025 16.472 9.012 1.00 25.83 0.058 C ATOM 225 CG PHE A 26 71.555 17.140 10.261 1.00 22.08 -0.020 A ATOM 226 CD1 PHE A 26 72.369 16.433 11.180 1.00 21.54 -0.004 A ATOM 227 CD2 PHE A 26 71.329 18.516 10.484 1.00 23.66 -0.004 A ATOM 228 CE1 PHE A 26 72.934 17.092 12.283 1.00 22.02 0.000 A ATOM 229 CE2 PHE A 26 71.897 19.171 11.587 1.00 19.10 0.000 A ATOM 230 CZ PHE A 26 72.699 18.462 12.484 1.00 20.20 0.000 A ATOM 231 N VAL A 27 71.778 13.887 6.791 1.00 29.57 -0.338 N ATOM 232 HN VAL A 27 72.383 13.460 7.492 1.00 0.00 0.164 HD ATOM 233 CA VAL A 27 71.213 13.038 5.745 1.00 27.37 0.159 C ATOM 234 C VAL A 27 69.779 12.686 6.169 1.00 29.86 0.251 C ATOM 235 O VAL A 27 69.574 12.068 7.218 1.00 30.94 -0.271 OA ATOM 236 CB VAL A 27 72.074 11.744 5.571 1.00 27.24 0.029 C ATOM 237 CG1 VAL A 27 71.451 10.806 4.544 1.00 20.33 0.002 C ATOM 238 CG2 VAL A 27 73.458 12.128 5.054 1.00 26.06 0.002 C ATOM 239 N VAL A 28 68.802 13.081 5.363 1.00 28.84 -0.338 N ATOM 240 HN VAL A 28 69.060 13.514 4.476 1.00 0.00 0.164 HD ATOM 241 CA VAL A 28 67.384 12.935 5.664 1.00 29.45 0.159 C ATOM 242 C VAL A 28 66.864 11.894 4.703 1.00 31.63 0.251 C ATOM 243 O VAL A 28 67.345 11.832 3.575 1.00 31.68 -0.271 OA ATOM 244 CB VAL A 28 66.554 14.242 5.414 1.00 29.71 0.029 C ATOM 245 CG1 VAL A 28 65.105 14.058 5.834 1.00 27.63 0.002 C ATOM 246 CG2 VAL A 28 67.097 15.381 6.262 1.00 32.62 0.002 C ATOM 247 N CYS A 29 65.925 11.080 5.164 1.00 33.56 -0.337 N ATOM 248 HN CYS A 29 65.682 11.136 6.153 1.00 0.00 0.164 HD ATOM 249 CA CYS A 29 65.223 10.112 4.339 1.00 32.18 0.171 C ATOM 250 C CYS A 29 63.791 10.667 4.315 1.00 33.22 0.252 C ATOM 251 O CYS A 29 63.195 10.942 5.366 1.00 34.02 -0.271 OA ATOM 252 CB CYS A 29 65.278 8.739 4.994 1.00 32.25 0.100 C ATOM 253 SG CYS A 29 64.490 7.439 4.018 1.00 30.43 -0.080 SA ATOM 254 N ALA A 30 63.315 10.941 3.115 1.00 30.73 -0.337 N ATOM 255 HN ALA A 30 63.903 10.740 2.306 1.00 0.00 0.164 HD ATOM 256 CA ALA A 30 62.003 11.512 2.883 1.00 29.80 0.159 C ATOM 257 C ALA A 30 60.994 10.416 2.636 1.00 28.22 0.251 C ATOM 258 O ALA A 30 61.332 9.455 1.943 1.00 35.33 -0.271 OA ATOM 259 CB ALA A 30 62.068 12.433 1.670 1.00 32.90 0.034 C ATOM 260 N PHE A 31 59.771 10.636 3.092 1.00 31.71 -0.337 N ATOM 261 HN PHE A 31 59.606 11.468 3.658 1.00 0.00 0.164 HD ATOM 262 CA PHE A 31 58.653 9.749 2.824 1.00 31.65 0.164 C ATOM 263 C PHE A 31 57.357 10.555 2.804 1.00 33.20 0.251 C ATOM 264 O PHE A 31 57.282 11.630 3.407 1.00 33.90 -0.271 OA ATOM 265 CB PHE A 31 58.554 8.691 3.900 1.00 32.48 0.058 C ATOM 266 CG PHE A 31 57.674 7.558 3.484 1.00 34.26 -0.020 A ATOM 267 CD1 PHE A 31 58.140 6.672 2.507 1.00 34.57 -0.004 A ATOM 268 CD2 PHE A 31 56.381 7.387 4.015 1.00 35.28 -0.004 A ATOM 269 CE1 PHE A 31 57.327 5.631 2.062 1.00 33.40 0.000 A ATOM 270 CE2 PHE A 31 55.575 6.336 3.560 1.00 33.33 0.000 A ATOM 271 CZ PHE A 31 56.040 5.456 2.585 1.00 30.69 0.000 A ATOM 272 N ASN A 32 56.334 10.035 2.132 1.00 35.67 -0.337 N ATOM 273 HN ASN A 32 56.486 9.147 1.654 1.00 0.00 0.164 HD ATOM 274 CA ASN A 32 55.008 10.642 2.028 1.00 34.83 0.169 C ATOM 275 C ASN A 32 53.980 9.513 1.873 1.00 38.47 0.251 C ATOM 276 O ASN A 32 54.350 8.437 1.391 1.00 35.52 -0.271 OA ATOM 277 CB ASN A 32 54.958 11.568 0.802 1.00 32.38 0.119 C ATOM 278 CG ASN A 32 53.711 12.405 0.807 1.00 30.41 0.230 C ATOM 279 OD1 ASN A 32 53.472 13.128 1.775 1.00 32.42 -0.273 OA ATOM 280 ND2 ASN A 32 52.913 12.339 -0.238 1.00 30.97 -0.369 N ATOM 281 1HD2 ASN A 32 53.111 11.740 -1.040 1.00 0.00 0.159 HD ATOM 282 2HD2 ASN A 32 52.066 12.907 -0.235 1.00 0.00 0.159 HD ATOM 283 N ARG A 33 52.721 9.749 2.258 1.00 42.59 -0.338 N ATOM 284 HN ARG A 33 52.521 10.658 2.674 1.00 0.00 0.164 HD ATOM 285 CA ARG A 33 51.602 8.804 2.130 1.00 44.38 0.159 C ATOM 286 C ARG A 33 51.463 8.461 0.646 1.00 43.97 0.251 C ATOM 287 O ARG A 33 51.485 7.297 0.266 1.00 47.56 -0.271 OA ATOM 288 CB ARG A 33 50.323 9.468 2.657 1.00 48.50 0.034 C ATOM 289 CG ARG A 33 49.002 8.714 2.694 1.00 54.42 0.027 C ATOM 290 CD ARG A 33 48.651 8.396 4.145 1.00 61.08 0.116 C ATOM 291 NE ARG A 33 47.229 8.580 4.464 1.00 66.87 -0.212 N ATOM 292 HE ARG A 33 46.572 7.900 4.082 1.00 0.00 0.178 HD ATOM 293 CZ ARG A 33 46.724 9.569 5.217 1.00 68.88 0.666 C ATOM 294 NH1 ARG A 33 47.501 10.502 5.759 1.00 70.92 -0.235 N ATOM 295 1HH1 ARG A 33 48.507 10.449 5.599 1.00 0.00 0.174 HD ATOM 296 2HH1 ARG A 33 47.117 11.254 6.331 1.00 0.00 0.174 HD ATOM 297 NH2 ARG A 33 45.413 9.638 5.426 1.00 68.84 -0.235 N ATOM 298 1HH2 ARG A 33 44.817 8.922 5.010 1.00 0.00 0.174 HD ATOM 299 2HH2 ARG A 33 45.029 10.390 5.998 1.00 0.00 0.174 HD ATOM 300 N THR A 34 51.321 9.435 -0.236 1.00 40.92 -0.336 N ATOM 301 HN THR A 34 51.254 10.401 0.086 1.00 0.00 0.164 HD ATOM 302 CA THR A 34 51.260 9.148 -1.652 1.00 37.08 0.186 C ATOM 303 C THR A 34 52.745 9.106 -2.024 1.00 39.17 0.253 C ATOM 304 O THR A 34 53.413 10.142 -2.117 1.00 43.36 -0.270 OA ATOM 305 CB THR A 34 50.476 10.285 -2.280 1.00 37.78 0.140 C ATOM 306 OG1 THR A 34 49.282 10.526 -1.502 1.00 38.29 -0.382 OA ATOM 307 HG1 THR A 34 48.791 11.238 -1.895 1.00 0.00 0.210 HD ATOM 308 CG2 THR A 34 50.116 9.934 -3.704 1.00 41.22 0.034 C ATOM 309 N VAL A 35 53.278 7.909 -2.221 1.00 39.42 -0.337 N ATOM 310 HN VAL A 35 52.656 7.101 -2.202 1.00 0.00 0.164 HD ATOM 311 CA VAL A 35 54.700 7.673 -2.464 1.00 36.11 0.159 C ATOM 312 C VAL A 35 55.280 8.281 -3.750 1.00 34.94 0.251 C ATOM 313 O VAL A 35 56.500 8.418 -3.904 1.00 32.65 -0.271 OA ATOM 314 CB VAL A 35 54.864 6.119 -2.374 1.00 35.89 0.029 C ATOM 315 CG1 VAL A 35 55.015 5.435 -3.723 1.00 37.74 0.002 C ATOM 316 CG2 VAL A 35 56.055 5.875 -1.491 1.00 34.77 0.002 C ATOM 317 N SER A 36 54.436 8.715 -4.677 1.00 36.05 -0.336 N ATOM 318 HN SER A 36 53.434 8.686 -4.490 1.00 0.00 0.164 HD ATOM 319 CA SER A 36 54.907 9.235 -5.963 1.00 42.05 0.189 C ATOM 320 C SER A 36 55.664 10.561 -5.753 1.00 45.59 0.253 C ATOM 321 O SER A 36 56.725 10.808 -6.364 1.00 44.79 -0.270 OA ATOM 322 CB SER A 36 53.690 9.420 -6.914 1.00 44.72 0.169 C ATOM 323 OG SER A 36 52.448 9.635 -6.239 1.00 49.18 -0.380 OA ATOM 324 HG SER A 36 51.705 9.748 -6.820 1.00 0.00 0.211 HD ATOM 325 N LYS A 37 55.126 11.325 -4.780 1.00 45.61 -0.337 N ATOM 326 HN LYS A 37 54.317 10.965 -4.273 1.00 0.00 0.164 HD ATOM 327 CA LYS A 37 55.641 12.640 -4.415 1.00 42.19 0.159 C ATOM 328 C LYS A 37 57.085 12.567 -3.932 1.00 38.76 0.251 C ATOM 329 O LYS A 37 57.811 13.554 -4.093 1.00 37.17 -0.271 OA ATOM 330 CB LYS A 37 54.785 13.290 -3.320 1.00 43.19 0.032 C ATOM 331 CG LYS A 37 53.373 13.742 -3.713 1.00 47.26 0.004 C ATOM 332 CD LYS A 37 52.955 14.957 -2.856 1.00 52.70 0.032 C ATOM 333 CE LYS A 37 51.503 15.465 -2.949 1.00 56.86 0.206 C ATOM 334 NZ LYS A 37 50.521 14.642 -2.175 1.00 56.75 -0.064 N ATOM 335 HZ1 LYS A 37 49.560 14.978 -2.237 1.00 0.00 0.275 HD ATOM 336 HZ2 LYS A 37 50.811 14.561 -1.200 1.00 0.00 0.275 HD ATOM 337 HZ3 LYS A 37 50.577 13.662 -2.453 1.00 0.00 0.275 HD ATOM 338 N VAL A 38 57.502 11.398 -3.429 1.00 32.55 -0.338 N ATOM 339 HN VAL A 38 56.843 10.622 -3.363 1.00 0.00 0.164 HD ATOM 340 CA VAL A 38 58.870 11.206 -2.974 1.00 32.57 0.159 C ATOM 341 C VAL A 38 59.786 11.268 -4.200 1.00 36.53 0.251 C ATOM 342 O VAL A 38 60.765 12.016 -4.173 1.00 40.03 -0.271 OA ATOM 343 CB VAL A 38 59.037 9.834 -2.231 1.00 26.59 0.029 C ATOM 344 CG1 VAL A 38 60.492 9.611 -1.795 1.00 23.12 0.002 C ATOM 345 CG2 VAL A 38 58.168 9.846 -0.979 1.00 22.85 0.002 C ATOM 346 N ASP A 39 59.472 10.582 -5.303 1.00 41.53 -0.337 N ATOM 347 HN ASP A 39 58.619 10.023 -5.319 1.00 0.00 0.164 HD ATOM 348 CA ASP A 39 60.333 10.618 -6.494 1.00 44.04 0.170 C ATOM 349 C ASP A 39 60.388 11.994 -7.137 1.00 42.87 0.252 C ATOM 350 O ASP A 39 61.445 12.453 -7.579 1.00 46.15 -0.271 OA ATOM 351 CB ASP A 39 59.854 9.620 -7.562 1.00 44.83 0.129 C ATOM 352 CG ASP A 39 60.097 8.185 -7.144 1.00 44.18 0.188 C ATOM 353 OD1 ASP A 39 61.213 7.868 -6.674 1.00 40.34 -0.647 OA ATOM 354 OD2 ASP A 39 59.155 7.378 -7.290 1.00 48.58 -0.647 OA ATOM 355 N ASP A 40 59.215 12.605 -7.145 1.00 40.39 -0.337 N ATOM 356 HN ASP A 40 58.415 12.104 -6.760 1.00 0.00 0.164 HD ATOM 357 CA ASP A 40 58.991 13.940 -7.665 1.00 40.71 0.170 C ATOM 358 C ASP A 40 59.943 14.917 -6.946 1.00 39.78 0.252 C ATOM 359 O ASP A 40 60.739 15.648 -7.558 1.00 43.17 -0.271 OA ATOM 360 CB ASP A 40 57.515 14.190 -7.405 1.00 46.81 0.129 C ATOM 361 CG ASP A 40 56.933 15.354 -8.147 1.00 51.24 0.188 C ATOM 362 OD1 ASP A 40 57.227 16.503 -7.757 1.00 57.84 -0.647 OA ATOM 363 OD2 ASP A 40 56.176 15.108 -9.107 1.00 54.05 -0.647 OA ATOM 364 N PHE A 41 59.981 14.857 -5.635 1.00 34.73 -0.337 N ATOM 365 HN PHE A 41 59.361 14.197 -5.166 1.00 0.00 0.164 HD ATOM 366 CA PHE A 41 60.855 15.676 -4.814 1.00 30.35 0.164 C ATOM 367 C PHE A 41 62.330 15.422 -5.125 1.00 29.74 0.251 C ATOM 368 O PHE A 41 63.081 16.381 -5.355 1.00 30.73 -0.271 OA ATOM 369 CB PHE A 41 60.542 15.368 -3.361 1.00 29.54 0.058 C ATOM 370 CG PHE A 41 61.344 16.112 -2.344 1.00 28.63 -0.020 A ATOM 371 CD1 PHE A 41 61.473 17.508 -2.389 1.00 29.27 -0.004 A ATOM 372 CD2 PHE A 41 61.946 15.402 -1.306 1.00 28.28 -0.004 A ATOM 373 CE1 PHE A 41 62.190 18.188 -1.410 1.00 23.11 0.000 A ATOM 374 CE2 PHE A 41 62.665 16.080 -0.320 1.00 30.33 0.000 A ATOM 375 CZ PHE A 41 62.786 17.475 -0.372 1.00 22.58 0.000 A ATOM 376 N LEU A 42 62.726 14.159 -5.154 1.00 28.76 -0.338 N ATOM 377 HN LEU A 42 62.030 13.438 -4.965 1.00 0.00 0.164 HD ATOM 378 CA LEU A 42 64.096 13.727 -5.439 1.00 32.77 0.159 C ATOM 379 C LEU A 42 64.638 14.104 -6.824 1.00 32.75 0.251 C ATOM 380 O LEU A 42 65.849 14.261 -6.993 1.00 33.81 -0.271 OA ATOM 381 CB LEU A 42 64.210 12.208 -5.307 1.00 33.34 0.032 C ATOM 382 CG LEU A 42 64.074 11.537 -3.949 1.00 31.63 0.002 C ATOM 383 CD1 LEU A 42 64.121 10.051 -4.201 1.00 33.41 0.000 C ATOM 384 CD2 LEU A 42 65.163 11.978 -2.988 1.00 27.02 0.000 C ATOM 385 N ALA A 43 63.757 14.209 -7.800 1.00 33.14 -0.338 N ATOM 386 HN ALA A 43 62.781 13.985 -7.607 1.00 0.00 0.164 HD ATOM 387 CA ALA A 43 64.125 14.631 -9.135 1.00 33.96 0.159 C ATOM 388 C ALA A 43 64.231 16.142 -9.240 1.00 35.89 0.251 C ATOM 389 O ALA A 43 65.026 16.621 -10.059 1.00 35.43 -0.271 OA ATOM 390 CB ALA A 43 63.093 14.150 -10.129 1.00 35.50 0.034 C ATOM 391 N ASN A 44 63.383 16.834 -8.474 1.00 33.57 -0.337 N ATOM 392 HN ASN A 44 62.779 16.336 -7.820 1.00 0.00 0.164 HD ATOM 393 CA ASN A 44 63.305 18.285 -8.556 1.00 32.60 0.169 C ATOM 394 C ASN A 44 63.999 18.981 -7.395 1.00 35.30 0.251 C ATOM 395 O ASN A 44 65.228 18.965 -7.387 1.00 37.43 -0.271 OA ATOM 396 CB ASN A 44 61.835 18.679 -8.642 1.00 31.87 0.119 C ATOM 397 CG ASN A 44 61.190 18.200 -9.924 1.00 32.57 0.230 C ATOM 398 OD1 ASN A 44 61.422 18.740 -10.999 1.00 38.93 -0.273 OA ATOM 399 ND2 ASN A 44 60.367 17.175 -9.896 1.00 33.07 -0.369 N ATOM 400 1HD2 ASN A 44 60.174 16.725 -9.001 1.00 0.00 0.159 HD ATOM 401 2HD2 ASN A 44 59.932 16.852 -10.760 1.00 0.00 0.159 HD ATOM 402 N GLU A 45 63.328 19.515 -6.355 1.00 37.43 -0.337 N ATOM 403 HN GLU A 45 62.317 19.387 -6.319 1.00 0.00 0.164 HD ATOM 404 CA GLU A 45 63.973 20.276 -5.263 1.00 36.11 0.160 C ATOM 405 C GLU A 45 65.166 19.604 -4.602 1.00 35.24 0.251 C ATOM 406 O GLU A 45 66.080 20.302 -4.187 1.00 38.74 -0.271 OA ATOM 407 CB GLU A 45 63.036 20.598 -4.106 1.00 36.27 0.043 C ATOM 408 CG GLU A 45 61.855 21.492 -4.387 1.00 39.70 0.100 C ATOM 409 CD GLU A 45 60.667 20.826 -5.047 1.00 42.39 0.185 C ATOM 410 OE1 GLU A 45 60.633 19.582 -5.219 1.00 46.09 -0.647 OA ATOM 411 OE2 GLU A 45 59.731 21.573 -5.379 1.00 44.78 -0.647 OA ATOM 412 N ALA A 46 65.141 18.283 -4.522 1.00 34.03 -0.338 N ATOM 413 HN ALA A 46 64.357 17.783 -4.941 1.00 0.00 0.164 HD ATOM 414 CA ALA A 46 66.183 17.515 -3.863 1.00 36.40 0.159 C ATOM 415 C ALA A 46 67.228 16.924 -4.812 1.00 39.80 0.251 C ATOM 416 O ALA A 46 67.937 15.971 -4.433 1.00 43.99 -0.271 OA ATOM 417 CB ALA A 46 65.486 16.431 -3.078 1.00 32.33 0.034 C ATOM 418 N LYS A 47 67.378 17.426 -6.036 1.00 41.63 -0.338 N ATOM 419 HN LYS A 47 66.811 18.218 -6.339 1.00 0.00 0.164 HD ATOM 420 CA LYS A 47 68.358 16.837 -6.941 1.00 42.51 0.159 C ATOM 421 C LYS A 47 69.693 17.450 -6.537 1.00 41.88 0.251 C ATOM 422 O LYS A 47 69.810 18.652 -6.272 1.00 43.41 -0.271 OA ATOM 423 CB LYS A 47 67.987 17.177 -8.386 1.00 45.27 0.032 C ATOM 424 CG LYS A 47 68.136 16.136 -9.506 1.00 47.16 0.004 C ATOM 425 CD LYS A 47 69.542 15.945 -10.058 1.00 48.85 0.032 C ATOM 426 CE LYS A 47 69.564 15.532 -11.530 1.00 50.70 0.206 C ATOM 427 NZ LYS A 47 68.911 14.220 -11.796 1.00 49.97 -0.064 N ATOM 428 HZ1 LYS A 47 68.926 13.944 -12.778 1.00 0.00 0.275 HD ATOM 429 HZ2 LYS A 47 67.957 14.214 -11.435 1.00 0.00 0.275 HD ATOM 430 HZ3 LYS A 47 69.320 13.490 -11.212 1.00 0.00 0.275 HD ATOM 431 N GLY A 48 70.678 16.578 -6.412 1.00 40.34 -0.336 N ATOM 432 HN GLY A 48 70.481 15.586 -6.544 1.00 0.00 0.164 HD ATOM 433 CA GLY A 48 72.035 16.993 -6.091 1.00 42.41 0.189 C ATOM 434 C GLY A 48 72.272 17.275 -4.624 1.00 44.12 0.253 C ATOM 435 O GLY A 48 73.196 18.027 -4.280 1.00 47.90 -0.270 OA ATOM 436 N THR A 49 71.427 16.676 -3.776 1.00 45.85 -0.336 N ATOM 437 HN THR A 49 70.681 16.102 -4.170 1.00 0.00 0.164 HD ATOM 438 CA THR A 49 71.506 16.793 -2.316 1.00 41.59 0.186 C ATOM 439 C THR A 49 71.736 15.432 -1.658 1.00 42.70 0.253 C ATOM 440 O THR A 49 71.596 14.401 -2.326 1.00 42.52 -0.270 OA ATOM 441 CB THR A 49 70.216 17.418 -1.748 1.00 39.65 0.140 C ATOM 442 OG1 THR A 49 69.067 16.762 -2.269 1.00 40.63 -0.382 OA ATOM 443 HG1 THR A 49 69.124 15.846 -2.025 1.00 0.00 0.210 HD ATOM 444 CG2 THR A 49 70.124 18.891 -2.141 1.00 39.52 0.034 C ATOM 445 N LYS A 50 72.042 15.438 -0.365 1.00 41.85 -0.337 N ATOM 446 HN LYS A 50 72.054 16.329 0.131 1.00 0.00 0.164 HD ATOM 447 CA LYS A 50 72.361 14.222 0.372 1.00 42.70 0.159 C ATOM 448 C LYS A 50 71.175 13.355 0.811 1.00 41.63 0.251 C ATOM 449 O LYS A 50 71.409 12.268 1.354 1.00 42.82 -0.271 OA ATOM 450 CB LYS A 50 73.197 14.614 1.595 1.00 44.96 0.032 C ATOM 451 CG LYS A 50 74.600 15.099 1.272 1.00 49.39 0.004 C ATOM 452 CD LYS A 50 75.404 15.666 2.449 1.00 51.08 0.032 C ATOM 453 CE LYS A 50 76.883 15.786 2.063 1.00 53.35 0.206 C ATOM 454 NZ LYS A 50 77.467 17.141 2.290 1.00 58.27 -0.064 N ATOM 455 HZ1 LYS A 50 78.451 17.221 2.033 1.00 0.00 0.275 HD ATOM 456 HZ2 LYS A 50 77.326 17.433 3.257 1.00 0.00 0.275 HD ATOM 457 HZ3 LYS A 50 76.914 17.852 1.811 1.00 0.00 0.275 HD ATOM 458 N VAL A 51 69.951 13.832 0.549 1.00 39.03 -0.338 N ATOM 459 HN VAL A 51 69.882 14.703 0.023 1.00 0.00 0.164 HD ATOM 460 CA VAL A 51 68.707 13.187 0.967 1.00 39.15 0.159 C ATOM 461 C VAL A 51 68.437 11.879 0.230 1.00 41.33 0.251 C ATOM 462 O VAL A 51 68.739 11.741 -0.962 1.00 43.84 -0.271 OA ATOM 463 CB VAL A 51 67.505 14.218 0.788 1.00 40.53 0.029 C ATOM 464 CG1 VAL A 51 67.512 14.753 -0.616 1.00 40.23 0.002 C ATOM 465 CG2 VAL A 51 66.127 13.581 0.963 1.00 40.44 0.002 C ATOM 466 N LEU A 52 67.935 10.921 1.014 1.00 41.08 -0.338 N ATOM 467 HN LEU A 52 67.831 11.123 2.008 1.00 0.00 0.164 HD ATOM 468 CA LEU A 52 67.526 9.606 0.539 1.00 38.41 0.159 C ATOM 469 C LEU A 52 65.997 9.605 0.426 1.00 36.13 0.251 C ATOM 470 O LEU A 52 65.312 10.397 1.084 1.00 39.38 -0.271 OA ATOM 471 CB LEU A 52 67.947 8.514 1.518 1.00 39.44 0.032 C ATOM 472 CG LEU A 52 69.336 8.528 2.162 1.00 40.90 0.002 C ATOM 473 CD1 LEU A 52 69.423 7.304 3.057 1.00 38.71 0.000 C ATOM 474 CD2 LEU A 52 70.441 8.502 1.126 1.00 40.85 0.000 C ATOM 475 N GLY A 53 65.462 8.709 -0.390 1.00 31.66 -0.336 N ATOM 476 HN GLY A 53 66.084 8.080 -0.898 1.00 0.00 0.164 HD ATOM 477 CA GLY A 53 64.032 8.581 -0.594 1.00 27.05 0.189 C ATOM 478 C GLY A 53 63.621 7.218 -0.095 1.00 29.78 0.253 C ATOM 479 O GLY A 53 64.480 6.339 0.031 1.00 32.52 -0.270 OA ATOM 480 N ALA A 54 62.370 7.020 0.259 1.00 29.20 -0.337 N ATOM 481 HN ALA A 54 61.711 7.796 0.203 1.00 0.00 0.164 HD ATOM 482 CA ALA A 54 61.900 5.729 0.727 1.00 28.41 0.159 C ATOM 483 C ALA A 54 60.580 5.515 0.022 1.00 28.70 0.251 C ATOM 484 O ALA A 54 59.892 6.455 -0.402 1.00 24.57 -0.271 OA ATOM 485 CB ALA A 54 61.729 5.755 2.236 1.00 26.35 0.034 C ATOM 486 N HIS A 55 60.320 4.243 -0.211 1.00 29.90 -0.337 N ATOM 487 HN HIS A 55 60.987 3.528 0.081 1.00 0.00 0.164 HD ATOM 488 CA HIS A 55 59.091 3.852 -0.880 1.00 31.89 0.165 C ATOM 489 C HIS A 55 58.199 2.942 -0.067 1.00 31.89 0.251 C ATOM 490 O HIS A 55 57.175 2.462 -0.560 1.00 33.94 -0.271 OA ATOM 491 CB HIS A 55 59.421 3.197 -2.213 1.00 32.45 0.077 C ATOM 492 CG HIS A 55 59.567 4.225 -3.284 1.00 36.48 0.054 A ATOM 493 ND1 HIS A 55 60.767 4.555 -3.874 1.00 36.17 -0.340 N ATOM 494 HD1 HIS A 55 61.665 4.126 -3.650 1.00 0.00 0.167 HD ATOM 495 CD2 HIS A 55 58.638 5.025 -3.867 1.00 38.31 0.086 A ATOM 496 CE1 HIS A 55 60.590 5.502 -4.767 1.00 38.67 0.151 A ATOM 497 NE2 HIS A 55 59.303 5.800 -4.774 1.00 38.86 -0.336 N ATOM 498 HE2 HIS A 55 58.869 6.506 -5.370 1.00 0.00 0.168 HD ATOM 499 N SER A 56 58.587 2.743 1.184 1.00 31.03 -0.336 N ATOM 500 HN SER A 56 59.493 3.104 1.484 1.00 0.00 0.164 HD ATOM 501 CA SER A 56 57.767 2.031 2.137 1.00 30.24 0.189 C ATOM 502 C SER A 56 58.288 2.471 3.495 1.00 33.44 0.253 C ATOM 503 O SER A 56 59.466 2.840 3.632 1.00 29.26 -0.270 OA ATOM 504 CB SER A 56 57.922 0.515 1.974 1.00 27.90 0.169 C ATOM 505 OG SER A 56 59.245 0.043 2.166 1.00 29.85 -0.380 OA ATOM 506 HG SER A 56 59.341 -0.897 2.065 1.00 0.00 0.211 HD ATOM 507 N LEU A 57 57.410 2.284 4.466 1.00 35.58 -0.337 N ATOM 508 HN LEU A 57 56.502 1.899 4.207 1.00 0.00 0.164 HD ATOM 509 CA LEU A 57 57.629 2.580 5.866 1.00 36.72 0.159 C ATOM 510 C LEU A 57 58.729 1.660 6.361 1.00 38.25 0.251 C ATOM 511 O LEU A 57 59.707 2.148 6.925 1.00 41.24 -0.271 OA ATOM 512 CB LEU A 57 56.314 2.342 6.587 1.00 37.33 0.032 C ATOM 513 CG LEU A 57 55.755 3.365 7.566 1.00 35.62 0.002 C ATOM 514 CD1 LEU A 57 56.136 4.781 7.199 1.00 31.27 0.000 C ATOM 515 CD2 LEU A 57 54.242 3.163 7.564 1.00 35.10 0.000 C ATOM 516 N GLU A 58 58.637 0.371 6.030 1.00 38.49 -0.338 N ATOM 517 HN GLU A 58 57.850 0.062 5.460 1.00 0.00 0.164 HD ATOM 518 CA GLU A 58 59.631 -0.615 6.460 1.00 38.08 0.160 C ATOM 519 C GLU A 58 61.030 -0.321 5.890 1.00 38.21 0.251 C ATOM 520 O GLU A 58 62.053 -0.571 6.551 1.00 35.59 -0.271 OA ATOM 521 CB GLU A 58 59.207 -2.016 6.038 1.00 39.64 0.043 C ATOM 522 CG GLU A 58 57.818 -2.528 6.413 1.00 42.49 0.100 C ATOM 523 CD GLU A 58 56.685 -2.081 5.501 1.00 46.76 0.185 C ATOM 524 OE1 GLU A 58 56.919 -1.862 4.294 1.00 52.21 -0.647 OA ATOM 525 OE2 GLU A 58 55.535 -1.969 5.980 1.00 48.93 -0.647 OA ATOM 526 N GLU A 59 61.055 0.255 4.675 1.00 36.83 -0.338 N ATOM 527 HN GLU A 59 60.174 0.431 4.192 1.00 0.00 0.164 HD ATOM 528 CA GLU A 59 62.314 0.637 4.025 1.00 33.38 0.160 C ATOM 529 C GLU A 59 62.834 1.891 4.710 1.00 33.44 0.251 C ATOM 530 O GLU A 59 64.027 1.938 5.006 1.00 34.06 -0.271 OA ATOM 531 CB GLU A 59 62.104 0.957 2.559 1.00 34.54 0.043 C ATOM 532 CG GLU A 59 63.307 1.357 1.715 1.00 30.15 0.100 C ATOM 533 CD GLU A 59 62.929 1.849 0.332 1.00 33.28 0.185 C ATOM 534 OE1 GLU A 59 61.773 1.663 -0.117 1.00 34.02 -0.647 OA ATOM 535 OE2 GLU A 59 63.807 2.437 -0.329 1.00 36.29 -0.647 OA ATOM 536 N MET A 60 61.947 2.851 5.019 1.00 36.27 -0.337 N ATOM 537 HN MET A 60 60.961 2.687 4.815 1.00 0.00 0.164 HD ATOM 538 CA MET A 60 62.330 4.120 5.634 1.00 34.01 0.160 C ATOM 539 C MET A 60 62.912 3.843 7.015 1.00 37.31 0.251 C ATOM 540 O MET A 60 63.933 4.454 7.359 1.00 39.12 -0.271 OA ATOM 541 CB MET A 60 61.123 5.041 5.762 1.00 32.30 0.043 C ATOM 542 CG MET A 60 61.452 6.376 6.386 1.00 35.35 0.060 C ATOM 543 SD MET A 60 60.016 7.112 7.193 1.00 43.03 -0.139 SA ATOM 544 CE MET A 60 59.651 5.957 8.515 1.00 39.55 0.069 C ATOM 545 N VAL A 61 62.355 2.882 7.773 1.00 38.83 -0.338 N ATOM 546 HN VAL A 61 61.548 2.366 7.422 1.00 0.00 0.164 HD ATOM 547 CA VAL A 61 62.897 2.569 9.098 1.00 41.17 0.159 C ATOM 548 C VAL A 61 64.297 1.927 8.966 1.00 39.38 0.251 C ATOM 549 O VAL A 61 65.181 2.252 9.764 1.00 42.34 -0.271 OA ATOM 550 CB VAL A 61 61.855 1.662 9.897 1.00 41.65 0.029 C ATOM 551 CG1 VAL A 61 61.766 0.238 9.424 1.00 45.56 0.002 C ATOM 552 CG2 VAL A 61 62.294 1.629 11.341 1.00 43.55 0.002 C ATOM 553 N SER A 62 64.587 1.131 7.931 1.00 39.84 -0.336 N ATOM 554 HN SER A 62 63.875 0.944 7.225 1.00 0.00 0.164 HD ATOM 555 CA SER A 62 65.921 0.521 7.797 1.00 41.97 0.189 C ATOM 556 C SER A 62 67.000 1.482 7.324 1.00 39.34 0.253 C ATOM 557 O SER A 62 68.197 1.209 7.495 1.00 40.66 -0.270 OA ATOM 558 CB SER A 62 65.903 -0.691 6.837 1.00 45.27 0.169 C ATOM 559 OG SER A 62 64.838 -0.771 5.883 1.00 51.41 -0.380 OA ATOM 560 HG SER A 62 64.827 -1.516 5.293 1.00 0.00 0.211 HD ATOM 561 N LYS A 63 66.607 2.586 6.697 1.00 38.13 -0.337 N ATOM 562 HN LYS A 63 65.615 2.719 6.500 1.00 0.00 0.164 HD ATOM 563 CA LYS A 63 67.560 3.617 6.281 1.00 37.40 0.159 C ATOM 564 C LYS A 63 68.137 4.369 7.476 1.00 38.04 0.251 C ATOM 565 O LYS A 63 69.256 4.894 7.354 1.00 36.66 -0.271 OA ATOM 566 CB LYS A 63 66.916 4.652 5.353 1.00 35.43 0.032 C ATOM 567 CG LYS A 63 66.436 4.157 3.993 1.00 39.86 0.004 C ATOM 568 CD LYS A 63 67.564 3.637 3.104 1.00 43.06 0.032 C ATOM 569 CE LYS A 63 67.389 4.067 1.640 1.00 44.92 0.206 C ATOM 570 NZ LYS A 63 66.126 3.570 1.023 1.00 45.76 -0.064 N ATOM 571 HZ1 LYS A 63 66.010 3.856 0.051 1.00 0.00 0.275 HD ATOM 572 HZ2 LYS A 63 65.318 3.847 1.580 1.00 0.00 0.275 HD ATOM 573 HZ3 LYS A 63 66.054 2.557 1.113 1.00 0.00 0.275 HD ATOM 574 N LEU A 64 67.454 4.353 8.622 1.00 39.38 -0.338 N ATOM 575 HN LEU A 64 66.632 3.752 8.686 1.00 0.00 0.164 HD ATOM 576 CA LEU A 64 67.819 5.150 9.791 1.00 38.85 0.159 C ATOM 577 C LEU A 64 68.877 4.641 10.737 1.00 38.37 0.251 C ATOM 578 O LEU A 64 69.009 3.436 10.955 1.00 39.97 -0.271 OA ATOM 579 CB LEU A 64 66.570 5.438 10.613 1.00 38.42 0.032 C ATOM 580 CG LEU A 64 65.550 6.332 9.913 1.00 38.79 0.002 C ATOM 581 CD1 LEU A 64 64.412 6.585 10.859 1.00 35.65 0.000 C ATOM 582 CD2 LEU A 64 66.173 7.657 9.504 1.00 36.87 0.000 C ATOM 583 N LYS A 65 69.665 5.604 11.200 1.00 40.05 -0.338 N ATOM 584 HN LYS A 65 69.556 6.549 10.831 1.00 0.00 0.164 HD ATOM 585 CA LYS A 65 70.680 5.358 12.217 1.00 43.85 0.159 C ATOM 586 C LYS A 65 69.887 5.168 13.509 1.00 45.61 0.251 C ATOM 587 O LYS A 65 68.763 5.684 13.672 1.00 48.26 -0.271 OA ATOM 588 CB LYS A 65 71.636 6.548 12.430 1.00 39.97 0.032 C ATOM 589 CG LYS A 65 72.645 6.818 11.335 1.00 40.50 0.004 C ATOM 590 CD LYS A 65 73.596 7.921 11.766 1.00 43.33 0.032 C ATOM 591 CE LYS A 65 74.649 8.253 10.717 1.00 46.02 0.206 C ATOM 592 NZ LYS A 65 74.095 8.921 9.504 1.00 48.84 -0.064 N ATOM 593 HZ1 LYS A 65 74.800 9.143 8.801 1.00 0.00 0.275 HD ATOM 594 HZ2 LYS A 65 73.567 9.755 9.761 1.00 0.00 0.275 HD ATOM 595 HZ3 LYS A 65 73.344 8.363 9.097 1.00 0.00 0.275 HD ATOM 596 N LYS A 66 70.428 4.351 14.391 1.00 44.01 -0.338 N ATOM 597 HN LYS A 66 71.289 3.850 14.172 1.00 0.00 0.164 HD ATOM 598 CA LYS A 66 69.785 4.176 15.671 1.00 43.87 0.160 C ATOM 599 C LYS A 66 70.393 5.188 16.644 1.00 42.21 0.254 C ATOM 600 O LYS A 66 71.616 5.379 16.580 1.00 42.12 -0.270 OA ATOM 601 CB LYS A 66 69.969 2.724 16.097 1.00 44.62 0.032 C ATOM 602 CG LYS A 66 68.939 1.909 15.305 1.00 44.50 0.004 C ATOM 603 CD LYS A 66 68.873 0.436 15.675 1.00 47.05 0.032 C ATOM 604 CE LYS A 66 70.125 -0.333 15.274 1.00 49.66 0.206 C ATOM 605 NZ LYS A 66 70.009 -1.777 15.622 1.00 53.36 -0.064 N ATOM 606 HZ1 LYS A 66 70.847 -2.292 15.353 1.00 0.00 0.275 HD ATOM 607 HZ2 LYS A 66 69.169 -2.193 15.219 1.00 0.00 0.275 HD ATOM 608 HZ3 LYS A 66 69.790 -1.907 16.610 1.00 0.00 0.275 HD ATOM 609 N PRO A 67 69.596 5.889 17.498 1.00 38.79 -0.312 N ATOM 610 CA PRO A 67 68.128 5.778 17.643 1.00 35.73 0.163 C ATOM 611 C PRO A 67 67.364 6.326 16.451 1.00 35.49 0.251 C ATOM 612 O PRO A 67 67.590 7.478 16.086 1.00 39.81 -0.271 OA ATOM 613 CB PRO A 67 67.757 6.557 18.882 1.00 35.07 0.034 C ATOM 614 CG PRO A 67 69.085 6.821 19.500 1.00 37.74 0.027 C ATOM 615 CD PRO A 67 70.005 7.029 18.336 1.00 37.66 0.105 C ATOM 616 N ARG A 68 66.510 5.529 15.831 1.00 37.34 -0.338 N ATOM 617 HN ARG A 68 66.440 4.556 16.129 1.00 0.00 0.164 HD ATOM 618 CA ARG A 68 65.660 5.995 14.730 1.00 38.75 0.159 C ATOM 619 C ARG A 68 64.893 7.270 15.123 1.00 39.48 0.251 C ATOM 620 O ARG A 68 64.075 7.237 16.054 1.00 39.28 -0.271 OA ATOM 621 CB ARG A 68 64.596 4.954 14.325 1.00 36.67 0.034 C ATOM 622 CG ARG A 68 64.830 3.837 13.326 1.00 36.67 0.027 C ATOM 623 CD ARG A 68 65.785 2.818 13.844 1.00 39.25 0.116 C ATOM 624 NE ARG A 68 65.746 1.592 13.059 1.00 38.79 -0.212 N ATOM 625 HE ARG A 68 66.043 1.635 12.084 1.00 0.00 0.178 HD ATOM 626 CZ ARG A 68 65.347 0.424 13.539 1.00 40.97 0.666 C ATOM 627 NH1 ARG A 68 64.946 0.307 14.802 1.00 40.61 -0.235 N ATOM 628 1HH1 ARG A 68 64.639 -0.593 15.172 1.00 0.00 0.174 HD ATOM 629 2HH1 ARG A 68 64.932 1.127 15.408 1.00 0.00 0.174 HD ATOM 630 NH2 ARG A 68 65.365 -0.643 12.750 1.00 40.51 -0.235 N ATOM 631 1HH2 ARG A 68 65.058 -1.543 13.120 1.00 0.00 0.174 HD ATOM 632 2HH2 ARG A 68 65.672 -0.553 11.782 1.00 0.00 0.174 HD ATOM 633 N ARG A 69 65.238 8.395 14.507 1.00 38.03 -0.338 N ATOM 634 HN ARG A 69 66.050 8.394 13.890 1.00 0.00 0.164 HD ATOM 635 CA ARG A 69 64.486 9.631 14.689 1.00 33.64 0.159 C ATOM 636 C ARG A 69 63.584 9.826 13.478 1.00 32.66 0.251 C ATOM 637 O ARG A 69 64.054 9.702 12.342 1.00 31.16 -0.271 OA ATOM 638 CB ARG A 69 65.448 10.801 14.811 1.00 33.94 0.034 C ATOM 639 CG ARG A 69 66.245 10.796 16.089 1.00 33.64 0.027 C ATOM 640 CD ARG A 69 67.525 11.568 15.904 1.00 36.75 0.116 C ATOM 641 NE ARG A 69 68.626 10.662 16.189 1.00 40.89 -0.212 N ATOM 642 HE ARG A 69 68.490 9.990 16.945 1.00 0.00 0.178 HD ATOM 643 CZ ARG A 69 69.789 10.630 15.556 1.00 40.96 0.666 C ATOM 644 NH1 ARG A 69 70.063 11.462 14.562 1.00 42.58 -0.235 N ATOM 645 1HH1 ARG A 69 69.365 12.146 14.269 1.00 0.00 0.174 HD ATOM 646 2HH1 ARG A 69 70.959 11.437 14.075 1.00 0.00 0.174 HD ATOM 647 NH2 ARG A 69 70.696 9.741 15.937 1.00 46.26 -0.235 N ATOM 648 1HH2 ARG A 69 70.485 9.100 16.702 1.00 0.00 0.174 HD ATOM 649 2HH2 ARG A 69 71.592 9.716 15.450 1.00 0.00 0.174 HD ATOM 650 N ILE A 70 62.298 10.081 13.667 1.00 34.39 -0.338 N ATOM 651 HN ILE A 70 61.940 10.097 14.622 1.00 0.00 0.164 HD ATOM 652 CA ILE A 70 61.372 10.340 12.572 1.00 32.15 0.159 C ATOM 653 C ILE A 70 60.351 11.389 13.011 1.00 32.18 0.251 C ATOM 654 O ILE A 70 59.821 11.384 14.124 1.00 32.38 -0.271 OA ATOM 655 CB ILE A 70 60.746 8.931 12.096 1.00 31.90 0.029 C ATOM 656 CG1 ILE A 70 59.610 9.190 11.095 1.00 29.29 0.002 C ATOM 657 CG2 ILE A 70 60.321 8.073 13.277 1.00 35.89 0.002 C ATOM 658 CD1 ILE A 70 58.181 9.273 11.584 1.00 30.91 0.000 C ATOM 659 N ILE A 71 60.241 12.346 12.102 1.00 29.50 -0.338 N ATOM 660 HN ILE A 71 60.808 12.250 11.260 1.00 0.00 0.164 HD ATOM 661 CA ILE A 71 59.391 13.518 12.190 1.00 29.10 0.159 C ATOM 662 C ILE A 71 58.136 13.232 11.360 1.00 32.86 0.251 C ATOM 663 O ILE A 71 58.209 12.633 10.279 1.00 39.79 -0.271 OA ATOM 664 CB ILE A 71 60.098 14.781 11.610 1.00 28.66 0.029 C ATOM 665 CG1 ILE A 71 61.389 15.064 12.385 1.00 30.71 0.002 C ATOM 666 CG2 ILE A 71 59.178 15.998 11.724 1.00 29.40 0.002 C ATOM 667 CD1 ILE A 71 62.174 16.268 11.878 1.00 32.54 0.000 C ATOM 668 N LEU A 72 56.989 13.657 11.855 1.00 33.74 -0.338 N ATOM 669 HN LEU A 72 57.002 14.114 12.767 1.00 0.00 0.164 HD ATOM 670 CA LEU A 72 55.708 13.515 11.184 1.00 33.81 0.159 C ATOM 671 C LEU A 72 55.250 14.964 10.974 1.00 34.97 0.251 C ATOM 672 O LEU A 72 55.270 15.785 11.916 1.00 33.12 -0.271 OA ATOM 673 CB LEU A 72 54.653 12.825 12.056 1.00 35.16 0.032 C ATOM 674 CG LEU A 72 54.824 11.480 12.754 1.00 37.15 0.002 C ATOM 675 CD1 LEU A 72 53.570 11.193 13.536 1.00 35.34 0.000 C ATOM 676 CD2 LEU A 72 54.954 10.354 11.771 1.00 36.68 0.000 C ATOM 677 N LEU A 73 54.865 15.270 9.744 1.00 32.04 -0.338 N ATOM 678 HN LEU A 73 54.934 14.563 9.012 1.00 0.00 0.164 HD ATOM 679 CA LEU A 73 54.351 16.574 9.411 1.00 30.65 0.159 C ATOM 680 C LEU A 73 53.168 16.311 8.494 1.00 32.05 0.251 C ATOM 681 O LEU A 73 53.143 16.653 7.314 1.00 32.75 -0.271 OA ATOM 682 CB LEU A 73 55.450 17.388 8.727 1.00 30.77 0.032 C ATOM 683 CG LEU A 73 55.441 18.908 8.961 1.00 31.71 0.002 C ATOM 684 CD1 LEU A 73 55.821 19.217 10.394 1.00 30.29 0.000 C ATOM 685 CD2 LEU A 73 56.500 19.580 8.118 1.00 32.39 0.000 C ATOM 686 N VAL A 74 52.160 15.673 9.078 1.00 37.07 -0.338 N ATOM 687 HN VAL A 74 52.285 15.388 10.049 1.00 0.00 0.164 HD ATOM 688 CA VAL A 74 50.877 15.345 8.436 1.00 38.50 0.159 C ATOM 689 C VAL A 74 49.769 16.175 9.122 1.00 42.06 0.251 C ATOM 690 O VAL A 74 50.067 16.866 10.124 1.00 41.48 -0.271 OA ATOM 691 CB VAL A 74 50.544 13.810 8.547 1.00 32.09 0.029 C ATOM 692 CG1 VAL A 74 51.513 13.072 7.664 1.00 28.87 0.002 C ATOM 693 CG2 VAL A 74 50.711 13.256 9.938 1.00 30.65 0.002 C ATOM 694 N LYS A 75 48.542 16.159 8.558 1.00 43.25 -0.338 N ATOM 695 HN LYS A 75 48.397 15.606 7.713 1.00 0.00 0.164 HD ATOM 696 CA LYS A 75 47.411 16.906 9.114 1.00 44.29 0.159 C ATOM 697 C LYS A 75 47.061 16.308 10.476 1.00 41.97 0.251 C ATOM 698 O LYS A 75 46.971 15.082 10.647 1.00 44.71 -0.271 OA ATOM 699 CB LYS A 75 46.186 16.846 8.163 1.00 46.11 0.032 C ATOM 700 CG LYS A 75 46.132 17.921 7.040 1.00 53.01 0.004 C ATOM 701 CD LYS A 75 45.622 19.366 7.378 1.00 54.26 0.032 C ATOM 702 CE LYS A 75 46.588 20.316 8.122 1.00 54.79 0.206 C ATOM 703 NZ LYS A 75 46.020 20.969 9.348 1.00 52.00 -0.064 N ATOM 704 HZ1 LYS A 75 46.657 21.596 9.839 1.00 0.00 0.275 HD ATOM 705 HZ2 LYS A 75 45.660 20.261 9.988 1.00 0.00 0.275 HD ATOM 706 HZ3 LYS A 75 45.155 21.457 9.117 1.00 0.00 0.275 HD ATOM 707 N ALA A 76 46.947 17.207 11.435 1.00 38.65 -0.338 N ATOM 708 HN ALA A 76 47.035 18.195 11.197 1.00 0.00 0.164 HD ATOM 709 CA ALA A 76 46.701 16.839 12.819 1.00 36.17 0.159 C ATOM 710 C ALA A 76 45.373 16.131 13.018 1.00 35.82 0.251 C ATOM 711 O ALA A 76 44.388 16.476 12.370 1.00 35.07 -0.271 OA ATOM 712 CB ALA A 76 46.758 18.087 13.660 1.00 34.78 0.034 C ATOM 713 N GLY A 77 45.360 15.169 13.920 1.00 37.72 -0.336 N ATOM 714 HN GLY A 77 46.233 14.943 14.397 1.00 0.00 0.164 HD ATOM 715 CA GLY A 77 44.179 14.419 14.269 1.00 37.26 0.189 C ATOM 716 C GLY A 77 44.452 12.946 14.103 1.00 40.05 0.253 C ATOM 717 O GLY A 77 45.421 12.378 14.614 1.00 36.95 -0.270 OA ATOM 718 N GLN A 78 43.608 12.333 13.298 1.00 42.66 -0.337 N ATOM 719 HN GLN A 78 42.898 12.873 12.803 1.00 0.00 0.164 HD ATOM 720 CA GLN A 78 43.679 10.895 13.109 1.00 47.45 0.160 C ATOM 721 C GLN A 78 44.950 10.458 12.367 1.00 44.61 0.251 C ATOM 722 O GLN A 78 45.543 9.452 12.785 1.00 44.05 -0.271 OA ATOM 723 CB GLN A 78 42.422 10.440 12.346 1.00 55.97 0.042 C ATOM 724 CG GLN A 78 42.159 8.936 12.271 1.00 62.26 0.090 C ATOM 725 CD GLN A 78 41.588 8.299 13.534 1.00 67.50 0.227 C ATOM 726 OE1 GLN A 78 40.452 7.835 13.491 1.00 71.35 -0.273 OA ATOM 727 NE2 GLN A 78 42.241 8.188 14.683 1.00 66.21 -0.369 N ATOM 728 1HE2 GLN A 78 43.185 8.573 14.719 1.00 0.00 0.159 HD ATOM 729 2HE2 GLN A 78 41.859 7.762 15.528 1.00 0.00 0.159 HD ATOM 730 N ALA A 79 45.402 11.217 11.363 1.00 39.45 -0.338 N ATOM 731 HN ALA A 79 44.938 12.104 11.167 1.00 0.00 0.164 HD ATOM 732 CA ALA A 79 46.537 10.816 10.540 1.00 35.19 0.159 C ATOM 733 C ALA A 79 47.785 10.528 11.369 1.00 35.54 0.251 C ATOM 734 O ALA A 79 48.386 9.467 11.172 1.00 37.89 -0.271 OA ATOM 735 CB ALA A 79 46.789 11.902 9.521 1.00 29.18 0.034 C ATOM 736 N VAL A 80 48.079 11.399 12.343 1.00 34.57 -0.338 N ATOM 737 HN VAL A 80 47.484 12.223 12.430 1.00 0.00 0.164 HD ATOM 738 CA VAL A 80 49.196 11.262 13.302 1.00 30.28 0.159 C ATOM 739 C VAL A 80 49.112 9.911 14.023 1.00 31.71 0.251 C ATOM 740 O VAL A 80 50.110 9.183 14.081 1.00 28.34 -0.271 OA ATOM 741 CB VAL A 80 49.172 12.394 14.384 1.00 30.61 0.029 C ATOM 742 CG1 VAL A 80 50.303 12.247 15.406 1.00 28.68 0.002 C ATOM 743 CG2 VAL A 80 49.331 13.727 13.674 1.00 32.85 0.002 C ATOM 744 N ASP A 81 47.916 9.569 14.504 1.00 31.22 -0.337 N ATOM 745 HN ASP A 81 47.130 10.207 14.382 1.00 0.00 0.164 HD ATOM 746 CA ASP A 81 47.705 8.306 15.199 1.00 31.99 0.170 C ATOM 747 C ASP A 81 47.855 7.101 14.298 1.00 35.52 0.252 C ATOM 748 O ASP A 81 48.453 6.104 14.696 1.00 31.58 -0.271 OA ATOM 749 CB ASP A 81 46.333 8.258 15.821 1.00 29.51 0.129 C ATOM 750 CG ASP A 81 46.369 8.985 17.133 1.00 34.36 0.188 C ATOM 751 OD1 ASP A 81 47.212 8.632 17.991 1.00 38.14 -0.647 OA ATOM 752 OD2 ASP A 81 45.559 9.913 17.304 1.00 36.79 -0.647 OA ATOM 753 N ASN A 82 47.327 7.241 13.085 1.00 38.92 -0.337 N ATOM 754 HN ASN A 82 46.860 8.117 12.851 1.00 0.00 0.164 HD ATOM 755 CA ASN A 82 47.392 6.192 12.082 1.00 41.64 0.169 C ATOM 756 C ASN A 82 48.872 5.917 11.813 1.00 43.29 0.251 C ATOM 757 O ASN A 82 49.320 4.769 11.915 1.00 48.17 -0.271 OA ATOM 758 CB ASN A 82 46.692 6.638 10.795 1.00 43.84 0.119 C ATOM 759 CG ASN A 82 45.171 6.639 10.832 1.00 47.01 0.230 C ATOM 760 OD1 ASN A 82 44.537 6.629 9.777 1.00 47.60 -0.273 OA ATOM 761 ND2 ASN A 82 44.474 6.688 11.960 1.00 49.41 -0.369 N ATOM 762 1HD2 ASN A 82 44.999 6.696 12.834 1.00 0.00 0.159 HD ATOM 763 2HD2 ASN A 82 43.454 6.689 11.985 1.00 0.00 0.159 HD ATOM 764 N PHE A 83 49.667 6.953 11.591 1.00 41.69 -0.337 N ATOM 765 HN PHE A 83 49.272 7.893 11.588 1.00 0.00 0.164 HD ATOM 766 CA PHE A 83 51.094 6.779 11.351 1.00 40.18 0.164 C ATOM 767 C PHE A 83 51.852 6.226 12.554 1.00 43.20 0.251 C ATOM 768 O PHE A 83 52.722 5.365 12.377 1.00 43.53 -0.271 OA ATOM 769 CB PHE A 83 51.690 8.110 10.912 1.00 40.04 0.058 C ATOM 770 CG PHE A 83 51.837 8.143 9.424 1.00 40.68 -0.020 A ATOM 771 CD1 PHE A 83 52.712 7.241 8.786 1.00 43.76 -0.004 A ATOM 772 CD2 PHE A 83 51.099 9.058 8.655 1.00 41.93 -0.004 A ATOM 773 CE1 PHE A 83 52.849 7.253 7.398 1.00 43.48 0.000 A ATOM 774 CE2 PHE A 83 51.232 9.077 7.263 1.00 43.85 0.000 A ATOM 775 CZ PHE A 83 52.105 8.174 6.640 1.00 45.04 0.000 A ATOM 776 N ILE A 84 51.502 6.692 13.756 1.00 43.13 -0.338 N ATOM 777 HN ILE A 84 50.802 7.432 13.801 1.00 0.00 0.164 HD ATOM 778 CA ILE A 84 52.068 6.199 15.009 1.00 45.19 0.159 C ATOM 779 C ILE A 84 51.835 4.683 15.106 1.00 46.21 0.251 C ATOM 780 O ILE A 84 52.799 3.933 15.312 1.00 45.47 -0.271 OA ATOM 781 CB ILE A 84 51.407 6.964 16.214 1.00 44.86 0.029 C ATOM 782 CG1 ILE A 84 52.066 8.356 16.296 1.00 43.34 0.002 C ATOM 783 CG2 ILE A 84 51.603 6.237 17.550 1.00 43.93 0.002 C ATOM 784 CD1 ILE A 84 51.466 9.292 17.315 1.00 40.58 0.000 C ATOM 785 N GLU A 85 50.578 4.270 14.913 1.00 45.50 -0.338 N ATOM 786 HN GLU A 85 49.869 4.976 14.717 1.00 0.00 0.164 HD ATOM 787 CA GLU A 85 50.156 2.878 14.965 1.00 45.46 0.160 C ATOM 788 C GLU A 85 50.976 2.039 14.011 1.00 45.41 0.251 C ATOM 789 O GLU A 85 51.482 1.003 14.436 1.00 48.79 -0.271 OA ATOM 790 CB GLU A 85 48.675 2.717 14.595 1.00 47.53 0.043 C ATOM 791 CG GLU A 85 47.723 2.433 15.760 1.00 52.89 0.100 C ATOM 792 CD GLU A 85 47.227 3.627 16.579 1.00 57.39 0.185 C ATOM 793 OE1 GLU A 85 48.045 4.333 17.229 1.00 59.38 -0.647 OA ATOM 794 OE2 GLU A 85 45.992 3.855 16.572 1.00 57.09 -0.647 OA ATOM 795 N LYS A 86 51.167 2.479 12.769 1.00 44.63 -0.338 N ATOM 796 HN LYS A 86 50.747 3.363 12.482 1.00 0.00 0.164 HD ATOM 797 CA LYS A 86 51.968 1.718 11.807 1.00 41.37 0.159 C ATOM 798 C LYS A 86 53.455 1.639 12.178 1.00 39.52 0.251 C ATOM 799 O LYS A 86 54.073 0.598 11.972 1.00 38.41 -0.271 OA ATOM 800 CB LYS A 86 51.868 2.325 10.397 1.00 43.78 0.032 C ATOM 801 CG LYS A 86 50.746 1.899 9.455 1.00 45.91 0.004 C ATOM 802 CD LYS A 86 49.383 2.478 9.783 1.00 51.34 0.032 C ATOM 803 CE LYS A 86 48.663 2.968 8.525 1.00 51.78 0.206 C ATOM 804 NZ LYS A 86 47.355 3.625 8.836 1.00 57.89 -0.064 N ATOM 805 HZ1 LYS A 86 46.875 3.952 7.997 1.00 0.00 0.275 HD ATOM 806 HZ2 LYS A 86 47.474 4.382 9.510 1.00 0.00 0.275 HD ATOM 807 HZ3 LYS A 86 46.756 3.010 9.386 1.00 0.00 0.275 HD ATOM 808 N LEU A 87 54.052 2.680 12.747 1.00 38.05 -0.338 N ATOM 809 HN LEU A 87 53.486 3.492 12.996 1.00 0.00 0.164 HD ATOM 810 CA LEU A 87 55.481 2.712 13.031 1.00 33.85 0.159 C ATOM 811 C LEU A 87 55.918 1.891 14.231 1.00 34.47 0.251 C ATOM 812 O LEU A 87 56.999 1.304 14.201 1.00 33.45 -0.271 OA ATOM 813 CB LEU A 87 55.906 4.173 13.218 1.00 33.78 0.032 C ATOM 814 CG LEU A 87 55.878 5.039 11.966 1.00 32.54 0.002 C ATOM 815 CD1 LEU A 87 55.775 6.492 12.350 1.00 33.54 0.000 C ATOM 816 CD2 LEU A 87 57.128 4.773 11.150 1.00 32.39 0.000 C ATOM 817 N VAL A 88 55.067 1.774 15.248 1.00 37.10 -0.338 N ATOM 818 HN VAL A 88 54.129 2.166 15.162 1.00 0.00 0.164 HD ATOM 819 CA VAL A 88 55.451 1.093 16.490 1.00 38.78 0.160 C ATOM 820 C VAL A 88 55.868 -0.372 16.315 1.00 38.91 0.254 C ATOM 821 O VAL A 88 56.964 -0.681 16.787 1.00 37.81 -0.270 OA ATOM 822 CB VAL A 88 54.284 1.226 17.530 1.00 39.05 0.029 C ATOM 823 CG1 VAL A 88 54.544 0.455 18.822 1.00 38.26 0.002 C ATOM 824 CG2 VAL A 88 54.175 2.702 17.901 1.00 34.96 0.002 C ATOM 825 N PRO A 89 55.187 -1.311 15.627 1.00 38.95 -0.312 N ATOM 826 CA PRO A 89 55.749 -2.640 15.369 1.00 39.94 0.163 C ATOM 827 C PRO A 89 57.105 -2.612 14.682 1.00 39.89 0.251 C ATOM 828 O PRO A 89 57.844 -3.581 14.860 1.00 40.42 -0.271 OA ATOM 829 CB PRO A 89 54.694 -3.367 14.534 1.00 42.17 0.034 C ATOM 830 CG PRO A 89 54.126 -2.200 13.798 1.00 42.35 0.027 C ATOM 831 CD PRO A 89 53.904 -1.204 14.910 1.00 40.37 0.105 C ATOM 832 N LEU A 90 57.411 -1.542 13.938 1.00 39.27 -0.338 N ATOM 833 HN LEU A 90 56.735 -0.781 13.876 1.00 0.00 0.164 HD ATOM 834 CA LEU A 90 58.666 -1.419 13.214 1.00 38.10 0.159 C ATOM 835 C LEU A 90 59.796 -0.797 14.011 1.00 42.21 0.251 C ATOM 836 O LEU A 90 60.935 -0.771 13.516 1.00 47.11 -0.271 OA ATOM 837 CB LEU A 90 58.521 -0.577 11.940 1.00 36.44 0.032 C ATOM 838 CG LEU A 90 57.816 -1.136 10.702 1.00 38.91 0.002 C ATOM 839 CD1 LEU A 90 58.221 -2.583 10.428 1.00 38.66 0.000 C ATOM 840 CD2 LEU A 90 56.336 -1.132 10.954 1.00 41.02 0.000 C ATOM 841 N LEU A 91 59.545 -0.291 15.210 1.00 40.80 -0.338 N ATOM 842 HN LEU A 91 58.619 -0.391 15.626 1.00 0.00 0.164 HD ATOM 843 CA LEU A 91 60.600 0.408 15.928 1.00 40.59 0.159 C ATOM 844 C LEU A 91 61.192 -0.274 17.157 1.00 40.56 0.251 C ATOM 845 O LEU A 91 60.548 -1.036 17.886 1.00 37.98 -0.271 OA ATOM 846 CB LEU A 91 60.085 1.798 16.332 1.00 43.02 0.032 C ATOM 847 CG LEU A 91 59.800 2.818 15.223 1.00 44.83 0.002 C ATOM 848 CD1 LEU A 91 58.986 3.947 15.822 1.00 45.67 0.000 C ATOM 849 CD2 LEU A 91 61.098 3.316 14.597 1.00 46.29 0.000 C ATOM 850 N ASP A 92 62.471 -0.015 17.369 1.00 44.58 -0.337 N ATOM 851 HN ASP A 92 62.995 0.525 16.680 1.00 0.00 0.164 HD ATOM 852 CA ASP A 92 63.144 -0.489 18.573 1.00 47.51 0.170 C ATOM 853 C ASP A 92 62.870 0.430 19.760 1.00 45.87 0.251 C ATOM 854 O ASP A 92 62.442 1.590 19.644 1.00 47.26 -0.271 OA ATOM 855 CB ASP A 92 64.673 -0.603 18.350 1.00 51.53 0.129 C ATOM 856 CG ASP A 92 65.064 -1.946 17.746 1.00 54.12 0.188 C ATOM 857 OD1 ASP A 92 64.607 -2.993 18.269 1.00 55.03 -0.647 OA ATOM 858 OD2 ASP A 92 65.828 -1.966 16.755 1.00 53.97 -0.647 OA ATOM 859 N ILE A 93 63.164 -0.152 20.906 1.00 42.77 -0.338 N ATOM 860 HN ILE A 93 63.535 -1.102 20.897 1.00 0.00 0.164 HD ATOM 861 CA ILE A 93 62.975 0.519 22.181 1.00 40.61 0.159 C ATOM 862 C ILE A 93 64.065 1.604 22.262 1.00 40.08 0.251 C ATOM 863 O ILE A 93 65.255 1.344 22.029 1.00 39.25 -0.271 OA ATOM 864 CB ILE A 93 63.075 -0.576 23.292 1.00 39.39 0.029 C ATOM 865 CG1 ILE A 93 62.050 -1.700 22.969 1.00 41.32 0.002 C ATOM 866 CG2 ILE A 93 62.784 0.003 24.662 1.00 39.47 0.002 C ATOM 867 CD1 ILE A 93 60.606 -1.315 22.623 1.00 40.45 0.000 C ATOM 868 N GLY A 94 63.598 2.832 22.486 1.00 38.94 -0.336 N ATOM 869 HN GLY A 94 62.595 2.965 22.618 1.00 0.00 0.164 HD ATOM 870 CA GLY A 94 64.477 3.986 22.547 1.00 37.13 0.189 C ATOM 871 C GLY A 94 64.431 4.863 21.295 1.00 38.59 0.253 C ATOM 872 O GLY A 94 65.172 5.852 21.238 1.00 39.96 -0.270 OA ATOM 873 N ASP A 95 63.599 4.504 20.303 1.00 38.61 -0.337 N ATOM 874 HN ASP A 95 63.059 3.647 20.420 1.00 0.00 0.164 HD ATOM 875 CA ASP A 95 63.418 5.263 19.066 1.00 39.84 0.170 C ATOM 876 C ASP A 95 62.424 6.409 19.262 1.00 39.38 0.251 C ATOM 877 O ASP A 95 61.518 6.306 20.094 1.00 42.71 -0.271 OA ATOM 878 CB ASP A 95 62.957 4.290 17.950 1.00 41.15 0.129 C ATOM 879 CG ASP A 95 64.073 3.404 17.378 1.00 40.13 0.188 C ATOM 880 OD1 ASP A 95 65.277 3.641 17.636 1.00 38.41 -0.647 OA ATOM 881 OD2 ASP A 95 63.745 2.467 16.628 1.00 37.21 -0.647 OA ATOM 882 N ILE A 96 62.629 7.469 18.487 1.00 34.44 -0.338 N ATOM 883 HN ILE A 96 63.273 7.358 17.704 1.00 0.00 0.164 HD ATOM 884 CA ILE A 96 62.010 8.775 18.663 1.00 30.42 0.159 C ATOM 885 C ILE A 96 61.056 9.224 17.559 1.00 27.98 0.251 C ATOM 886 O ILE A 96 61.489 9.420 16.423 1.00 32.49 -0.271 OA ATOM 887 CB ILE A 96 63.166 9.804 18.836 1.00 31.21 0.029 C ATOM 888 CG1 ILE A 96 64.133 9.310 19.932 1.00 28.12 0.002 C ATOM 889 CG2 ILE A 96 62.588 11.182 19.202 1.00 31.34 0.002 C ATOM 890 CD1 ILE A 96 65.521 9.867 19.824 1.00 22.63 0.000 C ATOM 891 N ILE A 97 59.783 9.411 17.820 1.00 25.35 -0.338 N ATOM 892 HN ILE A 97 59.440 9.199 18.757 1.00 0.00 0.164 HD ATOM 893 CA ILE A 97 58.836 9.911 16.823 1.00 25.75 0.159 C ATOM 894 C ILE A 97 58.625 11.367 17.276 1.00 25.87 0.251 C ATOM 895 O ILE A 97 58.608 11.676 18.478 1.00 30.71 -0.271 OA ATOM 896 CB ILE A 97 57.504 9.104 16.845 1.00 23.86 0.029 C ATOM 897 CG1 ILE A 97 57.829 7.655 16.473 1.00 21.22 0.002 C ATOM 898 CG2 ILE A 97 56.477 9.681 15.860 1.00 24.11 0.002 C ATOM 899 CD1 ILE A 97 56.652 6.691 16.469 1.00 23.83 0.000 C ATOM 900 N ILE A 98 58.528 12.276 16.326 1.00 23.16 -0.338 N ATOM 901 HN ILE A 98 58.517 11.967 15.354 1.00 0.00 0.164 HD ATOM 902 CA ILE A 98 58.436 13.696 16.603 1.00 25.02 0.159 C ATOM 903 C ILE A 98 57.248 14.196 15.795 1.00 26.78 0.251 C ATOM 904 O ILE A 98 57.241 14.053 14.567 1.00 25.50 -0.271 OA ATOM 905 CB ILE A 98 59.732 14.426 16.147 1.00 25.75 0.029 C ATOM 906 CG1 ILE A 98 60.999 13.707 16.669 1.00 21.15 0.002 C ATOM 907 CG2 ILE A 98 59.661 15.852 16.668 1.00 25.25 0.002 C ATOM 908 CD1 ILE A 98 62.332 13.989 16.015 1.00 19.49 0.000 C ATOM 909 N ASP A 99 56.209 14.737 16.400 1.00 30.05 -0.337 N ATOM 910 HN ASP A 99 56.195 14.766 17.419 1.00 0.00 0.164 HD ATOM 911 CA ASP A 99 55.071 15.299 15.661 1.00 28.42 0.170 C ATOM 912 C ASP A 99 55.237 16.816 15.605 1.00 26.62 0.252 C ATOM 913 O ASP A 99 55.161 17.474 16.658 1.00 24.60 -0.271 OA ATOM 914 CB ASP A 99 53.770 14.921 16.379 1.00 28.16 0.129 C ATOM 915 CG ASP A 99 52.526 15.681 15.974 1.00 24.74 0.188 C ATOM 916 OD1 ASP A 99 52.336 15.974 14.775 1.00 24.55 -0.647 OA ATOM 917 OD2 ASP A 99 51.736 15.992 16.880 1.00 26.84 -0.647 OA ATOM 918 N GLY A 100 55.439 17.297 14.383 1.00 24.95 -0.336 N ATOM 919 HN GLY A 100 55.474 16.645 13.599 1.00 0.00 0.164 HD ATOM 920 CA GLY A 100 55.612 18.719 14.119 1.00 25.46 0.189 C ATOM 921 C GLY A 100 54.365 19.458 13.651 1.00 20.96 0.253 C ATOM 922 O GLY A 100 54.413 20.642 13.341 1.00 24.83 -0.270 OA ATOM 923 N GLY A 101 53.248 18.771 13.501 1.00 25.21 -0.336 N ATOM 924 HN GLY A 101 53.261 17.767 13.683 1.00 0.00 0.164 HD ATOM 925 CA GLY A 101 51.997 19.393 13.085 1.00 24.79 0.189 C ATOM 926 C GLY A 101 51.337 20.159 14.218 1.00 25.66 0.253 C ATOM 927 O GLY A 101 51.639 19.955 15.406 1.00 24.35 -0.270 OA ATOM 928 N ASN A 102 50.377 21.013 13.895 1.00 27.41 -0.337 N ATOM 929 HN ASN A 102 50.114 21.126 12.916 1.00 0.00 0.164 HD ATOM 930 CA ASN A 102 49.686 21.798 14.924 1.00 30.45 0.169 C ATOM 931 C ASN A 102 48.617 20.947 15.619 1.00 30.98 0.251 C ATOM 932 O ASN A 102 47.427 20.927 15.322 1.00 29.20 -0.271 OA ATOM 933 CB ASN A 102 49.089 23.057 14.268 1.00 33.76 0.119 C ATOM 934 CG ASN A 102 50.063 24.228 14.186 1.00 37.30 0.230 C ATOM 935 OD1 ASN A 102 49.974 25.185 14.951 1.00 36.65 -0.273 OA ATOM 936 ND2 ASN A 102 51.010 24.227 13.274 1.00 39.22 -0.369 N ATOM 937 1HD2 ASN A 102 51.661 25.010 13.219 1.00 0.00 0.159 HD ATOM 938 2HD2 ASN A 102 51.084 23.432 12.639 1.00 0.00 0.159 HD ATOM 939 N SER A 103 49.128 20.078 16.466 1.00 30.98 -0.336 N ATOM 940 HN SER A 103 50.140 20.043 16.588 1.00 0.00 0.164 HD ATOM 941 CA SER A 103 48.296 19.170 17.231 1.00 30.20 0.189 C ATOM 942 C SER A 103 47.931 19.910 18.501 1.00 32.06 0.253 C ATOM 943 O SER A 103 48.726 20.750 18.944 1.00 36.28 -0.270 OA ATOM 944 CB SER A 103 49.077 17.906 17.575 1.00 25.93 0.169 C ATOM 945 OG SER A 103 49.375 17.165 16.407 1.00 26.99 -0.380 OA ATOM 946 HG SER A 103 49.861 16.378 16.621 1.00 0.00 0.211 HD ATOM 947 N GLU A 104 46.769 19.618 19.065 1.00 33.45 -0.337 N ATOM 948 HN GLU A 104 46.111 18.992 18.602 1.00 0.00 0.164 HD ATOM 949 CA GLU A 104 46.449 20.200 20.345 1.00 35.58 0.160 C ATOM 950 C GLU A 104 47.095 19.356 21.440 1.00 33.03 0.251 C ATOM 951 O GLU A 104 47.172 18.121 21.452 1.00 27.86 -0.271 OA ATOM 952 CB GLU A 104 44.945 20.283 20.514 1.00 43.42 0.043 C ATOM 953 CG GLU A 104 44.117 19.039 20.381 1.00 53.60 0.100 C ATOM 954 CD GLU A 104 42.696 19.367 20.783 1.00 61.47 0.185 C ATOM 955 OE1 GLU A 104 41.944 19.906 19.934 1.00 64.25 -0.647 OA ATOM 956 OE2 GLU A 104 42.346 19.099 21.957 1.00 64.89 -0.647 OA ATOM 957 N TYR A 105 47.506 20.126 22.415 1.00 31.93 -0.337 N ATOM 958 HN TYR A 105 47.229 21.108 22.405 1.00 0.00 0.164 HD ATOM 959 CA TYR A 105 48.331 19.659 23.504 1.00 28.19 0.164 C ATOM 960 C TYR A 105 47.830 18.435 24.261 1.00 27.75 0.251 C ATOM 961 O TYR A 105 48.646 17.675 24.772 1.00 25.89 -0.271 OA ATOM 962 CB TYR A 105 48.546 20.846 24.446 1.00 24.77 0.058 C ATOM 963 CG TYR A 105 47.401 21.285 25.345 1.00 19.64 -0.020 A ATOM 964 CD1 TYR A 105 46.404 22.177 24.934 1.00 17.51 -0.002 A ATOM 965 CD2 TYR A 105 47.380 20.836 26.668 1.00 20.77 -0.002 A ATOM 966 CE1 TYR A 105 45.418 22.601 25.824 1.00 18.69 0.024 A ATOM 967 CE2 TYR A 105 46.404 21.252 27.565 1.00 21.60 0.024 A ATOM 968 CZ TYR A 105 45.426 22.136 27.140 1.00 21.28 0.089 A ATOM 969 OH TYR A 105 44.535 22.608 28.070 1.00 21.05 -0.359 OA ATOM 970 HH TYR A 105 44.540 22.292 28.966 1.00 0.00 0.217 HD ATOM 971 N ARG A 106 46.526 18.192 24.342 1.00 32.23 -0.338 N ATOM 972 HN ARG A 106 45.856 18.803 23.876 1.00 0.00 0.164 HD ATOM 973 CA ARG A 106 46.067 17.038 25.108 1.00 35.35 0.159 C ATOM 974 C ARG A 106 46.257 15.701 24.395 1.00 33.53 0.251 C ATOM 975 O ARG A 106 46.473 14.685 25.055 1.00 32.03 -0.271 OA ATOM 976 CB ARG A 106 44.607 17.283 25.519 1.00 39.34 0.034 C ATOM 977 CG ARG A 106 44.648 17.995 26.871 1.00 46.15 0.027 C ATOM 978 CD ARG A 106 43.328 18.376 27.498 1.00 52.79 0.116 C ATOM 979 NE ARG A 106 42.696 19.414 26.699 1.00 59.20 -0.212 N ATOM 980 HE ARG A 106 43.110 19.616 25.789 1.00 0.00 0.178 HD ATOM 981 CZ ARG A 106 41.624 20.126 27.050 1.00 63.25 0.666 C ATOM 982 NH1 ARG A 106 40.998 19.956 28.221 1.00 64.00 -0.235 N ATOM 983 1HH1 ARG A 106 41.350 19.269 28.888 1.00 0.00 0.174 HD ATOM 984 2HH1 ARG A 106 40.178 20.500 28.489 1.00 0.00 0.174 HD ATOM 985 NH2 ARG A 106 41.166 21.021 26.181 1.00 64.22 -0.235 N ATOM 986 1HH2 ARG A 106 41.643 21.151 25.289 1.00 0.00 0.174 HD ATOM 987 2HH2 ARG A 106 40.346 21.565 26.449 1.00 0.00 0.174 HD ATOM 988 N ASP A 107 46.348 15.721 23.067 1.00 33.07 -0.337 N ATOM 989 HN ASP A 107 46.234 16.614 22.588 1.00 0.00 0.164 HD ATOM 990 CA ASP A 107 46.604 14.521 22.253 1.00 29.94 0.170 C ATOM 991 C ASP A 107 48.073 14.138 22.396 1.00 27.45 0.252 C ATOM 992 O ASP A 107 48.446 12.971 22.539 1.00 26.70 -0.271 OA ATOM 993 CB ASP A 107 46.278 14.801 20.780 1.00 34.78 0.129 C ATOM 994 CG ASP A 107 44.790 14.832 20.495 1.00 37.94 0.188 C ATOM 995 OD1 ASP A 107 44.047 15.597 21.140 1.00 42.50 -0.647 OA ATOM 996 OD2 ASP A 107 44.350 14.073 19.613 1.00 46.76 -0.647 OA ATOM 997 N THR A 108 48.898 15.166 22.412 1.00 26.75 -0.336 N ATOM 998 HN THR A 108 48.512 16.103 22.293 1.00 0.00 0.164 HD ATOM 999 CA THR A 108 50.321 15.025 22.590 1.00 25.29 0.186 C ATOM 1000 C THR A 108 50.623 14.350 23.922 1.00 28.86 0.253 C ATOM 1001 O THR A 108 51.456 13.438 23.910 1.00 34.45 -0.270 OA ATOM 1002 CB THR A 108 50.945 16.431 22.501 1.00 25.09 0.140 C ATOM 1003 OG1 THR A 108 50.493 17.010 21.269 1.00 23.74 -0.382 OA ATOM 1004 HG1 THR A 108 49.543 17.017 21.255 1.00 0.00 0.210 HD ATOM 1005 CG2 THR A 108 52.471 16.419 22.523 1.00 25.03 0.034 C ATOM 1006 N MET A 109 49.974 14.695 25.042 1.00 28.43 -0.337 N ATOM 1007 HN MET A 109 49.249 15.412 25.013 1.00 0.00 0.164 HD ATOM 1008 CA MET A 109 50.308 14.041 26.306 1.00 30.84 0.160 C ATOM 1009 C MET A 109 49.799 12.626 26.394 1.00 26.76 0.251 C ATOM 1010 O MET A 109 50.468 11.811 27.019 1.00 30.38 -0.271 OA ATOM 1011 CB MET A 109 49.788 14.829 27.511 1.00 33.45 0.043 C ATOM 1012 CG MET A 109 48.485 15.563 27.456 1.00 37.66 0.060 C ATOM 1013 SD MET A 109 48.442 16.931 28.629 1.00 43.56 -0.139 SA ATOM 1014 CE MET A 109 49.455 18.187 27.858 1.00 45.26 0.069 C ATOM 1015 N ARG A 110 48.725 12.341 25.679 1.00 27.44 -0.338 N ATOM 1016 HN ARG A 110 48.282 13.101 25.163 1.00 0.00 0.164 HD ATOM 1017 CA ARG A 110 48.128 11.010 25.577 1.00 30.76 0.159 C ATOM 1018 C ARG A 110 49.127 10.101 24.864 1.00 31.19 0.251 C ATOM 1019 O ARG A 110 49.604 9.084 25.388 1.00 29.35 -0.271 OA ATOM 1020 CB ARG A 110 46.825 11.093 24.766 1.00 32.76 0.034 C ATOM 1021 CG ARG A 110 45.938 9.857 24.774 1.00 39.34 0.027 C ATOM 1022 CD ARG A 110 44.924 9.852 23.634 1.00 43.37 0.116 C ATOM 1023 NE ARG A 110 45.611 9.600 22.368 1.00 45.49 -0.212 N ATOM 1024 HE ARG A 110 46.341 8.887 22.379 1.00 0.00 0.178 HD ATOM 1025 CZ ARG A 110 45.385 10.203 21.200 1.00 46.70 0.666 C ATOM 1026 NH1 ARG A 110 44.464 11.147 21.007 1.00 47.02 -0.235 N ATOM 1027 1HH1 ARG A 110 43.853 11.404 21.782 1.00 0.00 0.174 HD ATOM 1028 2HH1 ARG A 110 44.291 11.608 20.114 1.00 0.00 0.174 HD ATOM 1029 NH2 ARG A 110 46.172 9.872 20.201 1.00 47.64 -0.235 N ATOM 1030 1HH2 ARG A 110 46.877 9.150 20.349 1.00 0.00 0.174 HD ATOM 1031 2HH2 ARG A 110 45.999 10.333 19.308 1.00 0.00 0.174 HD ATOM 1032 N ARG A 111 49.496 10.569 23.684 1.00 28.37 -0.338 N ATOM 1033 HN ARG A 111 49.116 11.457 23.356 1.00 0.00 0.164 HD ATOM 1034 CA ARG A 111 50.430 9.843 22.849 1.00 27.62 0.159 C ATOM 1035 C ARG A 111 51.766 9.669 23.547 1.00 27.65 0.251 C ATOM 1036 O ARG A 111 52.340 8.590 23.466 1.00 30.96 -0.271 OA ATOM 1037 CB ARG A 111 50.623 10.590 21.522 1.00 24.69 0.034 C ATOM 1038 CG ARG A 111 49.383 10.642 20.655 1.00 21.47 0.027 C ATOM 1039 CD ARG A 111 49.592 11.581 19.492 1.00 22.90 0.116 C ATOM 1040 NE ARG A 111 48.382 11.647 18.681 1.00 26.23 -0.212 N ATOM 1041 HE ARG A 111 47.815 10.802 18.617 1.00 0.00 0.178 HD ATOM 1042 CZ ARG A 111 47.956 12.721 18.016 1.00 27.60 0.666 C ATOM 1043 NH1 ARG A 111 48.619 13.877 18.017 1.00 25.82 -0.235 N ATOM 1044 1HH1 ARG A 111 48.293 14.699 17.508 1.00 0.00 0.174 HD ATOM 1045 2HH1 ARG A 111 49.521 13.926 18.492 1.00 0.00 0.174 HD ATOM 1046 NH2 ARG A 111 46.786 12.658 17.400 1.00 27.54 -0.235 N ATOM 1047 1HH2 ARG A 111 46.460 13.480 16.891 1.00 0.00 0.174 HD ATOM 1048 2HH2 ARG A 111 46.279 11.773 17.399 1.00 0.00 0.174 HD ATOM 1049 N CYS A 112 52.235 10.680 24.263 1.00 29.07 -0.337 N ATOM 1050 HN CYS A 112 51.675 11.528 24.346 1.00 0.00 0.164 HD ATOM 1051 CA CYS A 112 53.524 10.618 24.934 1.00 33.36 0.171 C ATOM 1052 C CYS A 112 53.531 9.538 26.025 1.00 35.70 0.252 C ATOM 1053 O CYS A 112 54.488 8.762 26.072 1.00 31.98 -0.271 OA ATOM 1054 CB CYS A 112 53.803 12.012 25.498 1.00 32.01 0.100 C ATOM 1055 SG CYS A 112 55.489 12.309 26.083 1.00 42.75 -0.080 SA ATOM 1056 N ARG A 113 52.490 9.458 26.869 1.00 39.97 -0.337 N ATOM 1057 HN ARG A 113 51.732 10.132 26.759 1.00 0.00 0.164 HD ATOM 1058 CA ARG A 113 52.376 8.467 27.933 1.00 45.06 0.159 C ATOM 1059 C ARG A 113 52.314 7.059 27.323 1.00 45.80 0.251 C ATOM 1060 O ARG A 113 53.174 6.215 27.635 1.00 45.16 -0.271 OA ATOM 1061 CB ARG A 113 51.118 8.813 28.734 1.00 51.91 0.034 C ATOM 1062 CG ARG A 113 50.976 8.277 30.152 1.00 59.89 0.027 C ATOM 1063 CD ARG A 113 50.096 9.233 30.959 1.00 69.99 0.116 C ATOM 1064 NE ARG A 113 50.709 10.564 31.175 1.00 79.98 -0.212 N ATOM 1065 HE ARG A 113 51.524 10.599 31.787 1.00 0.00 0.178 HD ATOM 1066 CZ ARG A 113 50.300 11.730 30.646 1.00 84.24 0.666 C ATOM 1067 NH1 ARG A 113 49.243 11.789 29.832 1.00 86.74 -0.235 N ATOM 1068 1HH1 ARG A 113 48.752 10.923 29.609 1.00 0.00 0.174 HD ATOM 1069 2HH1 ARG A 113 48.933 12.674 29.431 1.00 0.00 0.174 HD ATOM 1070 NH2 ARG A 113 50.943 12.864 30.938 1.00 86.76 -0.235 N ATOM 1071 1HH2 ARG A 113 51.750 12.819 31.560 1.00 0.00 0.174 HD ATOM 1072 2HH2 ARG A 113 50.633 13.749 30.537 1.00 0.00 0.174 HD ATOM 1073 N ASP A 114 51.366 6.853 26.402 1.00 42.88 -0.337 N ATOM 1074 HN ASP A 114 50.725 7.615 26.179 1.00 0.00 0.164 HD ATOM 1075 CA ASP A 114 51.212 5.579 25.702 1.00 43.29 0.170 C ATOM 1076 C ASP A 114 52.523 5.105 25.070 1.00 39.97 0.251 C ATOM 1077 O ASP A 114 53.001 4.008 25.380 1.00 44.20 -0.271 OA ATOM 1078 CB ASP A 114 50.144 5.687 24.583 1.00 46.98 0.129 C ATOM 1079 CG ASP A 114 48.708 5.905 25.046 1.00 52.64 0.188 C ATOM 1080 OD1 ASP A 114 48.463 6.113 26.261 1.00 55.18 -0.647 OA ATOM 1081 OD2 ASP A 114 47.808 5.881 24.170 1.00 57.16 -0.647 OA ATOM 1082 N LEU A 115 53.150 5.907 24.235 1.00 33.60 -0.338 N ATOM 1083 HN LEU A 115 52.757 6.826 24.031 1.00 0.00 0.164 HD ATOM 1084 CA LEU A 115 54.389 5.504 23.601 1.00 32.21 0.159 C ATOM 1085 C LEU A 115 55.493 5.291 24.632 1.00 35.49 0.251 C ATOM 1086 O LEU A 115 56.228 4.311 24.479 1.00 35.79 -0.271 OA ATOM 1087 CB LEU A 115 54.814 6.555 22.585 1.00 28.35 0.032 C ATOM 1088 CG LEU A 115 53.968 6.694 21.331 1.00 25.47 0.002 C ATOM 1089 CD1 LEU A 115 54.719 7.609 20.404 1.00 26.93 0.000 C ATOM 1090 CD2 LEU A 115 53.791 5.378 20.600 1.00 23.00 0.000 C ATOM 1091 N LYS A 116 55.556 6.101 25.704 1.00 38.04 -0.338 N ATOM 1092 HN LYS A 116 54.859 6.841 25.788 1.00 0.00 0.164 HD ATOM 1093 CA LYS A 116 56.566 5.983 26.758 1.00 38.92 0.159 C ATOM 1094 C LYS A 116 56.545 4.580 27.329 1.00 39.40 0.251 C ATOM 1095 O LYS A 116 57.623 3.974 27.400 1.00 39.19 -0.271 OA ATOM 1096 CB LYS A 116 56.323 6.961 27.916 1.00 41.44 0.032 C ATOM 1097 CG LYS A 116 57.238 6.932 29.151 1.00 41.33 0.004 C ATOM 1098 CD LYS A 116 56.817 8.076 30.080 1.00 44.67 0.032 C ATOM 1099 CE LYS A 116 57.633 8.216 31.367 1.00 46.98 0.206 C ATOM 1100 NZ LYS A 116 59.055 8.617 31.149 1.00 48.89 -0.064 N ATOM 1101 HZ1 LYS A 116 59.599 8.710 32.007 1.00 0.00 0.275 HD ATOM 1102 HZ2 LYS A 116 59.104 9.475 30.600 1.00 0.00 0.275 HD ATOM 1103 HZ3 LYS A 116 59.513 7.973 30.504 1.00 0.00 0.275 HD ATOM 1104 N ASP A 117 55.388 4.012 27.668 1.00 38.56 -0.337 N ATOM 1105 HN ASP A 117 54.491 4.481 27.538 1.00 0.00 0.164 HD ATOM 1106 CA ASP A 117 55.493 2.680 28.235 1.00 46.12 0.170 C ATOM 1107 C ASP A 117 55.594 1.596 27.163 1.00 47.17 0.251 C ATOM 1108 O ASP A 117 55.757 0.421 27.505 1.00 54.25 -0.271 OA ATOM 1109 CB ASP A 117 54.329 2.405 29.227 1.00 50.68 0.129 C ATOM 1110 CG ASP A 117 52.906 2.481 28.741 1.00 57.26 0.188 C ATOM 1111 OD1 ASP A 117 52.489 1.560 28.014 1.00 65.08 -0.647 OA ATOM 1112 OD2 ASP A 117 52.196 3.438 29.120 1.00 61.86 -0.647 OA ATOM 1113 N LYS A 118 55.562 1.936 25.879 1.00 43.10 -0.338 N ATOM 1114 HN LYS A 118 55.299 2.884 25.609 1.00 0.00 0.164 HD ATOM 1115 CA LYS A 118 55.904 0.952 24.852 1.00 39.68 0.159 C ATOM 1116 C LYS A 118 57.399 1.110 24.520 1.00 36.25 0.251 C ATOM 1117 O LYS A 118 57.899 0.480 23.585 1.00 35.24 -0.271 OA ATOM 1118 CB LYS A 118 55.048 1.158 23.602 1.00 40.49 0.032 C ATOM 1119 CG LYS A 118 53.580 0.857 23.830 1.00 44.73 0.004 C ATOM 1120 CD LYS A 118 52.822 1.288 22.583 1.00 48.39 0.032 C ATOM 1121 CE LYS A 118 51.299 1.129 22.684 1.00 54.46 0.206 C ATOM 1122 NZ LYS A 118 50.615 2.173 23.510 1.00 55.51 -0.064 N ATOM 1123 HZ1 LYS A 118 49.603 2.067 23.577 1.00 0.00 0.275 HD ATOM 1124 HZ2 LYS A 118 50.852 3.105 23.170 1.00 0.00 0.275 HD ATOM 1125 HZ3 LYS A 118 51.029 2.215 24.441 1.00 0.00 0.275 HD ATOM 1126 N GLY A 119 58.134 1.941 25.263 1.00 34.19 -0.336 N ATOM 1127 HN GLY A 119 57.673 2.457 26.013 1.00 0.00 0.164 HD ATOM 1128 CA GLY A 119 59.563 2.149 25.057 1.00 32.68 0.189 C ATOM 1129 C GLY A 119 59.930 3.144 23.959 1.00 34.19 0.253 C ATOM 1130 O GLY A 119 61.127 3.395 23.748 1.00 34.94 -0.270 OA ATOM 1131 N ILE A 120 58.953 3.741 23.281 1.00 35.94 -0.337 N ATOM 1132 HN ILE A 120 57.992 3.539 23.558 1.00 0.00 0.164 HD ATOM 1133 CA ILE A 120 59.159 4.672 22.159 1.00 34.66 0.159 C ATOM 1134 C ILE A 120 59.111 6.084 22.749 1.00 33.66 0.251 C ATOM 1135 O ILE A 120 58.165 6.398 23.468 1.00 33.69 -0.271 OA ATOM 1136 CB ILE A 120 58.028 4.503 21.088 1.00 31.74 0.029 C ATOM 1137 CG1 ILE A 120 58.003 3.052 20.556 1.00 31.17 0.002 C ATOM 1138 CG2 ILE A 120 58.258 5.469 19.945 1.00 29.28 0.002 C ATOM 1139 CD1 ILE A 120 59.264 2.545 19.876 1.00 30.01 0.000 C ATOM 1140 N LEU A 121 60.104 6.920 22.469 1.00 31.79 -0.338 N ATOM 1141 HN LEU A 121 60.844 6.593 21.848 1.00 0.00 0.164 HD ATOM 1142 CA LEU A 121 60.202 8.282 22.996 1.00 28.92 0.159 C ATOM 1143 C LEU A 121 59.529 9.300 22.067 1.00 29.88 0.251 C ATOM 1144 O LEU A 121 59.888 9.444 20.893 1.00 28.08 -0.271 OA ATOM 1145 CB LEU A 121 61.678 8.608 23.177 1.00 29.40 0.032 C ATOM 1146 CG LEU A 121 62.554 8.026 24.313 1.00 29.93 0.002 C ATOM 1147 CD1 LEU A 121 62.247 6.575 24.661 1.00 31.39 0.000 C ATOM 1148 CD2 LEU A 121 63.988 8.153 23.826 1.00 31.33 0.000 C ATOM 1149 N PHE A 122 58.528 9.992 22.572 1.00 31.28 -0.337 N ATOM 1150 HN PHE A 122 58.273 9.836 23.547 1.00 0.00 0.164 HD ATOM 1151 CA PHE A 122 57.767 10.969 21.804 1.00 30.33 0.164 C ATOM 1152 C PHE A 122 58.042 12.427 22.169 1.00 31.45 0.251 C ATOM 1153 O PHE A 122 58.300 12.792 23.324 1.00 29.10 -0.271 OA ATOM 1154 CB PHE A 122 56.277 10.651 21.983 1.00 26.77 0.058 C ATOM 1155 CG PHE A 122 55.313 11.353 21.066 1.00 26.02 -0.020 A ATOM 1156 CD1 PHE A 122 55.241 11.014 19.707 1.00 22.46 -0.004 A ATOM 1157 CD2 PHE A 122 54.461 12.361 21.565 1.00 28.51 -0.004 A ATOM 1158 CE1 PHE A 122 54.333 11.664 18.873 1.00 26.59 0.000 A ATOM 1159 CE2 PHE A 122 53.558 13.008 20.722 1.00 27.78 0.000 A ATOM 1160 CZ PHE A 122 53.493 12.656 19.375 1.00 27.21 0.000 A ATOM 1161 N VAL A 123 57.977 13.246 21.131 1.00 29.84 -0.338 N ATOM 1162 HN VAL A 123 57.856 12.853 20.198 1.00 0.00 0.164 HD ATOM 1163 CA VAL A 123 58.072 14.679 21.280 1.00 27.78 0.159 C ATOM 1164 C VAL A 123 57.169 15.349 20.247 1.00 28.02 0.251 C ATOM 1165 O VAL A 123 57.143 14.993 19.067 1.00 28.69 -0.271 OA ATOM 1166 CB VAL A 123 59.576 15.149 21.130 1.00 24.21 0.029 C ATOM 1167 CG1 VAL A 123 60.296 14.331 20.139 1.00 22.78 0.002 C ATOM 1168 CG2 VAL A 123 59.635 16.594 20.707 1.00 25.08 0.002 C ATOM 1169 N GLY A 124 56.367 16.273 20.761 1.00 25.44 -0.336 N ATOM 1170 HN GLY A 124 56.330 16.394 21.773 1.00 0.00 0.164 HD ATOM 1171 CA GLY A 124 55.554 17.103 19.928 1.00 25.15 0.189 C ATOM 1172 C GLY A 124 56.244 18.455 19.847 1.00 26.98 0.253 C ATOM 1173 O GLY A 124 56.458 19.114 20.882 1.00 30.28 -0.270 OA ATOM 1174 N SER A 125 56.611 18.855 18.651 1.00 21.87 -0.335 N ATOM 1175 HN SER A 125 56.453 18.258 17.839 1.00 0.00 0.164 HD ATOM 1176 CA SER A 125 57.240 20.145 18.494 1.00 24.24 0.189 C ATOM 1177 C SER A 125 56.320 21.073 17.712 1.00 24.16 0.254 C ATOM 1178 O SER A 125 55.621 20.635 16.797 1.00 26.71 -0.270 OA ATOM 1179 CB SER A 125 58.563 19.985 17.755 1.00 23.90 0.169 C ATOM 1180 OG SER A 125 59.283 21.207 17.850 1.00 26.47 -0.380 OA ATOM 1181 HG SER A 125 60.108 21.107 17.389 1.00 0.00 0.211 HD ATOM 1182 N GLY A 126 56.256 22.324 18.121 1.00 24.82 -0.336 N ATOM 1183 HN GLY A 126 56.707 22.599 18.994 1.00 0.00 0.164 HD ATOM 1184 CA GLY A 126 55.543 23.311 17.329 1.00 24.96 0.189 C ATOM 1185 C GLY A 126 56.527 23.879 16.323 1.00 27.92 0.253 C ATOM 1186 O GLY A 126 57.719 23.976 16.709 1.00 22.46 -0.270 OA ATOM 1187 N VAL A 127 56.081 24.155 15.065 1.00 28.08 -0.337 N ATOM 1188 HN VAL A 127 55.134 23.905 14.780 1.00 0.00 0.164 HD ATOM 1189 CA VAL A 127 56.990 24.817 14.135 1.00 26.00 0.159 C ATOM 1190 C VAL A 127 56.262 26.107 13.754 1.00 26.77 0.251 C ATOM 1191 O VAL A 127 55.053 26.078 13.498 1.00 29.49 -0.271 OA ATOM 1192 CB VAL A 127 57.212 23.978 12.858 1.00 25.39 0.029 C ATOM 1193 CG1 VAL A 127 58.285 24.628 11.980 1.00 22.10 0.002 C ATOM 1194 CG2 VAL A 127 57.584 22.563 13.254 1.00 20.24 0.002 C ATOM 1195 N SER A 128 57.024 27.181 13.738 1.00 25.33 -0.336 N ATOM 1196 HN SER A 128 58.009 27.098 13.989 1.00 0.00 0.164 HD ATOM 1197 CA SER A 128 56.496 28.472 13.374 1.00 24.79 0.189 C ATOM 1198 C SER A 128 57.465 29.097 12.373 1.00 23.05 0.254 C ATOM 1199 O SER A 128 58.680 28.899 12.450 1.00 24.81 -0.270 OA ATOM 1200 CB SER A 128 56.352 29.309 14.655 1.00 25.06 0.169 C ATOM 1201 OG SER A 128 55.767 30.593 14.427 1.00 29.47 -0.380 OA ATOM 1202 HG SER A 128 55.678 31.110 15.219 1.00 0.00 0.211 HD ATOM 1203 N GLY A 129 56.921 29.840 11.423 1.00 26.15 -0.336 N ATOM 1204 HN GLY A 129 55.907 29.944 11.382 1.00 0.00 0.164 HD ATOM 1205 CA GLY A 129 57.751 30.507 10.440 1.00 27.95 0.189 C ATOM 1206 C GLY A 129 57.200 30.400 9.042 1.00 32.19 0.253 C ATOM 1207 O GLY A 129 57.473 31.292 8.243 1.00 32.11 -0.270 OA ATOM 1208 N GLY A 130 56.418 29.357 8.743 1.00 36.01 -0.336 N ATOM 1209 HN GLY A 130 56.207 28.671 9.467 1.00 0.00 0.164 HD ATOM 1210 CA GLY A 130 55.860 29.176 7.409 1.00 37.90 0.189 C ATOM 1211 C GLY A 130 56.884 28.661 6.420 1.00 40.73 0.253 C ATOM 1212 O GLY A 130 57.992 28.350 6.848 1.00 45.13 -0.270 OA ATOM 1213 N GLU A 131 56.554 28.633 5.133 1.00 43.23 -0.337 N ATOM 1214 HN GLU A 131 55.665 29.054 4.863 1.00 0.00 0.164 HD ATOM 1215 CA GLU A 131 57.372 28.044 4.078 1.00 48.06 0.160 C ATOM 1216 C GLU A 131 58.844 28.411 4.048 1.00 49.42 0.251 C ATOM 1217 O GLU A 131 59.673 27.512 4.206 1.00 51.83 -0.271 OA ATOM 1218 CB GLU A 131 56.821 28.381 2.705 1.00 50.09 0.043 C ATOM 1219 CG GLU A 131 55.477 27.827 2.259 1.00 53.16 0.100 C ATOM 1220 CD GLU A 131 55.172 28.177 0.802 1.00 57.18 0.185 C ATOM 1221 OE1 GLU A 131 55.554 29.279 0.337 1.00 59.11 -0.647 OA ATOM 1222 OE2 GLU A 131 54.550 27.346 0.103 1.00 57.00 -0.647 OA ATOM 1223 N ASP A 132 59.205 29.675 3.849 1.00 50.99 -0.337 N ATOM 1224 HN ASP A 132 58.488 30.391 3.731 1.00 0.00 0.164 HD ATOM 1225 CA ASP A 132 60.615 30.051 3.797 1.00 53.29 0.170 C ATOM 1226 C ASP A 132 61.227 30.302 5.167 1.00 47.60 0.252 C ATOM 1227 O ASP A 132 62.450 30.429 5.290 1.00 47.89 -0.271 OA ATOM 1228 CB ASP A 132 60.816 31.289 2.878 1.00 59.83 0.129 C ATOM 1229 CG ASP A 132 60.025 32.538 3.198 1.00 61.77 0.188 C ATOM 1230 OD1 ASP A 132 58.830 32.593 2.837 1.00 62.66 -0.647 OA ATOM 1231 OD2 ASP A 132 60.616 33.463 3.792 1.00 65.28 -0.647 OA ATOM 1232 N GLY A 133 60.376 30.300 6.186 1.00 41.43 -0.336 N ATOM 1233 HN GLY A 133 59.372 30.301 6.004 1.00 0.00 0.164 HD ATOM 1234 CA GLY A 133 60.855 30.297 7.554 1.00 37.80 0.189 C ATOM 1235 C GLY A 133 61.463 28.917 7.770 1.00 38.54 0.253 C ATOM 1236 O GLY A 133 62.650 28.786 8.073 1.00 40.56 -0.270 OA ATOM 1237 N ALA A 134 60.677 27.878 7.483 1.00 37.37 -0.337 N ATOM 1238 HN ALA A 134 59.718 28.090 7.208 1.00 0.00 0.164 HD ATOM 1239 CA ALA A 134 61.055 26.458 7.523 1.00 36.64 0.159 C ATOM 1240 C ALA A 134 62.309 26.194 6.681 1.00 34.61 0.251 C ATOM 1241 O ALA A 134 63.210 25.462 7.092 1.00 39.81 -0.271 OA ATOM 1242 CB ALA A 134 59.887 25.609 6.990 1.00 34.31 0.034 C ATOM 1243 N ARG A 135 62.393 26.836 5.532 1.00 28.22 -0.338 N ATOM 1244 HN ARG A 135 61.647 27.482 5.273 1.00 0.00 0.164 HD ATOM 1245 CA ARG A 135 63.505 26.655 4.629 1.00 27.91 0.159 C ATOM 1246 C ARG A 135 64.835 27.144 5.178 1.00 27.48 0.251 C ATOM 1247 O ARG A 135 65.798 26.388 5.053 1.00 29.88 -0.271 OA ATOM 1248 CB ARG A 135 63.175 27.366 3.302 1.00 24.29 0.034 C ATOM 1249 CG ARG A 135 64.184 27.184 2.197 1.00 25.03 0.027 C ATOM 1250 CD ARG A 135 64.410 25.722 1.891 1.00 25.56 0.116 C ATOM 1251 NE ARG A 135 65.580 25.491 1.051 1.00 27.01 -0.212 N ATOM 1252 HE ARG A 135 65.445 25.499 0.040 1.00 0.00 0.178 HD ATOM 1253 CZ ARG A 135 66.813 25.270 1.507 1.00 28.49 0.666 C ATOM 1254 NH1 ARG A 135 67.055 25.258 2.811 1.00 28.22 -0.235 N ATOM 1255 1HH1 ARG A 135 67.998 25.089 3.160 1.00 0.00 0.174 HD ATOM 1256 2HH1 ARG A 135 66.298 25.467 3.462 1.00 0.00 0.174 HD ATOM 1257 NH2 ARG A 135 67.803 24.997 0.656 1.00 26.49 -0.235 N ATOM 1258 1HH2 ARG A 135 68.746 24.828 1.005 1.00 0.00 0.174 HD ATOM 1259 2HH2 ARG A 135 67.617 25.006 -0.347 1.00 0.00 0.174 HD ATOM 1260 N TYR A 136 64.901 28.357 5.731 1.00 27.91 -0.337 N ATOM 1261 HN TYR A 136 64.045 28.894 5.869 1.00 0.00 0.164 HD ATOM 1262 CA TYR A 136 66.175 28.924 6.139 1.00 30.73 0.164 C ATOM 1263 C TYR A 136 66.330 29.213 7.631 1.00 31.30 0.251 C ATOM 1264 O TYR A 136 67.344 29.826 8.026 1.00 35.99 -0.271 OA ATOM 1265 CB TYR A 136 66.433 30.213 5.354 1.00 31.97 0.058 C ATOM 1266 CG TYR A 136 66.497 30.056 3.852 1.00 34.54 -0.020 A ATOM 1267 CD1 TYR A 136 67.558 29.359 3.238 1.00 36.81 -0.002 A ATOM 1268 CD2 TYR A 136 65.504 30.630 3.036 1.00 37.53 -0.002 A ATOM 1269 CE1 TYR A 136 67.630 29.244 1.840 1.00 36.37 0.024 A ATOM 1270 CE2 TYR A 136 65.566 30.519 1.643 1.00 40.09 0.024 A ATOM 1271 CZ TYR A 136 66.626 29.820 1.039 1.00 40.56 0.089 A ATOM 1272 OH TYR A 136 66.662 29.664 -0.350 1.00 41.98 -0.359 OA ATOM 1273 HH TYR A 136 65.984 30.053 -0.891 1.00 0.00 0.217 HD ATOM 1274 N GLY A 137 65.362 28.833 8.452 1.00 24.22 -0.336 N ATOM 1275 HN GLY A 137 64.511 28.407 8.085 1.00 0.00 0.164 HD ATOM 1276 CA GLY A 137 65.528 29.030 9.881 1.00 24.26 0.189 C ATOM 1277 C GLY A 137 64.232 29.220 10.616 1.00 19.61 0.257 C ATOM 1278 O GLY A 137 63.806 30.367 10.761 1.00 17.87 -0.270 OA ATOM 1279 N PRO A 138 63.533 28.147 11.013 1.00 20.79 -0.312 N ATOM 1280 CA PRO A 138 62.256 28.238 11.750 1.00 20.61 0.163 C ATOM 1281 C PRO A 138 62.392 28.430 13.257 1.00 23.57 0.251 C ATOM 1282 O PRO A 138 63.512 28.390 13.782 1.00 25.51 -0.271 OA ATOM 1283 CB PRO A 138 61.567 26.957 11.365 1.00 22.22 0.034 C ATOM 1284 CG PRO A 138 62.758 26.027 11.411 1.00 22.47 0.027 C ATOM 1285 CD PRO A 138 63.751 26.753 10.560 1.00 19.11 0.105 C ATOM 1286 N SER A 139 61.278 28.633 13.939 1.00 26.16 -0.336 N ATOM 1287 HN SER A 139 60.408 28.770 13.424 1.00 0.00 0.164 HD ATOM 1288 CA SER A 139 61.239 28.669 15.400 1.00 28.09 0.189 C ATOM 1289 C SER A 139 60.634 27.313 15.716 1.00 25.68 0.253 C ATOM 1290 O SER A 139 59.578 26.933 15.170 1.00 23.77 -0.270 OA ATOM 1291 CB SER A 139 60.321 29.757 15.932 1.00 30.36 0.169 C ATOM 1292 OG SER A 139 60.220 29.771 17.339 1.00 30.87 -0.380 OA ATOM 1293 HG SER A 139 59.646 30.451 17.672 1.00 0.00 0.211 HD ATOM 1294 N LEU A 140 61.349 26.597 16.563 1.00 22.74 -0.337 N ATOM 1295 HN LEU A 140 62.191 26.998 16.976 1.00 0.00 0.164 HD ATOM 1296 CA LEU A 140 60.954 25.249 16.914 1.00 20.01 0.159 C ATOM 1297 C LEU A 140 60.753 25.187 18.398 1.00 20.02 0.251 C ATOM 1298 O LEU A 140 61.592 25.731 19.114 1.00 21.50 -0.271 OA ATOM 1299 CB LEU A 140 62.031 24.293 16.502 1.00 17.95 0.032 C ATOM 1300 CG LEU A 140 62.313 24.232 15.009 1.00 19.64 0.002 C ATOM 1301 CD1 LEU A 140 63.589 23.451 14.704 1.00 21.81 0.000 C ATOM 1302 CD2 LEU A 140 61.088 23.632 14.377 1.00 18.79 0.000 C ATOM 1303 N MET A 141 59.648 24.594 18.817 1.00 21.53 -0.337 N ATOM 1304 HN MET A 141 59.024 24.177 18.127 1.00 0.00 0.164 HD ATOM 1305 CA MET A 141 59.285 24.513 20.232 1.00 22.06 0.160 C ATOM 1306 C MET A 141 59.018 23.061 20.630 1.00 21.04 0.254 C ATOM 1307 O MET A 141 57.841 22.652 20.629 1.00 19.90 -0.270 OA ATOM 1308 CB MET A 141 58.045 25.394 20.450 1.00 22.34 0.043 C ATOM 1309 CG MET A 141 58.307 26.850 20.143 1.00 19.86 0.060 C ATOM 1310 SD MET A 141 56.829 27.725 19.584 1.00 22.64 -0.139 SA ATOM 1311 CE MET A 141 57.277 27.998 17.858 1.00 19.46 0.069 C ATOM 1312 N PRO A 142 60.051 22.232 20.899 1.00 19.46 -0.312 N ATOM 1313 CA PRO A 142 59.882 20.812 21.270 1.00 20.94 0.163 C ATOM 1314 C PRO A 142 59.556 20.527 22.733 1.00 19.13 0.251 C ATOM 1315 O PRO A 142 60.107 21.150 23.646 1.00 21.00 -0.271 OA ATOM 1316 CB PRO A 142 61.196 20.160 20.808 1.00 18.93 0.034 C ATOM 1317 CG PRO A 142 62.145 21.237 21.226 1.00 19.97 0.027 C ATOM 1318 CD PRO A 142 61.492 22.500 20.708 1.00 17.94 0.105 C ATOM 1319 N GLY A 143 58.657 19.584 22.938 1.00 18.66 -0.336 N ATOM 1320 HN GLY A 143 58.197 19.158 22.133 1.00 0.00 0.164 HD ATOM 1321 CA GLY A 143 58.302 19.135 24.264 1.00 17.70 0.189 C ATOM 1322 C GLY A 143 57.857 17.692 24.177 1.00 22.38 0.253 C ATOM 1323 O GLY A 143 57.465 17.279 23.070 1.00 21.28 -0.270 OA ATOM 1324 N GLY A 144 57.953 16.938 25.276 1.00 22.85 -0.336 N ATOM 1325 HN GLY A 144 58.336 17.354 26.125 1.00 0.00 0.164 HD ATOM 1326 CA GLY A 144 57.531 15.544 25.305 1.00 25.56 0.189 C ATOM 1327 C GLY A 144 58.267 14.750 26.371 1.00 29.17 0.253 C ATOM 1328 O GLY A 144 58.114 14.995 27.576 1.00 33.40 -0.270 OA ATOM 1329 N ASN A 145 59.075 13.787 25.953 1.00 34.83 -0.337 N ATOM 1330 HN ASN A 145 59.180 13.678 24.944 1.00 0.00 0.164 HD ATOM 1331 CA ASN A 145 59.838 12.857 26.807 1.00 33.70 0.169 C ATOM 1332 C ASN A 145 61.281 13.345 26.702 1.00 35.10 0.251 C ATOM 1333 O ASN A 145 61.831 13.281 25.599 1.00 38.03 -0.271 OA ATOM 1334 CB ASN A 145 59.604 11.448 26.210 1.00 30.08 0.119 C ATOM 1335 CG ASN A 145 60.234 10.259 26.899 1.00 30.77 0.230 C ATOM 1336 OD1 ASN A 145 61.455 10.163 26.981 1.00 34.33 -0.273 OA ATOM 1337 ND2 ASN A 145 59.458 9.313 27.399 1.00 27.11 -0.369 N ATOM 1338 1HD2 ASN A 145 59.883 8.511 27.864 1.00 0.00 0.159 HD ATOM 1339 2HD2 ASN A 145 58.443 9.393 27.331 1.00 0.00 0.159 HD ATOM 1340 N LYS A 146 61.931 13.816 27.766 1.00 34.31 -0.338 N ATOM 1341 HN LYS A 146 61.501 13.752 28.689 1.00 0.00 0.164 HD ATOM 1342 CA LYS A 146 63.250 14.422 27.625 1.00 39.97 0.159 C ATOM 1343 C LYS A 146 64.374 13.481 27.169 1.00 41.94 0.251 C ATOM 1344 O LYS A 146 65.384 14.002 26.693 1.00 43.87 -0.271 OA ATOM 1345 CB LYS A 146 63.653 15.106 28.952 1.00 42.12 0.032 C ATOM 1346 CG LYS A 146 64.448 16.369 28.621 1.00 42.88 0.004 C ATOM 1347 CD LYS A 146 65.153 17.055 29.773 1.00 44.38 0.032 C ATOM 1348 CE LYS A 146 65.890 18.270 29.228 1.00 41.54 0.206 C ATOM 1349 NZ LYS A 146 66.759 18.925 30.246 1.00 46.04 -0.064 N ATOM 1350 HZ1 LYS A 146 67.253 19.739 29.881 1.00 0.00 0.275 HD ATOM 1351 HZ2 LYS A 146 67.411 18.255 30.654 1.00 0.00 0.275 HD ATOM 1352 HZ3 LYS A 146 66.225 19.166 31.081 1.00 0.00 0.275 HD ATOM 1353 N GLU A 147 64.249 12.146 27.238 1.00 45.50 -0.338 N ATOM 1354 HN GLU A 147 63.398 11.759 27.646 1.00 0.00 0.164 HD ATOM 1355 CA GLU A 147 65.284 11.209 26.752 1.00 46.36 0.160 C ATOM 1356 C GLU A 147 65.551 11.362 25.245 1.00 41.25 0.251 C ATOM 1357 O GLU A 147 66.624 11.011 24.729 1.00 44.08 -0.271 OA ATOM 1358 CB GLU A 147 64.865 9.759 27.017 1.00 48.65 0.043 C ATOM 1359 CG GLU A 147 64.828 9.288 28.469 1.00 55.80 0.100 C ATOM 1360 CD GLU A 147 64.412 7.824 28.611 1.00 60.42 0.185 C ATOM 1361 OE1 GLU A 147 65.253 6.938 28.329 1.00 62.62 -0.647 OA ATOM 1362 OE2 GLU A 147 63.245 7.561 28.996 1.00 60.90 -0.647 OA ATOM 1363 N ALA A 148 64.550 11.875 24.543 1.00 35.94 -0.338 N ATOM 1364 HN ALA A 148 63.676 12.081 25.026 1.00 0.00 0.164 HD ATOM 1365 CA ALA A 148 64.634 12.158 23.125 1.00 29.12 0.159 C ATOM 1366 C ALA A 148 65.557 13.335 22.839 1.00 30.93 0.251 C ATOM 1367 O ALA A 148 66.465 13.223 22.000 1.00 35.85 -0.271 OA ATOM 1368 CB ALA A 148 63.256 12.453 22.615 1.00 24.61 0.034 C ATOM 1369 N TRP A 149 65.417 14.389 23.632 1.00 30.90 -0.337 N ATOM 1370 HN TRP A 149 64.830 14.296 24.461 1.00 0.00 0.164 HD ATOM 1371 CA TRP A 149 66.059 15.674 23.379 1.00 31.61 0.164 C ATOM 1372 C TRP A 149 67.529 15.628 23.011 1.00 35.26 0.254 C ATOM 1373 O TRP A 149 67.822 16.154 21.933 1.00 36.87 -0.270 OA ATOM 1374 CB TRP A 149 65.872 16.601 24.592 1.00 29.24 0.060 C ATOM 1375 CG TRP A 149 66.477 17.970 24.478 1.00 24.97 -0.001 A ATOM 1376 CD1 TRP A 149 67.292 18.553 25.414 1.00 22.84 0.068 A ATOM 1377 CD2 TRP A 149 66.352 18.917 23.391 1.00 22.09 0.013 A ATOM 1378 NE1 TRP A 149 67.685 19.802 24.982 1.00 22.47 -0.352 N ATOM 1379 HE1 TRP A 149 68.295 20.438 25.495 1.00 0.00 0.166 HD ATOM 1380 CE2 TRP A 149 67.128 20.055 23.755 1.00 19.87 0.056 A ATOM 1381 CE3 TRP A 149 65.682 18.931 22.146 1.00 18.92 0.001 C ATOM 1382 CZ2 TRP A 149 67.232 21.180 22.936 1.00 18.58 0.017 A ATOM 1383 CZ3 TRP A 149 65.796 20.054 21.331 1.00 17.02 0.000 A ATOM 1384 CH2 TRP A 149 66.566 21.161 21.732 1.00 17.83 0.002 A ATOM 1385 N PRO A 150 68.484 15.012 23.732 1.00 37.61 -0.312 N ATOM 1386 CA PRO A 150 69.893 15.006 23.309 1.00 38.41 0.163 C ATOM 1387 C PRO A 150 70.136 14.410 21.904 1.00 38.90 0.251 C ATOM 1388 O PRO A 150 71.098 14.764 21.218 1.00 38.07 -0.271 OA ATOM 1389 CB PRO A 150 70.577 14.265 24.464 1.00 38.37 0.034 C ATOM 1390 CG PRO A 150 69.499 13.348 24.898 1.00 41.33 0.027 C ATOM 1391 CD PRO A 150 68.351 14.291 25.013 1.00 38.28 0.105 C ATOM 1392 N HIS A 151 69.226 13.556 21.445 1.00 36.34 -0.337 N ATOM 1393 HN HIS A 151 68.414 13.335 22.022 1.00 0.00 0.164 HD ATOM 1394 CA HIS A 151 69.361 12.934 20.146 1.00 37.84 0.165 C ATOM 1395 C HIS A 151 68.932 13.817 18.984 1.00 40.33 0.251 C ATOM 1396 O HIS A 151 69.460 13.678 17.876 1.00 43.65 -0.271 OA ATOM 1397 CB HIS A 151 68.562 11.658 20.137 1.00 39.01 0.077 C ATOM 1398 CG HIS A 151 69.113 10.684 21.126 1.00 42.07 0.054 A ATOM 1399 ND1 HIS A 151 68.415 10.240 22.232 1.00 43.39 -0.340 N ATOM 1400 HD1 HIS A 151 67.455 10.498 22.460 1.00 0.00 0.167 HD ATOM 1401 CD2 HIS A 151 70.339 10.111 21.198 1.00 40.20 0.086 A ATOM 1402 CE1 HIS A 151 69.173 9.432 22.951 1.00 43.40 0.151 A ATOM 1403 NE2 HIS A 151 70.339 9.349 22.333 1.00 41.70 -0.336 N ATOM 1404 HE2 HIS A 151 71.130 8.793 22.658 1.00 0.00 0.168 HD ATOM 1405 N ILE A 152 67.975 14.704 19.232 1.00 40.38 -0.338 N ATOM 1406 HN ILE A 152 67.593 14.764 20.176 1.00 0.00 0.164 HD ATOM 1407 CA ILE A 152 67.447 15.600 18.198 1.00 34.31 0.159 C ATOM 1408 C ILE A 152 68.008 17.020 18.349 1.00 34.39 0.251 C ATOM 1409 O ILE A 152 67.967 17.787 17.381 1.00 35.55 -0.271 OA ATOM 1410 CB ILE A 152 65.919 15.620 18.263 1.00 30.48 0.029 C ATOM 1411 CG1 ILE A 152 65.377 16.111 19.605 1.00 28.56 0.002 C ATOM 1412 CG2 ILE A 152 65.303 14.235 18.045 1.00 30.26 0.002 C ATOM 1413 CD1 ILE A 152 63.960 16.681 19.503 1.00 25.65 0.000 C ATOM 1414 N LYS A 153 68.597 17.358 19.491 1.00 33.52 -0.338 N ATOM 1415 HN LYS A 153 68.710 16.637 20.203 1.00 0.00 0.164 HD ATOM 1416 CA LYS A 153 69.092 18.698 19.789 1.00 34.15 0.159 C ATOM 1417 C LYS A 153 69.938 19.302 18.666 1.00 32.82 0.251 C ATOM 1418 O LYS A 153 69.639 20.406 18.201 1.00 35.72 -0.271 OA ATOM 1419 CB LYS A 153 69.870 18.606 21.116 1.00 32.95 0.032 C ATOM 1420 CG LYS A 153 70.608 19.836 21.597 1.00 32.78 0.004 C ATOM 1421 CD LYS A 153 71.156 19.572 22.991 1.00 39.80 0.032 C ATOM 1422 CE LYS A 153 72.323 20.467 23.440 1.00 45.54 0.206 C ATOM 1423 NZ LYS A 153 72.017 21.929 23.511 1.00 45.52 -0.064 N ATOM 1424 HZ1 LYS A 153 72.791 22.523 23.809 1.00 0.00 0.275 HD ATOM 1425 HZ2 LYS A 153 71.204 22.088 24.106 1.00 0.00 0.275 HD ATOM 1426 HZ3 LYS A 153 71.651 22.254 22.616 1.00 0.00 0.275 HD ATOM 1427 N ALA A 154 70.910 18.556 18.161 1.00 30.09 -0.338 N ATOM 1428 HN ALA A 154 71.029 17.601 18.500 1.00 0.00 0.164 HD ATOM 1429 CA ALA A 154 71.816 19.061 17.133 1.00 31.41 0.159 C ATOM 1430 C ALA A 154 71.096 19.430 15.838 1.00 31.14 0.251 C ATOM 1431 O ALA A 154 71.399 20.457 15.235 1.00 38.73 -0.271 OA ATOM 1432 CB ALA A 154 72.896 18.009 16.877 1.00 27.77 0.034 C ATOM 1433 N ILE A 155 70.113 18.634 15.447 1.00 29.31 -0.338 N ATOM 1434 HN ILE A 155 69.871 17.827 16.022 1.00 0.00 0.164 HD ATOM 1435 CA ILE A 155 69.370 18.876 14.224 1.00 25.87 0.159 C ATOM 1436 C ILE A 155 68.487 20.106 14.412 1.00 26.86 0.251 C ATOM 1437 O ILE A 155 68.586 21.079 13.663 1.00 28.50 -0.271 OA ATOM 1438 CB ILE A 155 68.510 17.648 13.895 1.00 27.76 0.029 C ATOM 1439 CG1 ILE A 155 69.408 16.390 13.916 1.00 27.37 0.002 C ATOM 1440 CG2 ILE A 155 67.829 17.849 12.540 1.00 27.46 0.002 C ATOM 1441 CD1 ILE A 155 68.725 15.064 13.653 1.00 24.57 0.000 C ATOM 1442 N PHE A 156 67.679 20.047 15.462 1.00 28.94 -0.337 N ATOM 1443 HN PHE A 156 67.755 19.237 16.077 1.00 0.00 0.164 HD ATOM 1444 CA PHE A 156 66.693 21.062 15.792 1.00 30.88 0.164 C ATOM 1445 C PHE A 156 67.264 22.455 16.000 1.00 30.23 0.251 C ATOM 1446 O PHE A 156 66.799 23.426 15.396 1.00 30.56 -0.271 OA ATOM 1447 CB PHE A 156 65.932 20.584 17.036 1.00 33.25 0.058 C ATOM 1448 CG PHE A 156 64.774 19.697 16.681 1.00 34.80 -0.020 A ATOM 1449 CD1 PHE A 156 64.918 18.624 15.787 1.00 34.56 -0.004 A ATOM 1450 CD2 PHE A 156 63.496 19.988 17.181 1.00 35.52 -0.004 A ATOM 1451 CE1 PHE A 156 63.818 17.855 15.388 1.00 35.37 0.000 A ATOM 1452 CE2 PHE A 156 62.386 19.226 16.789 1.00 34.64 0.000 A ATOM 1453 CZ PHE A 156 62.549 18.160 15.893 1.00 36.31 0.000 A ATOM 1454 N GLN A 157 68.325 22.522 16.789 1.00 30.10 -0.338 N ATOM 1455 HN GLN A 157 68.713 21.675 17.203 1.00 0.00 0.164 HD ATOM 1456 CA GLN A 157 68.930 23.813 17.059 1.00 31.28 0.160 C ATOM 1457 C GLN A 157 69.802 24.263 15.902 1.00 31.37 0.251 C ATOM 1458 O GLN A 157 70.125 25.451 15.841 1.00 36.34 -0.271 OA ATOM 1459 CB GLN A 157 69.763 23.759 18.324 1.00 34.22 0.042 C ATOM 1460 CG GLN A 157 68.920 23.635 19.575 1.00 37.69 0.090 C ATOM 1461 CD GLN A 157 69.687 23.780 20.881 1.00 38.14 0.227 C ATOM 1462 OE1 GLN A 157 70.585 22.998 21.203 1.00 41.11 -0.273 OA ATOM 1463 NE2 GLN A 157 69.322 24.771 21.675 1.00 35.08 -0.369 N ATOM 1464 1HE2 GLN A 157 69.836 24.868 22.551 1.00 0.00 0.159 HD ATOM 1465 2HE2 GLN A 157 68.579 25.418 21.409 1.00 0.00 0.159 HD ATOM 1466 N GLY A 158 70.166 23.338 15.012 1.00 27.74 -0.336 N ATOM 1467 HN GLY A 158 69.883 22.367 15.145 1.00 0.00 0.164 HD ATOM 1468 CA GLY A 158 70.956 23.701 13.865 1.00 25.40 0.189 C ATOM 1469 C GLY A 158 70.128 24.330 12.770 1.00 25.41 0.253 C ATOM 1470 O GLY A 158 70.586 25.275 12.131 1.00 31.90 -0.270 OA ATOM 1471 N ILE A 159 68.963 23.771 12.468 1.00 21.95 -0.337 N ATOM 1472 HN ILE A 159 68.671 22.943 12.988 1.00 0.00 0.164 HD ATOM 1473 CA ILE A 159 68.073 24.290 11.418 1.00 21.40 0.159 C ATOM 1474 C ILE A 159 67.296 25.524 11.871 1.00 26.74 0.251 C ATOM 1475 O ILE A 159 66.757 26.243 11.022 1.00 31.60 -0.271 OA ATOM 1476 CB ILE A 159 67.036 23.207 10.933 1.00 14.64 0.029 C ATOM 1477 CG1 ILE A 159 66.057 22.786 12.028 1.00 13.70 0.002 C ATOM 1478 CG2 ILE A 159 67.833 22.009 10.454 1.00 8.96 0.002 C ATOM 1479 CD1 ILE A 159 65.146 21.674 11.631 1.00 13.60 0.000 C ATOM 1480 N ALA A 160 67.246 25.729 13.189 1.00 30.30 -0.338 N ATOM 1481 HN ALA A 160 67.752 25.083 13.795 1.00 0.00 0.164 HD ATOM 1482 CA ALA A 160 66.515 26.816 13.808 1.00 29.54 0.159 C ATOM 1483 C ALA A 160 67.145 28.156 13.471 1.00 33.37 0.251 C ATOM 1484 O ALA A 160 68.332 28.259 13.136 1.00 36.68 -0.271 OA ATOM 1485 CB ALA A 160 66.505 26.627 15.305 1.00 27.66 0.034 C ATOM 1486 N ALA A 161 66.270 29.150 13.587 1.00 31.33 -0.338 N ATOM 1487 HN ALA A 161 65.299 28.923 13.802 1.00 0.00 0.164 HD ATOM 1488 CA ALA A 161 66.635 30.542 13.422 1.00 33.82 0.159 C ATOM 1489 C ALA A 161 67.640 30.915 14.509 1.00 34.44 0.251 C ATOM 1490 O ALA A 161 67.639 30.318 15.591 1.00 33.55 -0.271 OA ATOM 1491 CB ALA A 161 65.394 31.411 13.548 1.00 32.34 0.034 C ATOM 1492 N LYS A 162 68.481 31.896 14.214 1.00 34.16 -0.338 N ATOM 1493 HN LYS A 162 68.422 32.333 13.294 1.00 0.00 0.164 HD ATOM 1494 CA LYS A 162 69.482 32.372 15.148 1.00 34.54 0.159 C ATOM 1495 C LYS A 162 69.234 33.857 15.439 1.00 36.82 0.251 C ATOM 1496 O LYS A 162 68.889 34.672 14.572 1.00 39.16 -0.271 OA ATOM 1497 CB LYS A 162 70.870 32.173 14.541 1.00 34.26 0.032 C ATOM 1498 CG LYS A 162 71.228 30.754 14.119 1.00 36.38 0.004 C ATOM 1499 CD LYS A 162 71.251 29.810 15.320 1.00 39.44 0.032 C ATOM 1500 CE LYS A 162 71.727 28.389 14.976 1.00 40.84 0.206 C ATOM 1501 NZ LYS A 162 70.776 27.615 14.130 1.00 38.20 -0.064 N ATOM 1502 HZ1 LYS A 162 71.092 26.672 13.902 1.00 0.00 0.275 HD ATOM 1503 HZ2 LYS A 162 70.552 28.132 13.280 1.00 0.00 0.275 HD ATOM 1504 HZ3 LYS A 162 69.853 27.587 14.564 1.00 0.00 0.275 HD ATOM 1505 N VAL A 163 69.355 34.173 16.713 1.00 36.09 -0.338 N ATOM 1506 HN VAL A 163 69.541 33.405 17.358 1.00 0.00 0.164 HD ATOM 1507 CA VAL A 163 69.251 35.510 17.299 1.00 35.85 0.159 C ATOM 1508 C VAL A 163 70.651 36.120 17.183 1.00 37.38 0.251 C ATOM 1509 O VAL A 163 71.575 35.373 17.488 1.00 42.06 -0.271 OA ATOM 1510 CB VAL A 163 68.839 35.336 18.765 1.00 35.49 0.029 C ATOM 1511 CG1 VAL A 163 68.866 36.632 19.514 1.00 40.16 0.002 C ATOM 1512 CG2 VAL A 163 67.428 34.793 18.800 1.00 37.97 0.002 C ATOM 1513 N GLY A 164 70.876 37.392 16.833 1.00 39.41 -0.336 N ATOM 1514 HN GLY A 164 70.064 37.974 16.627 1.00 0.00 0.164 HD ATOM 1515 CA GLY A 164 72.205 38.016 16.722 1.00 43.62 0.189 C ATOM 1516 C GLY A 164 73.303 37.659 17.743 1.00 46.11 0.253 C ATOM 1517 O GLY A 164 74.471 37.949 17.496 1.00 46.06 -0.270 OA ATOM 1518 N THR A 165 72.981 37.069 18.897 1.00 48.00 -0.336 N ATOM 1519 HN THR A 165 71.989 36.936 19.094 1.00 0.00 0.164 HD ATOM 1520 CA THR A 165 73.933 36.598 19.902 1.00 48.14 0.186 C ATOM 1521 C THR A 165 74.371 35.157 19.624 1.00 50.35 0.253 C ATOM 1522 O THR A 165 75.068 34.554 20.448 1.00 53.39 -0.270 OA ATOM 1523 CB THR A 165 73.276 36.681 21.308 1.00 50.03 0.140 C ATOM 1524 OG1 THR A 165 71.872 36.320 21.250 1.00 50.22 -0.382 OA ATOM 1525 HG1 THR A 165 71.470 36.371 22.109 1.00 0.00 0.210 HD ATOM 1526 CG2 THR A 165 73.421 38.093 21.836 1.00 49.89 0.034 C ATOM 1527 N GLY A 166 73.919 34.593 18.494 1.00 51.55 -0.336 N ATOM 1528 HN GLY A 166 73.329 35.157 17.883 1.00 0.00 0.164 HD ATOM 1529 CA GLY A 166 74.217 33.226 18.083 1.00 50.09 0.189 C ATOM 1530 C GLY A 166 73.281 32.152 18.624 1.00 47.00 0.253 C ATOM 1531 O GLY A 166 73.352 31.016 18.140 1.00 43.27 -0.270 OA ATOM 1532 N GLU A 167 72.419 32.475 19.600 1.00 45.77 -0.337 N ATOM 1533 HN GLU A 167 72.422 33.428 19.964 1.00 0.00 0.164 HD ATOM 1534 CA GLU A 167 71.472 31.506 20.162 1.00 43.48 0.160 C ATOM 1535 C GLU A 167 70.424 31.036 19.157 1.00 39.89 0.254 C ATOM 1536 O GLU A 167 69.913 31.842 18.374 1.00 38.26 -0.270 OA ATOM 1537 CB GLU A 167 70.728 32.079 21.349 1.00 45.35 0.043 C ATOM 1538 CG GLU A 167 71.477 32.042 22.660 1.00 51.24 0.100 C ATOM 1539 CD GLU A 167 72.037 33.386 23.079 1.00 54.37 0.185 C ATOM 1540 OE1 GLU A 167 71.321 34.166 23.749 1.00 56.93 -0.647 OA ATOM 1541 OE2 GLU A 167 73.210 33.654 22.753 1.00 58.44 -0.647 OA ATOM 1542 N PRO A 168 70.101 29.740 19.132 1.00 37.82 -0.312 N ATOM 1543 CA PRO A 168 68.970 29.199 18.376 1.00 37.25 0.163 C ATOM 1544 C PRO A 168 67.594 29.533 18.958 1.00 35.49 0.251 C ATOM 1545 O PRO A 168 67.407 29.586 20.184 1.00 39.49 -0.271 OA ATOM 1546 CB PRO A 168 69.268 27.702 18.331 1.00 34.87 0.034 C ATOM 1547 CG PRO A 168 69.829 27.524 19.696 1.00 34.56 0.027 C ATOM 1548 CD PRO A 168 70.851 28.622 19.729 1.00 36.84 0.105 C ATOM 1549 N CYS A 169 66.609 29.697 18.088 1.00 30.38 -0.337 N ATOM 1550 HN CYS A 169 66.822 29.657 17.091 1.00 0.00 0.164 HD ATOM 1551 CA CYS A 169 65.235 29.932 18.501 1.00 25.22 0.171 C ATOM 1552 C CYS A 169 64.585 28.547 18.573 1.00 23.84 0.252 C ATOM 1553 O CYS A 169 63.755 28.126 17.763 1.00 21.99 -0.271 OA ATOM 1554 CB CYS A 169 64.606 30.872 17.464 1.00 21.34 0.100 C ATOM 1555 SG CYS A 169 65.312 32.533 17.534 1.00 22.62 -0.080 SA ATOM 1556 N CYS A 170 65.078 27.798 19.545 1.00 23.45 -0.337 N ATOM 1557 HN CYS A 170 65.776 28.208 20.166 1.00 0.00 0.164 HD ATOM 1558 CA CYS A 170 64.673 26.413 19.774 1.00 26.50 0.171 C ATOM 1559 C CYS A 170 65.433 25.897 20.984 1.00 25.49 0.252 C ATOM 1560 O CYS A 170 66.662 26.004 21.034 1.00 24.13 -0.271 OA ATOM 1561 CB CYS A 170 65.019 25.493 18.578 1.00 21.23 0.100 C ATOM 1562 SG CYS A 170 64.962 23.734 18.977 1.00 24.28 -0.080 SA ATOM 1563 N ASP A 171 64.707 25.364 21.944 1.00 26.10 -0.337 N ATOM 1564 HN ASP A 171 63.692 25.405 21.855 1.00 0.00 0.164 HD ATOM 1565 CA ASP A 171 65.263 24.720 23.125 1.00 26.65 0.170 C ATOM 1566 C ASP A 171 64.116 23.921 23.708 1.00 24.28 0.252 C ATOM 1567 O ASP A 171 62.971 24.142 23.319 1.00 28.30 -0.271 OA ATOM 1568 CB ASP A 171 65.748 25.742 24.165 1.00 29.24 0.129 C ATOM 1569 CG ASP A 171 66.764 25.188 25.160 1.00 32.14 0.188 C ATOM 1570 OD1 ASP A 171 67.298 24.071 24.971 1.00 31.11 -0.647 OA ATOM 1571 OD2 ASP A 171 67.052 25.886 26.157 1.00 37.85 -0.647 OA ATOM 1572 N TRP A 172 64.403 23.021 24.633 1.00 25.87 -0.337 N ATOM 1573 HN TRP A 172 65.374 22.928 24.930 1.00 0.00 0.164 HD ATOM 1574 CA TRP A 172 63.404 22.150 25.255 1.00 28.00 0.164 C ATOM 1575 C TRP A 172 62.430 22.980 26.099 1.00 26.69 0.251 C ATOM 1576 O TRP A 172 62.867 23.728 26.979 1.00 28.96 -0.271 OA ATOM 1577 CB TRP A 172 64.159 21.124 26.096 1.00 25.75 0.060 C ATOM 1578 CG TRP A 172 63.293 20.050 26.648 1.00 25.59 -0.001 A ATOM 1579 CD1 TRP A 172 62.860 19.991 27.940 1.00 29.26 0.068 A ATOM 1580 CD2 TRP A 172 62.710 18.938 25.946 1.00 22.95 0.013 A ATOM 1581 NE1 TRP A 172 62.035 18.904 28.098 1.00 30.98 -0.352 N ATOM 1582 HE1 TRP A 172 61.586 18.629 28.972 1.00 0.00 0.166 HD ATOM 1583 CE2 TRP A 172 61.907 18.243 26.900 1.00 25.59 0.056 A ATOM 1584 CE3 TRP A 172 62.736 18.434 24.628 1.00 21.39 0.001 C ATOM 1585 CZ2 TRP A 172 61.160 17.085 26.578 1.00 19.25 0.017 A ATOM 1586 CZ3 TRP A 172 61.985 17.295 24.336 1.00 14.96 0.000 A ATOM 1587 CH2 TRP A 172 61.218 16.628 25.287 1.00 13.02 0.002 A ATOM 1588 N VAL A 173 61.142 22.877 25.802 1.00 24.88 -0.338 N ATOM 1589 HN VAL A 173 60.848 22.225 25.075 1.00 0.00 0.164 HD ATOM 1590 CA VAL A 173 60.135 23.678 26.494 1.00 28.39 0.159 C ATOM 1591 C VAL A 173 59.696 23.051 27.813 1.00 28.60 0.251 C ATOM 1592 O VAL A 173 59.602 23.764 28.821 1.00 29.91 -0.271 OA ATOM 1593 CB VAL A 173 58.877 23.894 25.624 1.00 23.14 0.029 C ATOM 1594 CG1 VAL A 173 57.997 24.929 26.295 1.00 22.06 0.002 C ATOM 1595 CG2 VAL A 173 59.250 24.394 24.243 1.00 23.72 0.002 C ATOM 1596 N GLY A 174 59.446 21.740 27.780 1.00 29.01 -0.336 N ATOM 1597 HN GLY A 174 59.573 21.246 26.897 1.00 0.00 0.164 HD ATOM 1598 CA GLY A 174 59.005 20.985 28.929 1.00 26.80 0.189 C ATOM 1599 C GLY A 174 58.490 19.625 28.510 1.00 26.27 0.253 C ATOM 1600 O GLY A 174 58.591 19.230 27.356 1.00 26.51 -0.270 OA ATOM 1601 N ASP A 175 57.961 18.908 29.486 1.00 27.49 -0.337 N ATOM 1602 HN ASP A 175 58.026 19.295 30.427 1.00 0.00 0.164 HD ATOM 1603 CA ASP A 175 57.292 17.616 29.351 1.00 29.09 0.170 C ATOM 1604 C ASP A 175 55.977 17.627 28.558 1.00 26.88 0.252 C ATOM 1605 O ASP A 175 55.372 18.671 28.316 1.00 26.61 -0.271 OA ATOM 1606 CB ASP A 175 56.973 17.067 30.756 1.00 39.31 0.129 C ATOM 1607 CG ASP A 175 58.126 16.467 31.545 1.00 45.21 0.188 C ATOM 1608 OD1 ASP A 175 59.228 17.062 31.595 1.00 48.43 -0.647 OA ATOM 1609 OD2 ASP A 175 57.921 15.376 32.126 1.00 51.15 -0.647 OA ATOM 1610 N ASP A 176 55.533 16.415 28.250 1.00 27.25 -0.337 N ATOM 1611 HN ASP A 176 56.144 15.635 28.495 1.00 0.00 0.164 HD ATOM 1612 CA ASP A 176 54.271 16.068 27.601 1.00 32.42 0.170 C ATOM 1613 C ASP A 176 53.913 17.050 26.479 1.00 32.08 0.252 C ATOM 1614 O ASP A 176 54.690 17.112 25.527 1.00 30.90 -0.271 OA ATOM 1615 CB ASP A 176 53.069 16.040 28.594 1.00 41.63 0.129 C ATOM 1616 CG ASP A 176 53.314 15.851 30.064 1.00 48.08 0.188 C ATOM 1617 OD1 ASP A 176 53.973 14.864 30.441 1.00 52.28 -0.647 OA ATOM 1618 OD2 ASP A 176 52.830 16.700 30.838 1.00 53.66 -0.647 OA ATOM 1619 N GLY A 177 52.851 17.870 26.623 1.00 30.26 -0.336 N ATOM 1620 HN GLY A 177 52.356 17.859 27.515 1.00 0.00 0.164 HD ATOM 1621 CA GLY A 177 52.371 18.763 25.594 1.00 26.03 0.189 C ATOM 1622 C GLY A 177 52.862 20.189 25.744 1.00 26.96 0.253 C ATOM 1623 O GLY A 177 52.286 21.058 25.086 1.00 28.54 -0.270 OA ATOM 1624 N ALA A 178 53.887 20.481 26.549 1.00 21.09 -0.337 N ATOM 1625 HN ALA A 178 54.330 19.725 27.071 1.00 0.00 0.164 HD ATOM 1626 CA ALA A 178 54.396 21.834 26.710 1.00 19.17 0.159 C ATOM 1627 C ALA A 178 54.758 22.539 25.396 1.00 19.53 0.251 C ATOM 1628 O ALA A 178 54.343 23.685 25.217 1.00 24.32 -0.271 OA ATOM 1629 CB ALA A 178 55.607 21.764 27.610 1.00 19.56 0.034 C ATOM 1630 N GLY A 179 55.468 21.909 24.454 1.00 19.07 -0.336 N ATOM 1631 HN GLY A 179 55.741 20.940 24.620 1.00 0.00 0.164 HD ATOM 1632 CA GLY A 179 55.873 22.539 23.197 1.00 14.19 0.189 C ATOM 1633 C GLY A 179 54.650 22.910 22.377 1.00 18.65 0.253 C ATOM 1634 O GLY A 179 54.560 24.040 21.870 1.00 20.54 -0.270 OA ATOM 1635 N HIS A 180 53.679 21.988 22.305 1.00 13.33 -0.337 N ATOM 1636 HN HIS A 180 53.808 21.089 22.770 1.00 0.00 0.164 HD ATOM 1637 CA HIS A 180 52.448 22.243 21.579 1.00 17.76 0.165 C ATOM 1638 C HIS A 180 51.531 23.281 22.262 1.00 25.80 0.251 C ATOM 1639 O HIS A 180 50.858 24.082 21.582 1.00 29.09 -0.271 OA ATOM 1640 CB HIS A 180 51.708 20.948 21.384 1.00 17.42 0.077 C ATOM 1641 CG HIS A 180 52.188 20.173 20.192 1.00 19.71 0.054 A ATOM 1642 ND1 HIS A 180 52.602 20.744 19.002 1.00 20.09 -0.340 N ATOM 1643 HD1 HIS A 180 52.644 21.748 18.825 1.00 0.00 0.167 HD ATOM 1644 CD2 HIS A 180 52.293 18.843 19.984 1.00 17.82 0.086 A ATOM 1645 CE1 HIS A 180 52.938 19.807 18.121 1.00 21.33 0.151 A ATOM 1646 NE2 HIS A 180 52.757 18.643 18.703 1.00 18.38 -0.336 N ATOM 1647 HE2 HIS A 180 52.932 17.735 18.274 1.00 0.00 0.168 HD ATOM 1648 N PHE A 181 51.531 23.338 23.591 1.00 23.81 -0.337 N ATOM 1649 HN PHE A 181 52.082 22.664 24.122 1.00 0.00 0.164 HD ATOM 1650 CA PHE A 181 50.750 24.356 24.307 1.00 21.48 0.164 C ATOM 1651 C PHE A 181 51.397 25.719 24.054 1.00 17.76 0.251 C ATOM 1652 O PHE A 181 50.702 26.707 23.829 1.00 19.22 -0.271 OA ATOM 1653 CB PHE A 181 50.718 24.071 25.839 1.00 21.37 0.058 C ATOM 1654 CG PHE A 181 49.791 24.935 26.657 1.00 20.30 -0.020 A ATOM 1655 CD1 PHE A 181 50.177 26.212 27.101 1.00 19.17 -0.004 A ATOM 1656 CD2 PHE A 181 48.492 24.493 26.964 1.00 21.75 -0.004 A ATOM 1657 CE1 PHE A 181 49.299 27.026 27.823 1.00 18.55 0.000 A ATOM 1658 CE2 PHE A 181 47.603 25.304 27.694 1.00 19.46 0.000 A ATOM 1659 CZ PHE A 181 48.013 26.573 28.119 1.00 18.54 0.000 A ATOM 1660 N VAL A 182 52.720 25.781 24.053 1.00 17.38 -0.338 N ATOM 1661 HN VAL A 182 53.259 24.930 24.213 1.00 0.00 0.164 HD ATOM 1662 CA VAL A 182 53.426 27.040 23.828 1.00 17.92 0.159 C ATOM 1663 C VAL A 182 53.169 27.538 22.407 1.00 19.51 0.251 C ATOM 1664 O VAL A 182 52.895 28.726 22.219 1.00 19.11 -0.271 OA ATOM 1665 CB VAL A 182 54.921 26.785 24.133 1.00 16.85 0.029 C ATOM 1666 CG1 VAL A 182 55.877 27.786 23.531 1.00 18.78 0.002 C ATOM 1667 CG2 VAL A 182 55.044 26.935 25.636 1.00 12.21 0.002 C ATOM 1668 N LYS A 183 53.149 26.590 21.466 1.00 22.26 -0.338 N ATOM 1669 HN LYS A 183 53.318 25.623 21.744 1.00 0.00 0.164 HD ATOM 1670 CA LYS A 183 52.894 26.879 20.049 1.00 22.60 0.159 C ATOM 1671 C LYS A 183 51.505 27.499 19.873 1.00 20.05 0.251 C ATOM 1672 O LYS A 183 51.362 28.518 19.195 1.00 22.83 -0.271 OA ATOM 1673 CB LYS A 183 53.017 25.579 19.198 1.00 20.66 0.032 C ATOM 1674 CG LYS A 183 52.715 25.755 17.718 1.00 17.92 0.004 C ATOM 1675 CD LYS A 183 53.629 26.808 17.098 1.00 17.52 0.032 C ATOM 1676 CE LYS A 183 52.977 27.629 16.019 1.00 14.04 0.206 C ATOM 1677 NZ LYS A 183 52.517 26.786 14.881 1.00 20.35 -0.064 N ATOM 1678 HZ1 LYS A 183 52.075 27.343 14.149 1.00 0.00 0.275 HD ATOM 1679 HZ2 LYS A 183 51.902 26.037 15.199 1.00 0.00 0.275 HD ATOM 1680 HZ3 LYS A 183 53.279 26.220 14.507 1.00 0.00 0.275 HD ATOM 1681 N MET A 184 50.533 26.911 20.543 1.00 16.20 -0.337 N ATOM 1682 HN MET A 184 50.757 26.082 21.094 1.00 0.00 0.164 HD ATOM 1683 CA MET A 184 49.167 27.382 20.536 1.00 11.05 0.160 C ATOM 1684 C MET A 184 49.153 28.800 21.114 1.00 12.02 0.251 C ATOM 1685 O MET A 184 48.649 29.732 20.473 1.00 11.44 -0.271 OA ATOM 1686 CB MET A 184 48.346 26.402 21.353 1.00 8.49 0.043 C ATOM 1687 CG MET A 184 46.960 26.894 21.588 1.00 14.88 0.060 C ATOM 1688 SD MET A 184 46.025 25.870 22.743 1.00 17.34 -0.139 SA ATOM 1689 CE MET A 184 46.762 26.395 24.304 1.00 21.35 0.069 C ATOM 1690 N VAL A 185 49.799 29.046 22.243 1.00 8.21 -0.338 N ATOM 1691 HN VAL A 185 50.320 28.305 22.711 1.00 0.00 0.164 HD ATOM 1692 CA VAL A 185 49.756 30.396 22.812 1.00 15.29 0.159 C ATOM 1693 C VAL A 185 50.450 31.404 21.890 1.00 15.59 0.251 C ATOM 1694 O VAL A 185 49.987 32.541 21.751 1.00 18.39 -0.271 OA ATOM 1695 CB VAL A 185 50.400 30.407 24.206 1.00 14.90 0.029 C ATOM 1696 CG1 VAL A 185 50.455 31.777 24.872 1.00 14.79 0.002 C ATOM 1697 CG2 VAL A 185 49.513 29.525 25.045 1.00 10.63 0.002 C ATOM 1698 N HIS A 186 51.491 30.960 21.202 1.00 19.23 -0.337 N ATOM 1699 HN HIS A 186 51.822 30.011 21.374 1.00 0.00 0.164 HD ATOM 1700 CA HIS A 186 52.182 31.771 20.211 1.00 20.74 0.165 C ATOM 1701 C HIS A 186 51.151 32.278 19.198 1.00 18.01 0.251 C ATOM 1702 O HIS A 186 51.087 33.474 18.925 1.00 19.23 -0.271 OA ATOM 1703 CB HIS A 186 53.289 30.922 19.512 1.00 21.50 0.077 C ATOM 1704 CG HIS A 186 53.688 31.453 18.169 1.00 26.86 0.054 A ATOM 1705 ND1 HIS A 186 54.457 32.578 17.914 1.00 25.73 -0.340 N ATOM 1706 HD1 HIS A 186 54.960 33.108 18.626 1.00 0.00 0.167 HD ATOM 1707 CD2 HIS A 186 53.231 31.084 16.956 1.00 27.85 0.086 A ATOM 1708 CE1 HIS A 186 54.452 32.871 16.631 1.00 22.60 0.151 A ATOM 1709 NE2 HIS A 186 53.711 31.971 16.033 1.00 28.40 -0.336 N ATOM 1710 HE2 HIS A 186 53.521 31.937 15.031 1.00 0.00 0.168 HD ATOM 1711 N ASN A 187 50.351 31.374 18.666 1.00 20.66 -0.337 N ATOM 1712 HN ASN A 187 50.446 30.401 18.956 1.00 0.00 0.164 HD ATOM 1713 CA ASN A 187 49.339 31.717 17.680 1.00 20.32 0.169 C ATOM 1714 C ASN A 187 48.271 32.644 18.219 1.00 23.15 0.251 C ATOM 1715 O ASN A 187 47.828 33.555 17.510 1.00 27.50 -0.271 OA ATOM 1716 CB ASN A 187 48.715 30.451 17.160 1.00 20.54 0.119 C ATOM 1717 CG ASN A 187 49.517 29.842 16.034 1.00 25.69 0.230 C ATOM 1718 OD1 ASN A 187 50.726 29.997 15.910 1.00 28.79 -0.273 OA ATOM 1719 ND2 ASN A 187 48.851 29.169 15.136 1.00 34.37 -0.369 N ATOM 1720 1HD2 ASN A 187 47.844 29.040 15.239 1.00 0.00 0.159 HD ATOM 1721 2HD2 ASN A 187 49.393 28.758 14.376 1.00 0.00 0.159 HD ATOM 1722 N GLY A 188 47.900 32.429 19.484 1.00 25.84 -0.336 N ATOM 1723 HN GLY A 188 48.304 31.637 19.984 1.00 0.00 0.164 HD ATOM 1724 CA GLY A 188 46.949 33.272 20.173 1.00 18.28 0.189 C ATOM 1725 C GLY A 188 47.456 34.705 20.169 1.00 22.25 0.253 C ATOM 1726 O GLY A 188 46.778 35.661 19.736 1.00 18.03 -0.270 OA ATOM 1727 N ILE A 189 48.712 34.831 20.581 1.00 19.23 -0.337 N ATOM 1728 HN ILE A 189 49.246 34.004 20.848 1.00 0.00 0.164 HD ATOM 1729 CA ILE A 189 49.327 36.150 20.651 1.00 23.17 0.159 C ATOM 1730 C ILE A 189 49.451 36.768 19.250 1.00 21.44 0.251 C ATOM 1731 O ILE A 189 49.274 37.992 19.136 1.00 22.82 -0.271 OA ATOM 1732 CB ILE A 189 50.695 36.021 21.364 1.00 21.49 0.029 C ATOM 1733 CG1 ILE A 189 50.484 35.641 22.830 1.00 24.39 0.002 C ATOM 1734 CG2 ILE A 189 51.381 37.342 21.382 1.00 23.83 0.002 C ATOM 1735 CD1 ILE A 189 51.679 35.137 23.594 1.00 26.39 0.000 C ATOM 1736 N GLU A 190 49.634 35.945 18.214 1.00 20.23 -0.338 N ATOM 1737 HN GLU A 190 49.738 34.949 18.408 1.00 0.00 0.164 HD ATOM 1738 CA GLU A 190 49.695 36.381 16.815 1.00 21.21 0.160 C ATOM 1739 C GLU A 190 48.346 36.995 16.402 1.00 21.71 0.251 C ATOM 1740 O GLU A 190 48.301 38.084 15.813 1.00 21.45 -0.271 OA ATOM 1741 CB GLU A 190 50.040 35.164 15.962 1.00 22.13 0.043 C ATOM 1742 CG GLU A 190 49.930 35.272 14.450 1.00 25.18 0.100 C ATOM 1743 CD GLU A 190 50.075 33.929 13.765 1.00 27.10 0.185 C ATOM 1744 OE1 GLU A 190 51.209 33.427 13.674 1.00 31.32 -0.647 OA ATOM 1745 OE2 GLU A 190 49.054 33.360 13.317 1.00 31.59 -0.647 OA ATOM 1746 N TYR A 191 47.253 36.326 16.763 1.00 20.83 -0.337 N ATOM 1747 HN TYR A 191 47.365 35.436 17.249 1.00 0.00 0.164 HD ATOM 1748 CA TYR A 191 45.895 36.810 16.494 1.00 19.29 0.164 C ATOM 1749 C TYR A 191 45.668 38.210 17.096 1.00 15.46 0.251 C ATOM 1750 O TYR A 191 45.122 39.119 16.459 1.00 15.27 -0.271 OA ATOM 1751 CB TYR A 191 44.844 35.829 17.085 1.00 13.99 0.058 C ATOM 1752 CG TYR A 191 44.338 34.653 16.270 1.00 11.83 -0.020 A ATOM 1753 CD1 TYR A 191 45.190 33.832 15.533 1.00 9.74 -0.002 A ATOM 1754 CD2 TYR A 191 42.972 34.319 16.319 1.00 11.19 -0.002 A ATOM 1755 CE1 TYR A 191 44.711 32.704 14.890 1.00 7.30 0.024 A ATOM 1756 CE2 TYR A 191 42.486 33.194 15.676 1.00 10.25 0.024 A ATOM 1757 CZ TYR A 191 43.370 32.395 14.950 1.00 9.47 0.089 A ATOM 1758 OH TYR A 191 42.908 31.278 14.290 1.00 11.22 -0.359 OA ATOM 1759 HH TYR A 191 41.983 31.065 14.331 1.00 0.00 0.217 HD ATOM 1760 N GLY A 192 46.121 38.363 18.341 1.00 19.34 -0.336 N ATOM 1761 HN GLY A 192 46.567 37.565 18.792 1.00 0.00 0.164 HD ATOM 1762 CA GLY A 192 46.014 39.606 19.092 1.00 18.98 0.189 C ATOM 1763 C GLY A 192 46.740 40.766 18.438 1.00 20.85 0.253 C ATOM 1764 O GLY A 192 46.154 41.837 18.244 1.00 18.70 -0.270 OA ATOM 1765 N ASP A 193 47.993 40.517 18.049 1.00 19.37 -0.337 N ATOM 1766 HN ASP A 193 48.390 39.592 18.215 1.00 0.00 0.164 HD ATOM 1767 CA ASP A 193 48.801 41.524 17.399 1.00 18.03 0.170 C ATOM 1768 C ASP A 193 48.229 41.903 16.064 1.00 18.62 0.251 C ATOM 1769 O ASP A 193 48.265 43.092 15.753 1.00 23.19 -0.271 OA ATOM 1770 CB ASP A 193 50.225 41.059 17.166 1.00 17.08 0.129 C ATOM 1771 CG ASP A 193 51.084 40.945 18.411 1.00 17.23 0.188 C ATOM 1772 OD1 ASP A 193 50.875 41.676 19.410 1.00 11.08 -0.647 OA ATOM 1773 OD2 ASP A 193 51.992 40.095 18.374 1.00 15.94 -0.647 OA ATOM 1774 N MET A 194 47.666 40.953 15.321 1.00 19.26 -0.337 N ATOM 1775 HN MET A 194 47.685 39.991 15.658 1.00 0.00 0.164 HD ATOM 1776 CA MET A 194 47.016 41.239 14.030 1.00 19.00 0.160 C ATOM 1777 C MET A 194 45.795 42.116 14.252 1.00 17.63 0.251 C ATOM 1778 O MET A 194 45.678 43.164 13.611 1.00 19.40 -0.271 OA ATOM 1779 CB MET A 194 46.621 39.907 13.326 1.00 21.48 0.043 C ATOM 1780 CG MET A 194 47.844 39.242 12.688 1.00 16.41 0.060 C ATOM 1781 SD MET A 194 47.624 37.487 12.377 1.00 19.72 -0.139 SA ATOM 1782 CE MET A 194 46.610 37.499 10.904 1.00 16.86 0.069 C ATOM 1783 N GLN A 195 44.961 41.786 15.249 1.00 18.81 -0.338 N ATOM 1784 HN GLN A 195 45.162 40.958 15.810 1.00 0.00 0.164 HD ATOM 1785 CA GLN A 195 43.767 42.582 15.555 1.00 18.58 0.160 C ATOM 1786 C GLN A 195 44.103 44.002 15.992 1.00 16.03 0.251 C ATOM 1787 O GLN A 195 43.429 44.945 15.551 1.00 19.10 -0.271 OA ATOM 1788 CB GLN A 195 42.921 41.903 16.663 1.00 15.15 0.042 C ATOM 1789 CG GLN A 195 41.563 42.590 16.926 1.00 23.58 0.090 C ATOM 1790 CD GLN A 195 40.731 42.874 15.683 1.00 23.51 0.227 C ATOM 1791 OE1 GLN A 195 40.438 41.988 14.893 1.00 24.40 -0.273 OA ATOM 1792 NE2 GLN A 195 40.360 44.101 15.392 1.00 26.24 -0.369 N ATOM 1793 1HE2 GLN A 195 39.803 44.291 14.559 1.00 0.00 0.159 HD ATOM 1794 2HE2 GLN A 195 40.604 44.840 16.051 1.00 0.00 0.159 HD ATOM 1795 N LEU A 196 45.128 44.142 16.834 1.00 17.01 -0.338 N ATOM 1796 HN LEU A 196 45.593 43.298 17.169 1.00 0.00 0.164 HD ATOM 1797 CA LEU A 196 45.624 45.436 17.305 1.00 19.88 0.159 C ATOM 1798 C LEU A 196 46.006 46.362 16.123 1.00 21.59 0.251 C ATOM 1799 O LEU A 196 45.564 47.518 16.016 1.00 20.70 -0.271 OA ATOM 1800 CB LEU A 196 46.836 45.184 18.219 1.00 19.81 0.032 C ATOM 1801 CG LEU A 196 46.514 44.729 19.644 1.00 22.97 0.002 C ATOM 1802 CD1 LEU A 196 47.794 44.582 20.441 1.00 23.00 0.000 C ATOM 1803 CD2 LEU A 196 45.625 45.769 20.314 1.00 21.16 0.000 C ATOM 1804 N ILE A 197 46.761 45.799 15.178 1.00 22.71 -0.338 N ATOM 1805 HN ILE A 197 47.051 44.829 15.305 1.00 0.00 0.164 HD ATOM 1806 CA ILE A 197 47.191 46.495 13.978 1.00 17.61 0.159 C ATOM 1807 C ILE A 197 45.961 46.913 13.186 1.00 16.41 0.251 C ATOM 1808 O ILE A 197 45.909 48.067 12.751 1.00 13.47 -0.271 OA ATOM 1809 CB ILE A 197 48.125 45.555 13.149 1.00 16.45 0.029 C ATOM 1810 CG1 ILE A 197 49.501 45.450 13.841 1.00 13.15 0.002 C ATOM 1811 CG2 ILE A 197 48.293 46.109 11.729 1.00 20.05 0.002 C ATOM 1812 CD1 ILE A 197 50.540 44.556 13.150 1.00 11.56 0.000 C ATOM 1813 N CYS A 198 44.974 46.024 13.044 1.00 17.34 -0.337 N ATOM 1814 HN CYS A 198 45.064 45.096 13.458 1.00 0.00 0.164 HD ATOM 1815 CA CYS A 198 43.766 46.374 12.299 1.00 21.28 0.171 C ATOM 1816 C CYS A 198 43.061 47.572 12.905 1.00 20.55 0.252 C ATOM 1817 O CYS A 198 42.550 48.421 12.170 1.00 20.14 -0.271 OA ATOM 1818 CB CYS A 198 42.765 45.243 12.267 1.00 20.77 0.100 C ATOM 1819 SG CYS A 198 43.388 43.834 11.339 1.00 17.46 -0.080 SA ATOM 1820 N GLU A 199 43.035 47.652 14.231 1.00 20.85 -0.337 N ATOM 1821 HN GLU A 199 43.479 46.920 14.786 1.00 0.00 0.164 HD ATOM 1822 CA GLU A 199 42.381 48.770 14.909 1.00 20.42 0.160 C ATOM 1823 C GLU A 199 43.117 50.080 14.691 1.00 16.28 0.251 C ATOM 1824 O GLU A 199 42.453 51.075 14.364 1.00 19.43 -0.271 OA ATOM 1825 CB GLU A 199 42.247 48.438 16.409 1.00 19.84 0.043 C ATOM 1826 CG GLU A 199 41.178 47.357 16.579 1.00 18.20 0.100 C ATOM 1827 CD GLU A 199 41.001 46.775 17.966 1.00 19.01 0.185 C ATOM 1828 OE1 GLU A 199 41.315 47.439 18.970 1.00 24.52 -0.647 OA ATOM 1829 OE2 GLU A 199 40.514 45.643 18.057 1.00 15.43 -0.647 OA ATOM 1830 N ALA A 200 44.441 50.073 14.789 1.00 15.28 -0.338 N ATOM 1831 HN ALA A 200 44.906 49.211 15.072 1.00 0.00 0.164 HD ATOM 1832 CA ALA A 200 45.265 51.260 14.505 1.00 16.19 0.159 C ATOM 1833 C ALA A 200 44.930 51.732 13.093 1.00 17.09 0.251 C ATOM 1834 O ALA A 200 44.586 52.893 12.908 1.00 23.45 -0.271 OA ATOM 1835 CB ALA A 200 46.751 50.905 14.592 1.00 15.35 0.034 C ATOM 1836 N TYR A 201 44.926 50.812 12.126 1.00 19.81 -0.337 N ATOM 1837 HN TYR A 201 45.170 49.858 12.392 1.00 0.00 0.164 HD ATOM 1838 CA TYR A 201 44.601 51.050 10.711 1.00 18.47 0.164 C ATOM 1839 C TYR A 201 43.226 51.679 10.519 1.00 19.52 0.251 C ATOM 1840 O TYR A 201 43.049 52.627 9.742 1.00 21.15 -0.271 OA ATOM 1841 CB TYR A 201 44.703 49.699 9.968 1.00 19.70 0.058 C ATOM 1842 CG TYR A 201 44.157 49.651 8.558 1.00 21.30 -0.020 A ATOM 1843 CD1 TYR A 201 44.727 50.419 7.525 1.00 23.35 -0.002 A ATOM 1844 CD2 TYR A 201 43.027 48.864 8.270 1.00 23.65 -0.002 A ATOM 1845 CE1 TYR A 201 44.165 50.401 6.256 1.00 24.70 0.024 A ATOM 1846 CE2 TYR A 201 42.461 48.848 6.989 1.00 24.42 0.024 A ATOM 1847 CZ TYR A 201 43.038 49.619 5.985 1.00 24.42 0.089 A ATOM 1848 OH TYR A 201 42.478 49.696 4.718 1.00 30.41 -0.359 OA ATOM 1849 HH TYR A 201 42.872 50.222 4.032 1.00 0.00 0.217 HD ATOM 1850 N HIS A 202 42.251 51.149 11.238 1.00 20.77 -0.337 N ATOM 1851 HN HIS A 202 42.443 50.344 11.835 1.00 0.00 0.164 HD ATOM 1852 CA HIS A 202 40.911 51.701 11.186 1.00 19.92 0.165 C ATOM 1853 C HIS A 202 40.872 53.155 11.692 1.00 20.10 0.251 C ATOM 1854 O HIS A 202 40.195 53.996 11.080 1.00 24.72 -0.271 OA ATOM 1855 CB HIS A 202 39.984 50.829 12.012 1.00 19.63 0.077 C ATOM 1856 CG HIS A 202 38.586 50.831 11.470 1.00 22.15 0.054 A ATOM 1857 ND1 HIS A 202 37.696 49.830 11.762 1.00 21.70 -0.340 N ATOM 1858 HD1 HIS A 202 37.872 49.067 12.416 1.00 0.00 0.167 HD ATOM 1859 CD2 HIS A 202 37.947 51.626 10.567 1.00 20.01 0.086 A ATOM 1860 CE1 HIS A 202 36.585 49.992 11.081 1.00 20.76 0.151 A ATOM 1861 NE2 HIS A 202 36.714 51.075 10.346 1.00 18.14 -0.336 N ATOM 1862 HE2 HIS A 202 36.007 51.446 9.711 1.00 0.00 0.168 HD ATOM 1863 N LEU A 203 41.591 53.506 12.743 1.00 19.49 -0.338 N ATOM 1864 HN LEU A 203 42.156 52.804 13.221 1.00 0.00 0.164 HD ATOM 1865 CA LEU A 203 41.591 54.882 13.233 1.00 20.45 0.159 C ATOM 1866 C LEU A 203 42.216 55.834 12.219 1.00 20.87 0.251 C ATOM 1867 O LEU A 203 41.687 56.924 11.987 1.00 21.46 -0.271 OA ATOM 1868 CB LEU A 203 42.346 54.906 14.554 1.00 19.74 0.032 C ATOM 1869 CG LEU A 203 41.600 54.222 15.684 1.00 19.29 0.002 C ATOM 1870 CD1 LEU A 203 42.520 53.999 16.859 1.00 20.43 0.000 C ATOM 1871 CD2 LEU A 203 40.415 55.085 16.059 1.00 20.06 0.000 C ATOM 1872 N MET A 204 43.284 55.409 11.557 1.00 24.40 -0.337 N ATOM 1873 HN MET A 204 43.670 54.492 11.781 1.00 0.00 0.164 HD ATOM 1874 CA MET A 204 43.927 56.211 10.517 1.00 26.08 0.160 C ATOM 1875 C MET A 204 42.995 56.449 9.320 1.00 27.36 0.251 C ATOM 1876 O MET A 204 42.783 57.615 8.932 1.00 26.37 -0.271 OA ATOM 1877 CB MET A 204 45.171 55.517 10.012 1.00 27.51 0.043 C ATOM 1878 CG MET A 204 46.280 55.517 11.022 1.00 33.29 0.060 C ATOM 1879 SD MET A 204 47.777 54.771 10.348 1.00 37.86 -0.139 SA ATOM 1880 CE MET A 204 47.720 53.284 11.340 1.00 34.06 0.069 C ATOM 1881 N LYS A 205 42.408 55.364 8.799 1.00 25.33 -0.338 N ATOM 1882 HN LYS A 205 42.601 54.454 9.218 1.00 0.00 0.164 HD ATOM 1883 CA LYS A 205 41.507 55.431 7.661 1.00 25.94 0.159 C ATOM 1884 C LYS A 205 40.294 56.311 7.934 1.00 30.56 0.251 C ATOM 1885 O LYS A 205 40.133 57.365 7.321 1.00 31.54 -0.271 OA ATOM 1886 CB LYS A 205 41.072 54.022 7.297 1.00 25.23 0.032 C ATOM 1887 CG LYS A 205 40.353 53.999 5.965 1.00 24.46 0.004 C ATOM 1888 CD LYS A 205 40.346 52.634 5.301 1.00 26.04 0.032 C ATOM 1889 CE LYS A 205 39.585 51.611 6.117 1.00 26.42 0.206 C ATOM 1890 NZ LYS A 205 38.138 51.928 6.160 1.00 26.75 -0.064 N ATOM 1891 HZ1 LYS A 205 37.625 51.239 6.710 1.00 0.00 0.275 HD ATOM 1892 HZ2 LYS A 205 37.748 52.026 5.223 1.00 0.00 0.275 HD ATOM 1893 HZ3 LYS A 205 37.972 52.876 6.498 1.00 0.00 0.275 HD ATOM 1894 N ASP A 206 39.515 55.977 8.955 1.00 34.53 -0.337 N ATOM 1895 HN ASP A 206 39.800 55.216 9.572 1.00 0.00 0.164 HD ATOM 1896 CA ASP A 206 38.255 56.677 9.215 1.00 35.61 0.170 C ATOM 1897 C ASP A 206 38.260 57.898 10.120 1.00 34.84 0.251 C ATOM 1898 O ASP A 206 37.317 58.674 9.978 1.00 38.84 -0.271 OA ATOM 1899 CB ASP A 206 37.203 55.713 9.796 1.00 34.40 0.129 C ATOM 1900 CG ASP A 206 36.768 54.560 8.908 1.00 33.11 0.188 C ATOM 1901 OD1 ASP A 206 37.530 54.113 8.023 1.00 29.55 -0.647 OA ATOM 1902 OD2 ASP A 206 35.640 54.079 9.123 1.00 35.04 -0.647 OA ATOM 1903 N VAL A 207 39.183 58.072 11.061 1.00 31.33 -0.338 N ATOM 1904 HN VAL A 207 39.902 57.363 11.206 1.00 0.00 0.164 HD ATOM 1905 CA VAL A 207 39.170 59.278 11.888 1.00 31.47 0.159 C ATOM 1906 C VAL A 207 40.047 60.309 11.184 1.00 32.25 0.251 C ATOM 1907 O VAL A 207 39.600 61.405 10.838 1.00 35.95 -0.271 OA ATOM 1908 CB VAL A 207 39.728 59.020 13.328 1.00 27.68 0.029 C ATOM 1909 CG1 VAL A 207 39.712 60.294 14.176 1.00 24.49 0.002 C ATOM 1910 CG2 VAL A 207 38.861 57.948 13.985 1.00 26.48 0.002 C ATOM 1911 N LEU A 208 41.277 59.883 10.939 1.00 32.43 -0.338 N ATOM 1912 HN LEU A 208 41.514 58.925 11.196 1.00 0.00 0.164 HD ATOM 1913 CA LEU A 208 42.306 60.700 10.326 1.00 31.14 0.159 C ATOM 1914 C LEU A 208 42.214 60.841 8.807 1.00 33.94 0.251 C ATOM 1915 O LEU A 208 42.910 61.705 8.278 1.00 36.78 -0.271 OA ATOM 1916 CB LEU A 208 43.648 60.106 10.753 1.00 28.20 0.032 C ATOM 1917 CG LEU A 208 44.532 60.936 11.655 1.00 24.50 0.002 C ATOM 1918 CD1 LEU A 208 43.708 61.546 12.733 1.00 22.64 0.000 C ATOM 1919 CD2 LEU A 208 45.597 60.066 12.287 1.00 22.39 0.000 C ATOM 1920 N GLY A 209 41.466 60.018 8.066 1.00 34.72 -0.336 N ATOM 1921 HN GLY A 209 41.009 59.222 8.511 1.00 0.00 0.164 HD ATOM 1922 CA GLY A 209 41.288 60.233 6.633 1.00 34.09 0.189 C ATOM 1923 C GLY A 209 42.513 59.980 5.763 1.00 34.26 0.253 C ATOM 1924 O GLY A 209 42.670 60.574 4.685 1.00 40.07 -0.270 OA ATOM 1925 N LEU A 210 43.381 59.095 6.211 1.00 31.90 -0.337 N ATOM 1926 HN LEU A 210 43.199 58.636 7.104 1.00 0.00 0.164 HD ATOM 1927 CA LEU A 210 44.588 58.750 5.478 1.00 29.62 0.159 C ATOM 1928 C LEU A 210 44.403 57.742 4.356 1.00 29.50 0.251 C ATOM 1929 O LEU A 210 43.744 56.718 4.523 1.00 31.80 -0.271 OA ATOM 1930 CB LEU A 210 45.619 58.215 6.452 1.00 27.37 0.032 C ATOM 1931 CG LEU A 210 46.624 59.225 6.984 1.00 29.63 0.002 C ATOM 1932 CD1 LEU A 210 45.945 60.515 7.433 1.00 27.91 0.000 C ATOM 1933 CD2 LEU A 210 47.382 58.541 8.112 1.00 28.31 0.000 C ATOM 1934 N GLY A 211 45.009 58.053 3.216 1.00 29.23 -0.336 N ATOM 1935 HN GLY A 211 45.471 58.959 3.134 1.00 0.00 0.164 HD ATOM 1936 CA GLY A 211 45.036 57.146 2.081 1.00 27.37 0.189 C ATOM 1937 C GLY A 211 46.046 56.059 2.379 1.00 28.32 0.253 C ATOM 1938 O GLY A 211 46.877 56.240 3.285 1.00 29.10 -0.270 OA ATOM 1939 N HIS A 212 46.096 54.970 1.627 1.00 31.97 -0.337 N ATOM 1940 HN HIS A 212 45.510 54.899 0.796 1.00 0.00 0.164 HD ATOM 1941 CA HIS A 212 46.989 53.870 1.985 1.00 33.09 0.165 C ATOM 1942 C HIS A 212 48.462 54.205 1.816 1.00 37.25 0.251 C ATOM 1943 O HIS A 212 49.278 53.579 2.497 1.00 39.22 -0.271 OA ATOM 1944 CB HIS A 212 46.643 52.617 1.172 1.00 30.82 0.077 C ATOM 1945 CG HIS A 212 45.276 52.123 1.523 1.00 32.65 0.054 A ATOM 1946 ND1 HIS A 212 44.138 52.809 1.165 1.00 35.04 -0.340 N ATOM 1947 HD1 HIS A 212 44.129 53.671 0.620 1.00 0.00 0.167 HD ATOM 1948 CD2 HIS A 212 44.837 51.048 2.231 1.00 33.75 0.086 A ATOM 1949 CE1 HIS A 212 43.054 52.198 1.625 1.00 37.83 0.151 A ATOM 1950 NE2 HIS A 212 43.460 51.114 2.280 1.00 33.08 -0.336 N ATOM 1951 HE2 HIS A 212 42.851 50.440 2.744 1.00 0.00 0.168 HD ATOM 1952 N LYS A 213 48.845 55.189 1.006 1.00 41.31 -0.338 N ATOM 1953 HN LYS A 213 48.153 55.693 0.452 1.00 0.00 0.164 HD ATOM 1954 CA LYS A 213 50.253 55.546 0.912 1.00 43.73 0.159 C ATOM 1955 C LYS A 213 50.705 56.209 2.208 1.00 42.18 0.251 C ATOM 1956 O LYS A 213 51.701 55.748 2.780 1.00 42.55 -0.271 OA ATOM 1957 CB LYS A 213 50.523 56.492 -0.294 1.00 47.68 0.032 C ATOM 1958 CG LYS A 213 50.831 55.682 -1.564 1.00 51.56 0.004 C ATOM 1959 CD LYS A 213 51.500 56.409 -2.748 1.00 56.23 0.032 C ATOM 1960 CE LYS A 213 50.613 57.299 -3.644 1.00 58.82 0.206 C ATOM 1961 NZ LYS A 213 50.353 58.661 -3.088 1.00 60.18 -0.064 N ATOM 1962 HZ1 LYS A 213 49.767 59.249 -3.680 1.00 0.00 0.275 HD ATOM 1963 HZ2 LYS A 213 51.232 59.133 -2.874 1.00 0.00 0.275 HD ATOM 1964 HZ3 LYS A 213 49.959 58.594 -2.150 1.00 0.00 0.275 HD ATOM 1965 N GLU A 214 49.954 57.175 2.761 1.00 40.73 -0.338 N ATOM 1966 HN GLU A 214 49.071 57.440 2.324 1.00 0.00 0.164 HD ATOM 1967 CA GLU A 214 50.392 57.858 3.995 1.00 38.98 0.160 C ATOM 1968 C GLU A 214 50.330 56.881 5.163 1.00 33.54 0.251 C ATOM 1969 O GLU A 214 51.230 56.852 6.014 1.00 33.48 -0.271 OA ATOM 1970 CB GLU A 214 49.522 59.069 4.369 1.00 40.00 0.043 C ATOM 1971 CG GLU A 214 49.348 60.092 3.280 1.00 44.44 0.100 C ATOM 1972 CD GLU A 214 48.057 59.837 2.529 1.00 50.57 0.185 C ATOM 1973 OE1 GLU A 214 48.038 59.005 1.586 1.00 53.95 -0.647 OA ATOM 1974 OE2 GLU A 214 47.049 60.479 2.897 1.00 49.72 -0.647 OA ATOM 1975 N MET A 215 49.300 56.049 5.098 1.00 27.47 -0.337 N ATOM 1976 HN MET A 215 48.639 56.162 4.329 1.00 0.00 0.164 HD ATOM 1977 CA MET A 215 49.058 54.983 6.061 1.00 28.41 0.160 C ATOM 1978 C MET A 215 50.244 53.987 6.041 1.00 27.10 0.251 C ATOM 1979 O MET A 215 50.758 53.652 7.115 1.00 29.36 -0.271 OA ATOM 1980 CB MET A 215 47.721 54.403 5.649 1.00 25.09 0.043 C ATOM 1981 CG MET A 215 46.945 53.579 6.616 1.00 25.93 0.060 C ATOM 1982 SD MET A 215 45.227 54.129 6.607 1.00 27.83 -0.139 SA ATOM 1983 CE MET A 215 44.551 53.585 5.041 1.00 23.42 0.069 C ATOM 1984 N ALA A 216 50.783 53.579 4.884 1.00 23.69 -0.338 N ATOM 1985 HN ALA A 216 50.364 53.893 4.008 1.00 0.00 0.164 HD ATOM 1986 CA ALA A 216 51.952 52.698 4.832 1.00 25.62 0.159 C ATOM 1987 C ALA A 216 53.197 53.433 5.331 1.00 28.66 0.251 C ATOM 1988 O ALA A 216 54.062 52.821 5.983 1.00 32.45 -0.271 OA ATOM 1989 CB ALA A 216 52.204 52.210 3.413 1.00 24.22 0.034 C ATOM 1990 N LYS A 217 53.276 54.735 5.053 1.00 29.30 -0.338 N ATOM 1991 HN LYS A 217 52.536 55.158 4.493 1.00 0.00 0.164 HD ATOM 1992 CA LYS A 217 54.374 55.586 5.513 1.00 33.26 0.159 C ATOM 1993 C LYS A 217 54.395 55.628 7.052 1.00 30.35 0.251 C ATOM 1994 O LYS A 217 55.461 55.492 7.667 1.00 27.40 -0.271 OA ATOM 1995 CB LYS A 217 54.187 56.990 4.893 1.00 35.78 0.032 C ATOM 1996 CG LYS A 217 55.383 57.933 4.971 1.00 45.69 0.004 C ATOM 1997 CD LYS A 217 55.424 58.939 3.796 1.00 48.33 0.032 C ATOM 1998 CE LYS A 217 56.588 59.946 3.882 1.00 50.17 0.206 C ATOM 1999 NZ LYS A 217 56.390 60.930 4.992 1.00 53.58 -0.064 N ATOM 2000 HZ1 LYS A 217 57.160 61.596 5.049 1.00 0.00 0.275 HD ATOM 2001 HZ2 LYS A 217 56.240 60.459 5.884 1.00 0.00 0.275 HD ATOM 2002 HZ3 LYS A 217 55.492 61.406 4.910 1.00 0.00 0.275 HD ATOM 2003 N ALA A 218 53.214 55.706 7.666 1.00 31.11 -0.338 N ATOM 2004 HN ALA A 218 52.369 55.746 7.096 1.00 0.00 0.164 HD ATOM 2005 CA ALA A 218 53.079 55.736 9.121 1.00 31.03 0.159 C ATOM 2006 C ALA A 218 53.521 54.390 9.704 1.00 33.09 0.251 C ATOM 2007 O ALA A 218 54.300 54.351 10.671 1.00 31.60 -0.271 OA ATOM 2008 CB ALA A 218 51.633 56.036 9.464 1.00 26.50 0.034 C ATOM 2009 N PHE A 219 53.084 53.286 9.093 1.00 31.95 -0.337 N ATOM 2010 HN PHE A 219 52.429 53.358 8.314 1.00 0.00 0.164 HD ATOM 2011 CA PHE A 219 53.545 51.979 9.541 1.00 31.87 0.164 C ATOM 2012 C PHE A 219 55.066 51.828 9.414 1.00 33.08 0.251 C ATOM 2013 O PHE A 219 55.685 51.377 10.395 1.00 33.44 -0.271 OA ATOM 2014 CB PHE A 219 52.820 50.855 8.745 1.00 30.64 0.058 C ATOM 2015 CG PHE A 219 51.599 50.338 9.466 1.00 27.66 -0.020 A ATOM 2016 CD1 PHE A 219 51.741 49.518 10.599 1.00 26.87 -0.004 A ATOM 2017 CD2 PHE A 219 50.317 50.792 9.128 1.00 28.23 -0.004 A ATOM 2018 CE1 PHE A 219 50.634 49.169 11.377 1.00 26.17 0.000 A ATOM 2019 CE2 PHE A 219 49.210 50.434 9.910 1.00 27.23 0.000 A ATOM 2020 CZ PHE A 219 49.367 49.627 11.038 1.00 26.16 0.000 A ATOM 2021 N GLU A 220 55.706 52.241 8.306 1.00 33.63 -0.338 N ATOM 2022 HN GLU A 220 55.163 52.647 7.544 1.00 0.00 0.164 HD ATOM 2023 CA GLU A 220 57.168 52.126 8.158 1.00 34.87 0.160 C ATOM 2024 C GLU A 220 57.930 52.865 9.265 1.00 36.48 0.251 C ATOM 2025 O GLU A 220 58.906 52.315 9.801 1.00 36.86 -0.271 OA ATOM 2026 CB GLU A 220 57.642 52.683 6.818 1.00 35.37 0.043 C ATOM 2027 CG GLU A 220 57.368 51.763 5.647 1.00 45.34 0.100 C ATOM 2028 CD GLU A 220 57.766 52.324 4.289 1.00 49.22 0.185 C ATOM 2029 OE1 GLU A 220 58.953 52.199 3.930 1.00 52.32 -0.647 OA ATOM 2030 OE2 GLU A 220 56.897 52.871 3.568 1.00 50.46 -0.647 OA ATOM 2031 N GLU A 221 57.471 54.069 9.634 1.00 35.61 -0.338 N ATOM 2032 HN GLU A 221 56.683 54.469 9.125 1.00 0.00 0.164 HD ATOM 2033 CA GLU A 221 58.054 54.832 10.736 1.00 36.66 0.160 C ATOM 2034 C GLU A 221 57.973 54.052 12.034 1.00 33.84 0.251 C ATOM 2035 O GLU A 221 58.958 53.960 12.769 1.00 31.85 -0.271 OA ATOM 2036 CB GLU A 221 57.333 56.156 10.979 1.00 41.81 0.043 C ATOM 2037 CG GLU A 221 57.440 57.160 9.865 1.00 50.77 0.100 C ATOM 2038 CD GLU A 221 58.880 57.502 9.555 1.00 59.59 0.185 C ATOM 2039 OE1 GLU A 221 59.528 58.174 10.392 1.00 62.09 -0.647 OA ATOM 2040 OE2 GLU A 221 59.361 57.084 8.473 1.00 64.83 -0.647 OA ATOM 2041 N TRP A 222 56.811 53.456 12.274 1.00 34.75 -0.337 N ATOM 2042 HN TRP A 222 56.069 53.535 11.579 1.00 0.00 0.164 HD ATOM 2043 CA TRP A 222 56.548 52.688 13.497 1.00 36.08 0.164 C ATOM 2044 C TRP A 222 57.421 51.455 13.628 1.00 36.28 0.251 C ATOM 2045 O TRP A 222 57.804 51.080 14.741 1.00 36.73 -0.271 OA ATOM 2046 CB TRP A 222 55.095 52.253 13.538 1.00 35.02 0.060 C ATOM 2047 CG TRP A 222 54.152 53.395 13.694 1.00 34.25 -0.001 A ATOM 2048 CD1 TRP A 222 54.456 54.732 13.739 1.00 32.68 0.068 A ATOM 2049 CD2 TRP A 222 52.729 53.278 13.813 1.00 34.98 0.013 A ATOM 2050 NE1 TRP A 222 53.303 55.452 13.877 1.00 32.51 -0.352 N ATOM 2051 HE1 TRP A 222 53.255 56.469 13.932 1.00 0.00 0.166 HD ATOM 2052 CE2 TRP A 222 52.212 54.606 13.932 1.00 32.97 0.056 A ATOM 2053 CE3 TRP A 222 51.836 52.175 13.844 1.00 35.45 0.001 C ATOM 2054 CZ2 TRP A 222 50.825 54.844 14.061 1.00 30.98 0.017 A ATOM 2055 CZ3 TRP A 222 50.470 52.436 13.977 1.00 34.46 0.000 A ATOM 2056 CH2 TRP A 222 49.979 53.756 14.086 1.00 29.63 0.002 A ATOM 2057 N ASN A 223 57.749 50.862 12.482 1.00 35.63 -0.337 N ATOM 2058 HN ASN A 223 57.371 51.224 11.607 1.00 0.00 0.164 HD ATOM 2059 CA ASN A 223 58.633 49.712 12.451 1.00 34.23 0.169 C ATOM 2060 C ASN A 223 60.057 50.142 12.773 1.00 33.00 0.251 C ATOM 2061 O ASN A 223 60.898 49.266 12.926 1.00 32.57 -0.271 OA ATOM 2062 CB ASN A 223 58.585 49.062 11.071 1.00 34.87 0.119 C ATOM 2063 CG ASN A 223 59.263 47.708 11.021 1.00 35.13 0.230 C ATOM 2064 OD1 ASN A 223 59.045 46.852 11.884 1.00 36.51 -0.273 OA ATOM 2065 ND2 ASN A 223 60.097 47.485 10.014 1.00 39.29 -0.369 N ATOM 2066 1HD2 ASN A 223 60.553 46.573 9.980 1.00 0.00 0.159 HD ATOM 2067 2HD2 ASN A 223 60.277 48.192 9.301 1.00 0.00 0.159 HD ATOM 2068 N LYS A 224 60.397 51.434 12.842 1.00 36.07 -0.338 N ATOM 2069 HN LYS A 224 59.701 52.133 12.582 1.00 0.00 0.164 HD ATOM 2070 CA LYS A 224 61.727 51.899 13.275 1.00 39.04 0.159 C ATOM 2071 C LYS A 224 61.695 52.307 14.750 1.00 39.43 0.251 C ATOM 2072 O LYS A 224 62.726 52.703 15.297 1.00 42.46 -0.271 OA ATOM 2073 CB LYS A 224 62.213 53.108 12.414 1.00 40.60 0.032 C ATOM 2074 CG LYS A 224 62.670 52.670 11.010 1.00 46.67 0.004 C ATOM 2075 CD LYS A 224 63.323 53.683 10.051 1.00 47.53 0.032 C ATOM 2076 CE LYS A 224 62.396 54.589 9.231 1.00 48.67 0.206 C ATOM 2077 NZ LYS A 224 61.750 55.670 10.037 1.00 50.77 -0.064 N ATOM 2078 HZ1 LYS A 224 61.134 56.273 9.492 1.00 0.00 0.275 HD ATOM 2079 HZ2 LYS A 224 62.453 56.223 10.528 1.00 0.00 0.275 HD ATOM 2080 HZ3 LYS A 224 61.254 55.276 10.837 1.00 0.00 0.275 HD ATOM 2081 N THR A 225 60.558 52.251 15.433 1.00 41.85 -0.336 N ATOM 2082 HN THR A 225 59.714 51.942 14.951 1.00 0.00 0.164 HD ATOM 2083 CA THR A 225 60.465 52.614 16.847 1.00 40.12 0.186 C ATOM 2084 C THR A 225 60.316 51.305 17.648 1.00 38.69 0.253 C ATOM 2085 O THR A 225 60.705 50.233 17.173 1.00 39.93 -0.270 OA ATOM 2086 CB THR A 225 59.244 53.599 17.054 1.00 40.59 0.140 C ATOM 2087 OG1 THR A 225 58.000 52.936 16.751 1.00 41.94 -0.382 OA ATOM 2088 HG1 THR A 225 57.923 52.175 17.315 1.00 0.00 0.210 HD ATOM 2089 CG2 THR A 225 59.367 54.821 16.148 1.00 38.07 0.034 C ATOM 2090 N GLU A 226 59.707 51.311 18.830 1.00 36.08 -0.337 N ATOM 2091 HN GLU A 226 59.319 52.194 19.163 1.00 0.00 0.164 HD ATOM 2092 CA GLU A 226 59.558 50.134 19.682 1.00 34.90 0.160 C ATOM 2093 C GLU A 226 58.717 49.049 19.031 1.00 32.42 0.251 C ATOM 2094 O GLU A 226 58.787 47.879 19.401 1.00 34.69 -0.271 OA ATOM 2095 CB GLU A 226 58.898 50.512 21.012 1.00 37.94 0.043 C ATOM 2096 CG GLU A 226 59.557 51.594 21.867 1.00 40.25 0.100 C ATOM 2097 CD GLU A 226 58.963 52.979 21.679 1.00 41.56 0.185 C ATOM 2098 OE1 GLU A 226 59.144 53.573 20.598 1.00 41.61 -0.647 OA ATOM 2099 OE2 GLU A 226 58.313 53.487 22.618 1.00 44.67 -0.647 OA ATOM 2100 N LEU A 227 57.916 49.437 18.059 1.00 31.97 -0.338 N ATOM 2101 HN LEU A 227 57.904 50.422 17.794 1.00 0.00 0.164 HD ATOM 2102 CA LEU A 227 57.047 48.506 17.349 1.00 31.38 0.159 C ATOM 2103 C LEU A 227 57.752 47.711 16.269 1.00 34.00 0.251 C ATOM 2104 O LEU A 227 57.054 47.041 15.497 1.00 41.97 -0.271 OA ATOM 2105 CB LEU A 227 55.898 49.275 16.725 1.00 26.54 0.032 C ATOM 2106 CG LEU A 227 54.991 49.978 17.720 1.00 26.82 0.002 C ATOM 2107 CD1 LEU A 227 54.025 50.838 16.928 1.00 27.23 0.000 C ATOM 2108 CD2 LEU A 227 54.299 48.959 18.625 1.00 20.09 0.000 C ATOM 2109 N ASP A 228 59.077 47.784 16.190 1.00 29.19 -0.337 N ATOM 2110 HN ASP A 228 59.584 48.364 16.858 1.00 0.00 0.164 HD ATOM 2111 CA ASP A 228 59.818 47.060 15.178 1.00 29.03 0.170 C ATOM 2112 C ASP A 228 59.464 45.569 15.232 1.00 27.31 0.252 C ATOM 2113 O ASP A 228 59.907 44.856 16.155 1.00 27.02 -0.271 OA ATOM 2114 CB ASP A 228 61.315 47.320 15.450 1.00 32.67 0.129 C ATOM 2115 CG ASP A 228 62.304 46.738 14.448 1.00 35.26 0.188 C ATOM 2116 OD1 ASP A 228 62.345 45.503 14.288 1.00 32.37 -0.647 OA ATOM 2117 OD2 ASP A 228 63.057 47.524 13.828 1.00 40.43 -0.647 OA ATOM 2118 N SER A 229 58.701 45.083 14.262 1.00 24.98 -0.336 N ATOM 2119 HN SER A 229 58.359 45.713 13.537 1.00 0.00 0.164 HD ATOM 2120 CA SER A 229 58.337 43.667 14.204 1.00 25.18 0.189 C ATOM 2121 C SER A 229 58.045 43.207 12.773 1.00 27.12 0.254 C ATOM 2122 O SER A 229 57.821 44.028 11.871 1.00 27.85 -0.270 OA ATOM 2123 CB SER A 229 57.106 43.437 15.097 1.00 24.98 0.169 C ATOM 2124 OG SER A 229 55.985 44.215 14.706 1.00 26.49 -0.380 OA ATOM 2125 HG SER A 229 55.225 44.073 15.258 1.00 0.00 0.211 HD ATOM 2126 N PHE A 230 57.996 41.895 12.564 1.00 24.51 -0.337 N ATOM 2127 HN PHE A 230 58.191 41.280 13.354 1.00 0.00 0.164 HD ATOM 2128 CA PHE A 230 57.686 41.284 11.295 1.00 23.15 0.164 C ATOM 2129 C PHE A 230 56.308 41.765 10.844 1.00 25.16 0.251 C ATOM 2130 O PHE A 230 56.137 42.242 9.711 1.00 23.28 -0.271 OA ATOM 2131 CB PHE A 230 57.718 39.762 11.476 1.00 26.86 0.058 C ATOM 2132 CG PHE A 230 57.246 38.993 10.286 1.00 30.10 -0.020 A ATOM 2133 CD1 PHE A 230 57.935 39.037 9.072 1.00 32.76 -0.004 A ATOM 2134 CD2 PHE A 230 56.068 38.258 10.349 1.00 32.63 -0.004 A ATOM 2135 CE1 PHE A 230 57.452 38.357 7.945 1.00 35.78 0.000 A ATOM 2136 CE2 PHE A 230 55.572 37.574 9.230 1.00 35.50 0.000 A ATOM 2137 CZ PHE A 230 56.266 37.621 8.023 1.00 34.56 0.000 A ATOM 2138 N LEU A 231 55.319 41.684 11.736 1.00 21.89 -0.338 N ATOM 2139 HN LEU A 231 55.534 41.356 12.678 1.00 0.00 0.164 HD ATOM 2140 CA LEU A 231 53.946 42.046 11.417 1.00 18.87 0.159 C ATOM 2141 C LEU A 231 53.773 43.516 11.068 1.00 18.54 0.251 C ATOM 2142 O LEU A 231 52.996 43.809 10.159 1.00 17.67 -0.271 OA ATOM 2143 CB LEU A 231 53.049 41.659 12.598 1.00 18.05 0.032 C ATOM 2144 CG LEU A 231 52.603 40.179 12.733 1.00 17.39 0.002 C ATOM 2145 CD1 LEU A 231 52.091 39.862 14.130 1.00 16.36 0.000 C ATOM 2146 CD2 LEU A 231 51.438 39.936 11.851 1.00 11.90 0.000 C ATOM 2147 N ILE A 232 54.470 44.441 11.728 1.00 18.94 -0.338 N ATOM 2148 HN ILE A 232 55.091 44.155 12.485 1.00 0.00 0.164 HD ATOM 2149 CA ILE A 232 54.361 45.861 11.386 1.00 21.23 0.159 C ATOM 2150 C ILE A 232 55.007 46.069 10.011 1.00 24.49 0.251 C ATOM 2151 O ILE A 232 54.482 46.804 9.161 1.00 27.60 -0.271 OA ATOM 2152 CB ILE A 232 55.079 46.735 12.456 1.00 23.55 0.029 C ATOM 2153 CG1 ILE A 232 54.298 46.659 13.780 1.00 18.86 0.002 C ATOM 2154 CG2 ILE A 232 55.205 48.193 11.974 1.00 24.41 0.002 C ATOM 2155 CD1 ILE A 232 53.056 47.506 13.919 1.00 14.20 0.000 C ATOM 2156 N GLU A 233 56.106 45.365 9.783 1.00 27.86 -0.338 N ATOM 2157 HN GLU A 233 56.439 44.720 10.499 1.00 0.00 0.164 HD ATOM 2158 CA GLU A 233 56.849 45.486 8.543 1.00 32.70 0.160 C ATOM 2159 C GLU A 233 56.009 45.095 7.334 1.00 32.73 0.251 C ATOM 2160 O GLU A 233 55.842 45.892 6.394 1.00 33.35 -0.271 OA ATOM 2161 CB GLU A 233 58.073 44.616 8.627 1.00 34.85 0.043 C ATOM 2162 CG GLU A 233 59.104 44.823 7.534 1.00 39.78 0.100 C ATOM 2163 CD GLU A 233 60.255 43.846 7.678 1.00 43.21 0.185 C ATOM 2164 OE1 GLU A 233 61.103 44.047 8.579 1.00 42.82 -0.647 OA ATOM 2165 OE2 GLU A 233 60.290 42.869 6.899 1.00 45.13 -0.647 OA ATOM 2166 N ILE A 234 55.418 43.912 7.414 1.00 31.74 -0.338 N ATOM 2167 HN ILE A 234 55.502 43.347 8.259 1.00 0.00 0.164 HD ATOM 2168 CA ILE A 234 54.650 43.432 6.283 1.00 27.88 0.159 C ATOM 2169 C ILE A 234 53.325 44.153 6.131 1.00 27.40 0.251 C ATOM 2170 O ILE A 234 52.863 44.257 4.993 1.00 28.70 -0.271 OA ATOM 2171 CB ILE A 234 54.375 41.928 6.343 1.00 26.72 0.029 C ATOM 2172 CG1 ILE A 234 53.517 41.472 7.499 1.00 27.22 0.002 C ATOM 2173 CG2 ILE A 234 55.749 41.297 6.405 1.00 30.48 0.002 C ATOM 2174 CD1 ILE A 234 53.057 40.084 7.158 1.00 25.35 0.000 C ATOM 2175 N THR A 235 52.726 44.690 7.190 1.00 24.58 -0.336 N ATOM 2176 HN THR A 235 53.104 44.523 8.123 1.00 0.00 0.164 HD ATOM 2177 CA THR A 235 51.531 45.517 7.030 1.00 25.12 0.186 C ATOM 2178 C THR A 235 51.874 46.744 6.148 1.00 23.13 0.253 C ATOM 2179 O THR A 235 51.066 47.086 5.261 1.00 21.91 -0.270 OA ATOM 2180 CB THR A 235 51.013 45.959 8.435 1.00 22.91 0.140 C ATOM 2181 OG1 THR A 235 50.624 44.778 9.165 1.00 18.32 -0.382 OA ATOM 2182 HG1 THR A 235 50.309 45.047 10.020 1.00 0.00 0.210 HD ATOM 2183 CG2 THR A 235 49.810 46.910 8.320 1.00 17.23 0.034 C ATOM 2184 N ALA A 236 53.064 47.351 6.326 1.00 20.21 -0.337 N ATOM 2185 HN ALA A 236 53.701 47.005 7.043 1.00 0.00 0.164 HD ATOM 2186 CA ALA A 236 53.455 48.494 5.511 1.00 23.00 0.159 C ATOM 2187 C ALA A 236 53.529 48.019 4.062 1.00 24.76 0.251 C ATOM 2188 O ALA A 236 52.950 48.681 3.192 1.00 25.78 -0.271 OA ATOM 2189 CB ALA A 236 54.802 49.039 5.978 1.00 22.24 0.034 C ATOM 2190 N SER A 237 54.111 46.842 3.807 1.00 25.80 -0.336 N ATOM 2191 HN SER A 237 54.530 46.320 4.576 1.00 0.00 0.164 HD ATOM 2192 CA SER A 237 54.164 46.279 2.451 1.00 30.26 0.189 C ATOM 2193 C SER A 237 52.762 46.089 1.846 1.00 31.69 0.253 C ATOM 2194 O SER A 237 52.482 46.565 0.737 1.00 37.89 -0.270 OA ATOM 2195 CB SER A 237 54.906 44.934 2.476 1.00 27.52 0.169 C ATOM 2196 OG SER A 237 56.271 45.118 2.836 1.00 32.11 -0.380 OA ATOM 2197 HG SER A 237 56.730 44.286 2.851 1.00 0.00 0.211 HD ATOM 2198 N ILE A 238 51.853 45.499 2.617 1.00 31.32 -0.337 N ATOM 2199 HN ILE A 238 52.126 45.235 3.564 1.00 0.00 0.164 HD ATOM 2200 CA ILE A 238 50.487 45.206 2.190 1.00 27.20 0.159 C ATOM 2201 C ILE A 238 49.697 46.461 1.788 1.00 27.59 0.251 C ATOM 2202 O ILE A 238 48.961 46.411 0.803 1.00 28.78 -0.271 OA ATOM 2203 CB ILE A 238 49.820 44.438 3.354 1.00 23.99 0.029 C ATOM 2204 CG1 ILE A 238 50.400 43.014 3.352 1.00 21.76 0.002 C ATOM 2205 CG2 ILE A 238 48.302 44.453 3.237 1.00 21.88 0.002 C ATOM 2206 CD1 ILE A 238 50.122 42.189 4.600 1.00 17.75 0.000 C ATOM 2207 N LEU A 239 49.857 47.549 2.547 1.00 27.36 -0.338 N ATOM 2208 HN LEU A 239 50.481 47.484 3.352 1.00 0.00 0.164 HD ATOM 2209 CA LEU A 239 49.193 48.825 2.294 1.00 27.08 0.159 C ATOM 2210 C LEU A 239 49.712 49.516 1.039 1.00 29.19 0.251 C ATOM 2211 O LEU A 239 48.949 50.207 0.357 1.00 35.15 -0.271 OA ATOM 2212 CB LEU A 239 49.404 49.748 3.480 1.00 26.97 0.032 C ATOM 2213 CG LEU A 239 48.644 49.469 4.752 1.00 24.84 0.002 C ATOM 2214 CD1 LEU A 239 49.309 50.129 5.929 1.00 22.45 0.000 C ATOM 2215 CD2 LEU A 239 47.279 50.061 4.617 1.00 26.92 0.000 C ATOM 2216 N LYS A 240 51.008 49.381 0.770 1.00 33.04 -0.338 N ATOM 2217 HN LYS A 240 51.587 48.856 1.426 1.00 0.00 0.164 HD ATOM 2218 CA LYS A 240 51.642 49.944 -0.413 1.00 32.26 0.159 C ATOM 2219 C LYS A 240 51.263 49.186 -1.681 1.00 34.44 0.251 C ATOM 2220 O LYS A 240 51.224 49.793 -2.761 1.00 39.47 -0.271 OA ATOM 2221 CB LYS A 240 53.170 49.916 -0.259 1.00 32.11 0.032 C ATOM 2222 CG LYS A 240 53.786 51.226 0.197 1.00 34.64 0.004 C ATOM 2223 CD LYS A 240 55.311 51.208 0.254 1.00 41.42 0.032 C ATOM 2224 CE LYS A 240 55.900 50.488 1.460 1.00 46.08 0.206 C ATOM 2225 NZ LYS A 240 57.373 50.724 1.582 1.00 46.92 -0.064 N ATOM 2226 HZ1 LYS A 240 57.767 50.242 2.390 1.00 0.00 0.275 HD ATOM 2227 HZ2 LYS A 240 57.589 51.721 1.602 1.00 0.00 0.275 HD ATOM 2228 HZ3 LYS A 240 57.862 50.472 0.723 1.00 0.00 0.275 HD ATOM 2229 N PHE A 241 50.979 47.893 -1.564 1.00 33.60 -0.337 N ATOM 2230 HN PHE A 241 50.957 47.498 -0.624 1.00 0.00 0.164 HD ATOM 2231 CA PHE A 241 50.696 46.997 -2.680 1.00 33.86 0.164 C ATOM 2232 C PHE A 241 49.527 47.368 -3.576 1.00 36.23 0.251 C ATOM 2233 O PHE A 241 48.364 47.560 -3.196 1.00 40.11 -0.271 OA ATOM 2234 CB PHE A 241 50.475 45.566 -2.157 1.00 32.19 0.058 C ATOM 2235 CG PHE A 241 50.780 44.484 -3.171 1.00 31.91 -0.020 A ATOM 2236 CD1 PHE A 241 49.811 44.030 -4.097 1.00 32.64 -0.004 A ATOM 2237 CD2 PHE A 241 52.042 43.880 -3.177 1.00 29.60 -0.004 A ATOM 2238 CE1 PHE A 241 50.104 43.007 -4.998 1.00 29.57 0.000 A ATOM 2239 CE2 PHE A 241 52.324 42.857 -4.084 1.00 30.09 0.000 A ATOM 2240 CZ PHE A 241 51.365 42.420 -4.990 1.00 29.10 0.000 A ATOM 2241 N GLN A 242 49.935 47.467 -4.827 1.00 40.38 -0.338 N ATOM 2242 HN GLN A 242 50.921 47.301 -5.028 1.00 0.00 0.164 HD ATOM 2243 CA GLN A 242 49.054 47.800 -5.934 1.00 41.28 0.160 C ATOM 2244 C GLN A 242 48.937 46.566 -6.781 1.00 35.55 0.251 C ATOM 2245 O GLN A 242 49.900 45.826 -6.984 1.00 35.64 -0.271 OA ATOM 2246 CB GLN A 242 49.631 48.910 -6.786 1.00 45.02 0.042 C ATOM 2247 CG GLN A 242 49.811 50.228 -6.067 1.00 49.03 0.090 C ATOM 2248 CD GLN A 242 50.794 51.127 -6.790 1.00 52.88 0.227 C ATOM 2249 OE1 GLN A 242 51.350 50.799 -7.846 1.00 55.49 -0.273 OA ATOM 2250 NE2 GLN A 242 51.076 52.265 -6.176 1.00 55.63 -0.369 N ATOM 2251 1HE2 GLN A 242 51.738 52.870 -6.663 1.00 0.00 0.159 HD ATOM 2252 2HE2 GLN A 242 50.618 52.535 -5.306 1.00 0.00 0.159 HD ATOM 2253 N ASP A 243 47.713 46.391 -7.192 1.00 32.03 -0.337 N ATOM 2254 HN ASP A 243 47.004 47.054 -6.879 1.00 0.00 0.164 HD ATOM 2255 CA ASP A 243 47.300 45.318 -8.062 1.00 32.63 0.170 C ATOM 2256 C ASP A 243 47.626 45.751 -9.509 1.00 36.24 0.251 C ATOM 2257 O ASP A 243 48.069 46.894 -9.729 1.00 32.84 -0.271 OA ATOM 2258 CB ASP A 243 45.809 45.123 -7.800 1.00 34.10 0.129 C ATOM 2259 CG ASP A 243 45.200 43.840 -8.318 1.00 35.81 0.188 C ATOM 2260 OD1 ASP A 243 45.859 42.772 -8.270 1.00 37.86 -0.647 OA ATOM 2261 OD2 ASP A 243 44.038 43.908 -8.758 1.00 36.13 -0.647 OA ATOM 2262 N ALA A 244 47.381 44.818 -10.455 1.00 35.31 -0.338 N ATOM 2263 HN ALA A 244 46.971 43.938 -10.141 1.00 0.00 0.164 HD ATOM 2264 CA ALA A 244 47.649 44.951 -11.893 1.00 33.91 0.159 C ATOM 2265 C ALA A 244 47.037 46.170 -12.595 1.00 33.14 0.251 C ATOM 2266 O ALA A 244 47.525 46.627 -13.625 1.00 34.67 -0.271 OA ATOM 2267 CB ALA A 244 47.169 43.678 -12.580 1.00 32.78 0.034 C ATOM 2268 N ASP A 245 45.981 46.728 -12.038 1.00 32.32 -0.337 N ATOM 2269 HN ASP A 245 45.613 46.333 -11.173 1.00 0.00 0.164 HD ATOM 2270 CA ASP A 245 45.326 47.883 -12.613 1.00 32.01 0.170 C ATOM 2271 C ASP A 245 45.891 49.196 -12.082 1.00 32.96 0.252 C ATOM 2272 O ASP A 245 45.274 50.232 -12.319 1.00 40.45 -0.271 OA ATOM 2273 CB ASP A 245 43.832 47.778 -12.311 1.00 35.04 0.129 C ATOM 2274 CG ASP A 245 43.379 47.801 -10.851 1.00 39.22 0.188 C ATOM 2275 OD1 ASP A 245 44.209 47.735 -9.908 1.00 39.52 -0.647 OA ATOM 2276 OD2 ASP A 245 42.147 47.888 -10.652 1.00 42.63 -0.647 OA ATOM 2277 N GLY A 246 46.974 49.180 -11.309 1.00 32.34 -0.336 N ATOM 2278 HN GLY A 246 47.443 48.290 -11.139 1.00 0.00 0.164 HD ATOM 2279 CA GLY A 246 47.515 50.385 -10.696 1.00 31.07 0.189 C ATOM 2280 C GLY A 246 46.937 50.691 -9.320 1.00 29.39 0.253 C ATOM 2281 O GLY A 246 47.624 51.275 -8.485 1.00 30.70 -0.270 OA ATOM 2282 N LYS A 247 45.696 50.322 -9.030 1.00 29.33 -0.337 N ATOM 2283 HN LYS A 247 45.156 49.814 -9.731 1.00 0.00 0.164 HD ATOM 2284 CA LYS A 247 45.077 50.619 -7.739 1.00 32.51 0.159 C ATOM 2285 C LYS A 247 45.488 49.681 -6.602 1.00 31.50 0.251 C ATOM 2286 O LYS A 247 45.968 48.574 -6.836 1.00 32.16 -0.271 OA ATOM 2287 CB LYS A 247 43.555 50.609 -7.940 1.00 36.64 0.032 C ATOM 2288 CG LYS A 247 43.071 51.751 -8.850 1.00 42.11 0.004 C ATOM 2289 CD LYS A 247 41.545 51.903 -8.893 1.00 46.72 0.032 C ATOM 2290 CE LYS A 247 40.871 51.100 -9.990 1.00 45.35 0.206 C ATOM 2291 NZ LYS A 247 41.269 51.642 -11.318 1.00 46.99 -0.064 N ATOM 2292 HZ1 LYS A 247 40.816 51.102 -12.055 1.00 0.00 0.275 HD ATOM 2293 HZ2 LYS A 247 42.282 51.676 -11.432 1.00 0.00 0.275 HD ATOM 2294 HZ3 LYS A 247 41.079 52.641 -11.399 1.00 0.00 0.275 HD ATOM 2295 N HIS A 248 45.329 50.110 -5.361 1.00 31.84 -0.337 N ATOM 2296 HN HIS A 248 44.938 51.042 -5.223 1.00 0.00 0.164 HD ATOM 2297 CA HIS A 248 45.679 49.331 -4.177 1.00 30.04 0.165 C ATOM 2298 C HIS A 248 44.824 48.082 -4.000 1.00 29.38 0.251 C ATOM 2299 O HIS A 248 43.601 48.148 -4.048 1.00 30.44 -0.271 OA ATOM 2300 CB HIS A 248 45.543 50.217 -2.951 1.00 29.69 0.077 C ATOM 2301 CG HIS A 248 46.705 51.143 -2.741 1.00 30.50 0.054 A ATOM 2302 ND1 HIS A 248 46.622 52.522 -2.659 1.00 32.14 -0.340 N ATOM 2303 HD1 HIS A 248 45.756 53.054 -2.750 1.00 0.00 0.167 HD ATOM 2304 CD2 HIS A 248 48.015 50.854 -2.566 1.00 28.19 0.086 A ATOM 2305 CE1 HIS A 248 47.807 53.059 -2.448 1.00 30.28 0.151 A ATOM 2306 NE2 HIS A 248 48.659 52.049 -2.391 1.00 32.53 -0.336 N ATOM 2307 HE2 HIS A 248 49.662 52.148 -2.237 1.00 0.00 0.168 HD ATOM 2308 N LEU A 249 45.465 46.950 -3.760 1.00 29.38 -0.338 N ATOM 2309 HN LEU A 249 46.479 46.978 -3.657 1.00 0.00 0.164 HD ATOM 2310 CA LEU A 249 44.787 45.661 -3.636 1.00 25.77 0.159 C ATOM 2311 C LEU A 249 43.995 45.462 -2.331 1.00 26.44 0.251 C ATOM 2312 O LEU A 249 42.885 44.927 -2.379 1.00 28.01 -0.271 OA ATOM 2313 CB LEU A 249 45.858 44.568 -3.808 1.00 23.88 0.032 C ATOM 2314 CG LEU A 249 45.424 43.108 -3.706 1.00 25.24 0.002 C ATOM 2315 CD1 LEU A 249 44.501 42.762 -4.863 1.00 24.11 0.000 C ATOM 2316 CD2 LEU A 249 46.654 42.225 -3.699 1.00 23.53 0.000 C ATOM 2317 N LEU A 250 44.489 45.909 -1.172 1.00 26.38 -0.338 N ATOM 2318 HN LEU A 250 45.351 46.454 -1.192 1.00 0.00 0.164 HD ATOM 2319 CA LEU A 250 43.856 45.656 0.125 1.00 22.77 0.160 C ATOM 2320 C LEU A 250 42.378 46.032 0.213 1.00 25.79 0.254 C ATOM 2321 O LEU A 250 41.606 45.140 0.592 1.00 23.74 -0.270 OA ATOM 2322 CB LEU A 250 44.630 46.383 1.249 1.00 22.17 0.032 C ATOM 2323 CG LEU A 250 44.146 46.298 2.713 1.00 21.27 0.002 C ATOM 2324 CD1 LEU A 250 43.988 44.844 3.157 1.00 17.34 0.000 C ATOM 2325 CD2 LEU A 250 45.150 47.042 3.576 1.00 17.96 0.000 C ATOM 2326 N PRO A 251 41.908 47.246 -0.167 1.00 25.83 -0.312 N ATOM 2327 CA PRO A 251 40.471 47.599 -0.091 1.00 26.30 0.163 C ATOM 2328 C PRO A 251 39.525 46.783 -1.003 1.00 26.63 0.251 C ATOM 2329 O PRO A 251 38.291 46.909 -0.974 1.00 32.17 -0.271 OA ATOM 2330 CB PRO A 251 40.491 49.105 -0.371 1.00 23.89 0.034 C ATOM 2331 CG PRO A 251 41.587 49.173 -1.367 1.00 26.34 0.027 C ATOM 2332 CD PRO A 251 42.671 48.401 -0.677 1.00 23.67 0.105 C ATOM 2333 N LYS A 252 40.134 45.972 -1.847 1.00 24.22 -0.338 N ATOM 2334 HN LYS A 252 41.153 45.980 -1.887 1.00 0.00 0.164 HD ATOM 2335 CA LYS A 252 39.414 45.078 -2.712 1.00 24.31 0.159 C ATOM 2336 C LYS A 252 39.207 43.743 -2.031 1.00 25.63 0.251 C ATOM 2337 O LYS A 252 38.304 43.037 -2.500 1.00 27.21 -0.271 OA ATOM 2338 CB LYS A 252 40.163 44.787 -3.995 1.00 26.12 0.032 C ATOM 2339 CG LYS A 252 40.531 45.965 -4.842 1.00 26.38 0.004 C ATOM 2340 CD LYS A 252 41.160 45.458 -6.107 1.00 24.44 0.032 C ATOM 2341 CE LYS A 252 41.486 46.645 -6.993 1.00 27.97 0.206 C ATOM 2342 NZ LYS A 252 42.156 46.195 -8.230 1.00 30.64 -0.064 N ATOM 2343 HZ1 LYS A 252 42.375 46.993 -8.826 1.00 0.00 0.275 HD ATOM 2344 HZ2 LYS A 252 41.608 45.491 -8.724 1.00 0.00 0.275 HD ATOM 2345 HZ3 LYS A 252 42.982 45.631 -8.031 1.00 0.00 0.275 HD ATOM 2346 N ILE A 253 39.984 43.301 -1.044 1.00 24.53 -0.338 N ATOM 2347 HN ILE A 253 40.712 43.890 -0.640 1.00 0.00 0.164 HD ATOM 2348 CA ILE A 253 39.757 41.945 -0.563 1.00 26.24 0.159 C ATOM 2349 C ILE A 253 38.721 41.933 0.558 1.00 26.97 0.251 C ATOM 2350 O ILE A 253 38.551 42.895 1.316 1.00 30.06 -0.271 OA ATOM 2351 CB ILE A 253 41.138 41.198 -0.130 1.00 29.65 0.029 C ATOM 2352 CG1 ILE A 253 41.242 41.025 1.358 1.00 28.98 0.002 C ATOM 2353 CG2 ILE A 253 42.372 41.964 -0.645 1.00 29.10 0.002 C ATOM 2354 CD1 ILE A 253 42.467 40.233 1.726 1.00 36.06 0.000 C ATOM 2355 N ARG A 254 38.000 40.827 0.583 1.00 25.54 -0.338 N ATOM 2356 HN ARG A 254 38.244 40.085 -0.073 1.00 0.00 0.164 HD ATOM 2357 CA ARG A 254 36.879 40.595 1.484 1.00 20.49 0.159 C ATOM 2358 C ARG A 254 37.271 40.474 2.952 1.00 21.10 0.251 C ATOM 2359 O ARG A 254 38.114 39.686 3.379 1.00 24.29 -0.271 OA ATOM 2360 CB ARG A 254 36.171 39.346 1.023 1.00 16.83 0.034 C ATOM 2361 CG ARG A 254 34.889 38.961 1.711 1.00 17.54 0.027 C ATOM 2362 CD ARG A 254 34.216 37.976 0.779 1.00 23.25 0.116 C ATOM 2363 NE ARG A 254 32.781 37.877 1.008 1.00 23.77 -0.212 N ATOM 2364 HE ARG A 254 32.171 38.492 0.469 1.00 0.00 0.178 HD ATOM 2365 CZ ARG A 254 32.210 37.042 1.870 1.00 24.44 0.666 C ATOM 2366 NH1 ARG A 254 32.938 36.201 2.611 1.00 25.93 -0.235 N ATOM 2367 1HH1 ARG A 254 33.951 36.167 2.497 1.00 0.00 0.174 HD ATOM 2368 2HH1 ARG A 254 32.500 35.560 3.273 1.00 0.00 0.174 HD ATOM 2369 NH2 ARG A 254 30.888 37.086 2.019 1.00 24.10 -0.235 N ATOM 2370 1HH2 ARG A 254 30.332 37.728 1.453 1.00 0.00 0.174 HD ATOM 2371 2HH2 ARG A 254 30.450 36.445 2.681 1.00 0.00 0.174 HD ATOM 2372 N ASP A 255 36.543 41.231 3.739 1.00 20.61 -0.337 N ATOM 2373 HN ASP A 255 35.782 41.773 3.330 1.00 0.00 0.164 HD ATOM 2374 CA ASP A 255 36.777 41.328 5.169 1.00 20.04 0.170 C ATOM 2375 C ASP A 255 36.143 40.207 6.002 1.00 21.34 0.252 C ATOM 2376 O ASP A 255 35.451 40.464 6.991 1.00 21.68 -0.271 OA ATOM 2377 CB ASP A 255 36.291 42.740 5.601 1.00 20.81 0.129 C ATOM 2378 CG ASP A 255 34.808 43.029 5.403 1.00 21.64 0.188 C ATOM 2379 OD1 ASP A 255 34.270 42.806 4.293 1.00 23.85 -0.647 OA ATOM 2380 OD2 ASP A 255 34.169 43.456 6.378 1.00 19.43 -0.647 OA ATOM 2381 N SER A 256 36.367 38.951 5.653 1.00 21.53 -0.336 N ATOM 2382 HN SER A 256 36.923 38.754 4.821 1.00 0.00 0.164 HD ATOM 2383 CA SER A 256 35.833 37.839 6.438 1.00 19.44 0.189 C ATOM 2384 C SER A 256 37.103 37.074 6.780 1.00 14.59 0.253 C ATOM 2385 O SER A 256 37.678 36.481 5.882 1.00 21.22 -0.270 OA ATOM 2386 CB SER A 256 34.825 37.097 5.530 1.00 18.11 0.169 C ATOM 2387 OG SER A 256 34.403 35.833 6.026 1.00 28.13 -0.380 OA ATOM 2388 HG SER A 256 33.784 35.377 5.468 1.00 0.00 0.211 HD ATOM 2389 N ALA A 257 37.615 37.132 7.994 1.00 15.88 -0.337 N ATOM 2390 HN ALA A 257 37.114 37.668 8.703 1.00 0.00 0.164 HD ATOM 2391 CA ALA A 257 38.859 36.472 8.380 1.00 19.80 0.159 C ATOM 2392 C ALA A 257 38.679 35.003 8.754 1.00 21.55 0.251 C ATOM 2393 O ALA A 257 37.720 34.627 9.435 1.00 25.00 -0.271 OA ATOM 2394 CB ALA A 257 39.457 37.229 9.540 1.00 18.61 0.034 C ATOM 2395 N GLY A 258 39.605 34.184 8.290 1.00 22.50 -0.336 N ATOM 2396 HN GLY A 258 40.348 34.566 7.706 1.00 0.00 0.164 HD ATOM 2397 CA GLY A 258 39.607 32.764 8.578 1.00 22.15 0.189 C ATOM 2398 C GLY A 258 40.268 32.446 9.917 1.00 23.50 0.253 C ATOM 2399 O GLY A 258 40.847 33.309 10.593 1.00 20.61 -0.270 OA ATOM 2400 N GLN A 259 40.205 31.170 10.261 1.00 23.05 -0.337 N ATOM 2401 HN GLN A 259 39.773 30.517 9.607 1.00 0.00 0.164 HD ATOM 2402 CA GLN A 259 40.715 30.644 11.514 1.00 27.34 0.160 C ATOM 2403 C GLN A 259 40.909 29.155 11.349 1.00 30.60 0.251 C ATOM 2404 O GLN A 259 40.040 28.517 10.742 1.00 28.26 -0.271 OA ATOM 2405 CB GLN A 259 39.762 30.757 12.649 1.00 25.12 0.042 C ATOM 2406 CG GLN A 259 39.608 32.081 13.283 1.00 31.70 0.090 C ATOM 2407 CD GLN A 259 38.756 31.903 14.509 1.00 31.42 0.227 C ATOM 2408 OE1 GLN A 259 39.155 31.180 15.428 1.00 32.74 -0.273 OA ATOM 2409 NE2 GLN A 259 37.599 32.532 14.538 1.00 26.71 -0.369 N ATOM 2410 1HE2 GLN A 259 37.021 32.411 15.370 1.00 0.00 0.159 HD ATOM 2411 2HE2 GLN A 259 37.270 33.129 13.779 1.00 0.00 0.159 HD ATOM 2412 N LYS A 260 41.989 28.623 11.909 1.00 34.54 -0.338 N ATOM 2413 HN LYS A 260 42.670 29.235 12.359 1.00 0.00 0.164 HD ATOM 2414 CA LYS A 260 42.221 27.195 11.895 1.00 35.19 0.159 C ATOM 2415 C LYS A 260 42.388 26.650 13.323 1.00 36.91 0.251 C ATOM 2416 O LYS A 260 43.267 25.830 13.617 1.00 39.52 -0.271 OA ATOM 2417 CB LYS A 260 43.438 26.942 10.984 1.00 36.28 0.032 C ATOM 2418 CG LYS A 260 43.011 26.918 9.512 1.00 39.41 0.004 C ATOM 2419 CD LYS A 260 44.007 26.314 8.523 1.00 46.05 0.032 C ATOM 2420 CE LYS A 260 43.217 25.504 7.471 1.00 50.79 0.206 C ATOM 2421 NZ LYS A 260 44.025 25.080 6.285 1.00 52.02 -0.064 N ATOM 2422 HZ1 LYS A 260 43.503 24.545 5.590 1.00 0.00 0.275 HD ATOM 2423 HZ2 LYS A 260 44.852 24.564 6.584 1.00 0.00 0.275 HD ATOM 2424 HZ3 LYS A 260 44.471 25.888 5.851 1.00 0.00 0.275 HD ATOM 2425 N GLY A 261 41.531 27.127 14.230 1.00 32.54 -0.336 N ATOM 2426 HN GLY A 261 40.906 27.887 13.960 1.00 0.00 0.164 HD ATOM 2427 CA GLY A 261 41.451 26.610 15.584 1.00 34.00 0.189 C ATOM 2428 C GLY A 261 42.509 26.998 16.602 1.00 36.70 0.253 C ATOM 2429 O GLY A 261 42.138 27.163 17.774 1.00 40.47 -0.270 OA ATOM 2430 N THR A 262 43.792 27.136 16.257 1.00 35.32 -0.336 N ATOM 2431 HN THR A 262 44.058 27.044 15.277 1.00 0.00 0.164 HD ATOM 2432 CA THR A 262 44.826 27.417 17.257 1.00 37.87 0.186 C ATOM 2433 C THR A 262 44.574 28.656 18.129 1.00 36.15 0.253 C ATOM 2434 O THR A 262 44.859 28.601 19.326 1.00 36.72 -0.270 OA ATOM 2435 CB THR A 262 46.208 27.558 16.571 1.00 38.02 0.140 C ATOM 2436 OG1 THR A 262 46.077 28.281 15.330 1.00 44.11 -0.382 OA ATOM 2437 HG1 THR A 262 46.924 28.367 14.909 1.00 0.00 0.210 HD ATOM 2438 CG2 THR A 262 46.811 26.182 16.379 1.00 34.51 0.034 C ATOM 2439 N GLY A 263 43.992 29.723 17.584 1.00 34.30 -0.336 N ATOM 2440 HN GLY A 263 43.768 29.703 16.589 1.00 0.00 0.164 HD ATOM 2441 CA GLY A 263 43.664 30.913 18.349 1.00 27.54 0.189 C ATOM 2442 C GLY A 263 42.503 30.705 19.313 1.00 26.98 0.253 C ATOM 2443 O GLY A 263 42.537 31.207 20.446 1.00 32.20 -0.270 OA ATOM 2444 N LYS A 264 41.470 29.972 18.929 1.00 23.59 -0.337 N ATOM 2445 HN LYS A 264 41.472 29.543 18.004 1.00 0.00 0.164 HD ATOM 2446 CA LYS A 264 40.336 29.773 19.810 1.00 22.05 0.159 C ATOM 2447 C LYS A 264 40.748 28.819 20.916 1.00 21.74 0.251 C ATOM 2448 O LYS A 264 40.327 29.028 22.050 1.00 17.35 -0.271 OA ATOM 2449 CB LYS A 264 39.115 29.209 19.043 1.00 27.92 0.032 C ATOM 2450 CG LYS A 264 38.908 27.729 18.771 1.00 30.18 0.004 C ATOM 2451 CD LYS A 264 37.709 27.578 17.837 1.00 35.44 0.032 C ATOM 2452 CE LYS A 264 37.545 26.127 17.372 1.00 38.76 0.206 C ATOM 2453 NZ LYS A 264 36.557 25.976 16.258 1.00 43.40 -0.064 N ATOM 2454 HZ1 LYS A 264 36.448 25.010 15.949 1.00 0.00 0.275 HD ATOM 2455 HZ2 LYS A 264 36.796 26.584 15.475 1.00 0.00 0.275 HD ATOM 2456 HZ3 LYS A 264 35.656 26.380 16.514 1.00 0.00 0.275 HD ATOM 2457 N TRP A 265 41.579 27.816 20.653 1.00 23.94 -0.337 N ATOM 2458 HN TRP A 265 41.896 27.674 19.694 1.00 0.00 0.164 HD ATOM 2459 CA TRP A 265 42.052 26.910 21.698 1.00 25.49 0.164 C ATOM 2460 C TRP A 265 42.749 27.688 22.827 1.00 24.59 0.251 C ATOM 2461 O TRP A 265 42.500 27.377 24.004 1.00 25.09 -0.271 OA ATOM 2462 CB TRP A 265 43.028 25.871 21.130 1.00 28.15 0.060 C ATOM 2463 CG TRP A 265 42.481 24.920 20.104 1.00 33.61 -0.001 A ATOM 2464 CD1 TRP A 265 41.166 24.640 19.849 1.00 33.42 0.068 A ATOM 2465 CD2 TRP A 265 43.264 24.192 19.118 1.00 36.07 0.013 A ATOM 2466 NE1 TRP A 265 41.084 23.803 18.766 1.00 33.66 -0.352 N ATOM 2467 HE1 TRP A 265 40.210 23.450 18.376 1.00 0.00 0.166 HD ATOM 2468 CE2 TRP A 265 42.334 23.501 18.272 1.00 37.17 0.056 A ATOM 2469 CE3 TRP A 265 44.664 24.051 18.836 1.00 38.81 0.001 C ATOM 2470 CZ2 TRP A 265 42.760 22.676 17.181 1.00 40.21 0.017 A ATOM 2471 CZ3 TRP A 265 45.074 23.239 17.764 1.00 38.35 0.000 A ATOM 2472 CH2 TRP A 265 44.124 22.563 16.946 1.00 38.79 0.002 A ATOM 2473 N THR A 266 43.537 28.718 22.532 1.00 20.81 -0.336 N ATOM 2474 HN THR A 266 43.704 28.947 21.552 1.00 0.00 0.164 HD ATOM 2475 CA THR A 266 44.172 29.533 23.570 1.00 24.09 0.186 C ATOM 2476 C THR A 266 43.104 30.164 24.483 1.00 24.67 0.253 C ATOM 2477 O THR A 266 43.131 30.044 25.725 1.00 27.01 -0.270 OA ATOM 2478 CB THR A 266 45.031 30.634 22.897 1.00 21.16 0.140 C ATOM 2479 OG1 THR A 266 45.834 30.050 21.860 1.00 22.15 -0.382 OA ATOM 2480 HG1 THR A 266 45.256 29.642 21.226 1.00 0.00 0.210 HD ATOM 2481 CG2 THR A 266 45.956 31.286 23.911 1.00 18.76 0.034 C ATOM 2482 N ALA A 267 42.112 30.742 23.807 1.00 24.27 -0.337 N ATOM 2483 HN ALA A 267 42.123 30.717 22.787 1.00 0.00 0.164 HD ATOM 2484 CA ALA A 267 41.019 31.405 24.486 1.00 23.49 0.159 C ATOM 2485 C ALA A 267 40.278 30.375 25.339 1.00 21.84 0.251 C ATOM 2486 O ALA A 267 40.083 30.646 26.527 1.00 26.85 -0.271 OA ATOM 2487 CB ALA A 267 40.133 32.047 23.423 1.00 19.46 0.034 C ATOM 2488 N ILE A 268 39.981 29.180 24.823 1.00 19.79 -0.338 N ATOM 2489 HN ILE A 268 40.274 28.973 23.868 1.00 0.00 0.164 HD ATOM 2490 CA ILE A 268 39.249 28.151 25.574 1.00 20.26 0.159 C ATOM 2491 C ILE A 268 40.097 27.705 26.772 1.00 21.84 0.251 C ATOM 2492 O ILE A 268 39.556 27.627 27.877 1.00 22.65 -0.271 OA ATOM 2493 CB ILE A 268 38.888 26.934 24.639 1.00 16.21 0.029 C ATOM 2494 CG1 ILE A 268 37.859 27.399 23.584 1.00 13.43 0.002 C ATOM 2495 CG2 ILE A 268 38.293 25.775 25.445 1.00 12.53 0.002 C ATOM 2496 CD1 ILE A 268 37.545 26.413 22.451 1.00 9.63 0.000 C ATOM 2497 N SER A 269 41.401 27.516 26.612 1.00 23.29 -0.336 N ATOM 2498 HN SER A 269 41.806 27.654 25.686 1.00 0.00 0.164 HD ATOM 2499 CA SER A 269 42.277 27.119 27.707 1.00 25.36 0.189 C ATOM 2500 C SER A 269 42.253 28.141 28.829 1.00 24.99 0.253 C ATOM 2501 O SER A 269 42.210 27.733 29.991 1.00 27.14 -0.270 OA ATOM 2502 CB SER A 269 43.690 26.989 27.220 1.00 27.48 0.169 C ATOM 2503 OG SER A 269 43.670 26.024 26.195 1.00 38.24 -0.380 OA ATOM 2504 HG SER A 269 44.565 25.942 25.887 1.00 0.00 0.211 HD ATOM 2505 N ALA A 270 42.228 29.431 28.492 1.00 20.74 -0.337 N ATOM 2506 HN ALA A 270 42.228 29.683 27.504 1.00 0.00 0.164 HD ATOM 2507 CA ALA A 270 42.201 30.492 29.490 1.00 21.65 0.159 C ATOM 2508 C ALA A 270 40.876 30.447 30.257 1.00 20.59 0.251 C ATOM 2509 O ALA A 270 40.873 30.565 31.491 1.00 15.26 -0.271 OA ATOM 2510 CB ALA A 270 42.375 31.835 28.799 1.00 24.23 0.034 C ATOM 2511 N LEU A 271 39.776 30.200 29.546 1.00 20.86 -0.338 N ATOM 2512 HN LEU A 271 39.847 30.124 28.531 1.00 0.00 0.164 HD ATOM 2513 CA LEU A 271 38.472 30.036 30.181 1.00 20.65 0.159 C ATOM 2514 C LEU A 271 38.483 28.817 31.111 1.00 22.71 0.251 C ATOM 2515 O LEU A 271 38.146 28.960 32.290 1.00 26.96 -0.271 OA ATOM 2516 CB LEU A 271 37.358 29.857 29.137 1.00 16.29 0.032 C ATOM 2517 CG LEU A 271 36.456 31.052 28.703 1.00 18.27 0.002 C ATOM 2518 CD1 LEU A 271 36.607 32.251 29.608 1.00 12.44 0.000 C ATOM 2519 CD2 LEU A 271 36.841 31.468 27.309 1.00 16.84 0.000 C ATOM 2520 N GLU A 272 38.961 27.669 30.647 1.00 21.97 -0.338 N ATOM 2521 HN GLU A 272 39.289 27.635 29.682 1.00 0.00 0.164 HD ATOM 2522 CA GLU A 272 39.040 26.457 31.448 1.00 25.68 0.160 C ATOM 2523 C GLU A 272 39.916 26.551 32.696 1.00 28.00 0.251 C ATOM 2524 O GLU A 272 39.653 25.865 33.687 1.00 28.06 -0.271 OA ATOM 2525 CB GLU A 272 39.584 25.307 30.643 1.00 29.16 0.043 C ATOM 2526 CG GLU A 272 38.743 24.789 29.510 1.00 34.63 0.100 C ATOM 2527 CD GLU A 272 39.422 23.586 28.894 1.00 38.36 0.185 C ATOM 2528 OE1 GLU A 272 40.406 23.773 28.143 1.00 42.60 -0.647 OA ATOM 2529 OE2 GLU A 272 38.990 22.449 29.184 1.00 42.76 -0.647 OA ATOM 2530 N TYR A 273 40.986 27.340 32.630 1.00 28.92 -0.337 N ATOM 2531 HN TYR A 273 41.172 27.861 31.773 1.00 0.00 0.164 HD ATOM 2532 CA TYR A 273 41.894 27.473 33.756 1.00 26.95 0.164 C ATOM 2533 C TYR A 273 41.812 28.810 34.468 1.00 21.76 0.251 C ATOM 2534 O TYR A 273 42.678 29.109 35.290 1.00 29.29 -0.271 OA ATOM 2535 CB TYR A 273 43.330 27.178 33.256 1.00 27.77 0.058 C ATOM 2536 CG TYR A 273 43.475 25.750 32.747 1.00 31.45 -0.020 A ATOM 2537 CD1 TYR A 273 42.860 24.666 33.414 1.00 31.98 -0.002 A ATOM 2538 CD2 TYR A 273 44.073 25.508 31.494 1.00 35.78 -0.002 A ATOM 2539 CE1 TYR A 273 42.832 23.392 32.848 1.00 35.47 0.024 A ATOM 2540 CE2 TYR A 273 44.049 24.231 30.920 1.00 36.39 0.024 A ATOM 2541 CZ TYR A 273 43.425 23.180 31.602 1.00 36.23 0.089 A ATOM 2542 OH TYR A 273 43.375 21.918 31.034 1.00 42.38 -0.359 OA ATOM 2543 HH TYR A 273 43.779 21.774 30.186 1.00 0.00 0.217 HD ATOM 2544 N GLY A 274 40.828 29.623 34.117 1.00 18.13 -0.336 N ATOM 2545 HN GLY A 274 40.250 29.385 33.311 1.00 0.00 0.164 HD ATOM 2546 CA GLY A 274 40.550 30.844 34.849 1.00 14.07 0.189 C ATOM 2547 C GLY A 274 41.609 31.904 34.796 1.00 16.76 0.253 C ATOM 2548 O GLY A 274 42.002 32.507 35.797 1.00 22.28 -0.270 OA ATOM 2549 N VAL A 275 42.034 32.204 33.595 1.00 18.52 -0.337 N ATOM 2550 HN VAL A 275 41.608 31.755 32.784 1.00 0.00 0.164 HD ATOM 2551 CA VAL A 275 43.111 33.174 33.400 1.00 17.40 0.160 C ATOM 2552 C VAL A 275 42.496 34.291 32.562 1.00 14.13 0.254 C ATOM 2553 O VAL A 275 42.003 33.973 31.481 1.00 13.99 -0.270 OA ATOM 2554 CB VAL A 275 44.284 32.536 32.631 1.00 16.78 0.029 C ATOM 2555 CG1 VAL A 275 45.483 33.436 32.784 1.00 17.56 0.002 C ATOM 2556 CG2 VAL A 275 44.563 31.132 33.107 1.00 11.23 0.002 C ATOM 2557 N PRO A 276 42.476 35.583 32.945 1.00 17.39 -0.312 N ATOM 2558 CA PRO A 276 41.824 36.656 32.163 1.00 11.74 0.163 C ATOM 2559 C PRO A 276 42.581 37.014 30.883 1.00 12.08 0.251 C ATOM 2560 O PRO A 276 43.157 38.101 30.817 1.00 20.04 -0.271 OA ATOM 2561 CB PRO A 276 41.712 37.791 33.172 1.00 5.80 0.034 C ATOM 2562 CG PRO A 276 42.992 37.624 33.919 1.00 10.59 0.027 C ATOM 2563 CD PRO A 276 43.043 36.148 34.192 1.00 17.04 0.105 C ATOM 2564 N VAL A 277 42.631 36.157 29.864 1.00 11.53 -0.338 N ATOM 2565 HN VAL A 277 42.130 35.273 29.957 1.00 0.00 0.164 HD ATOM 2566 CA VAL A 277 43.368 36.408 28.608 1.00 10.57 0.159 C ATOM 2567 C VAL A 277 42.365 37.086 27.671 1.00 14.01 0.251 C ATOM 2568 O VAL A 277 41.923 36.517 26.665 1.00 19.94 -0.271 OA ATOM 2569 CB VAL A 277 43.890 35.047 28.049 1.00 11.41 0.029 C ATOM 2570 CG1 VAL A 277 44.696 35.179 26.762 1.00 9.86 0.002 C ATOM 2571 CG2 VAL A 277 44.833 34.470 29.087 1.00 14.68 0.002 C ATOM 2572 N THR A 278 42.035 38.325 27.984 1.00 14.06 -0.336 N ATOM 2573 HN THR A 278 42.561 38.814 28.709 1.00 0.00 0.164 HD ATOM 2574 CA THR A 278 40.944 39.003 27.321 1.00 15.29 0.186 C ATOM 2575 C THR A 278 41.230 39.418 25.887 1.00 17.17 0.253 C ATOM 2576 O THR A 278 40.336 39.270 25.034 1.00 19.85 -0.270 OA ATOM 2577 CB THR A 278 40.533 40.244 28.142 1.00 16.66 0.140 C ATOM 2578 OG1 THR A 278 41.595 41.211 28.129 1.00 16.34 -0.382 OA ATOM 2579 HG1 THR A 278 41.342 41.975 28.634 1.00 0.00 0.210 HD ATOM 2580 CG2 THR A 278 40.275 39.853 29.598 1.00 12.56 0.034 C ATOM 2581 N LEU A 279 42.437 39.897 25.587 1.00 15.72 -0.337 N ATOM 2582 HN LEU A 279 43.184 39.885 26.282 1.00 0.00 0.164 HD ATOM 2583 CA LEU A 279 42.679 40.440 24.249 1.00 15.74 0.159 C ATOM 2584 C LEU A 279 42.615 39.347 23.198 1.00 13.89 0.251 C ATOM 2585 O LEU A 279 41.913 39.547 22.213 1.00 16.92 -0.271 OA ATOM 2586 CB LEU A 279 44.035 41.154 24.204 1.00 12.74 0.032 C ATOM 2587 CG LEU A 279 44.149 42.184 23.080 1.00 10.95 0.002 C ATOM 2588 CD1 LEU A 279 44.796 43.468 23.581 1.00 8.13 0.000 C ATOM 2589 CD2 LEU A 279 44.922 41.545 21.943 1.00 9.48 0.000 C ATOM 2590 N ILE A 280 43.211 38.179 23.415 1.00 14.73 -0.338 N ATOM 2591 HN ILE A 280 43.756 38.059 24.269 1.00 0.00 0.164 HD ATOM 2592 CA ILE A 280 43.118 37.053 22.476 1.00 17.49 0.159 C ATOM 2593 C ILE A 280 41.653 36.642 22.385 1.00 17.04 0.251 C ATOM 2594 O ILE A 280 41.190 36.383 21.269 1.00 18.78 -0.271 OA ATOM 2595 CB ILE A 280 43.976 35.842 22.951 1.00 21.62 0.029 C ATOM 2596 CG1 ILE A 280 45.437 36.314 22.847 1.00 19.65 0.002 C ATOM 2597 CG2 ILE A 280 43.757 34.556 22.120 1.00 13.34 0.002 C ATOM 2598 CD1 ILE A 280 46.442 35.377 23.497 1.00 29.69 0.000 C ATOM 2599 N GLY A 281 40.934 36.692 23.513 1.00 10.51 -0.336 N ATOM 2600 HN GLY A 281 41.399 36.909 24.395 1.00 0.00 0.164 HD ATOM 2601 CA GLY A 281 39.508 36.444 23.503 1.00 16.87 0.189 C ATOM 2602 C GLY A 281 38.799 37.305 22.461 1.00 18.04 0.253 C ATOM 2603 O GLY A 281 38.187 36.816 21.496 1.00 17.26 -0.270 OA ATOM 2604 N GLU A 282 39.024 38.606 22.597 1.00 17.76 -0.337 N ATOM 2605 HN GLU A 282 39.617 38.928 23.362 1.00 0.00 0.164 HD ATOM 2606 CA GLU A 282 38.450 39.588 21.687 1.00 13.18 0.160 C ATOM 2607 C GLU A 282 38.873 39.488 20.237 1.00 12.85 0.251 C ATOM 2608 O GLU A 282 38.046 39.797 19.375 1.00 15.50 -0.271 OA ATOM 2609 CB GLU A 282 38.760 40.994 22.170 1.00 14.71 0.043 C ATOM 2610 CG GLU A 282 38.007 41.357 23.443 1.00 21.17 0.100 C ATOM 2611 CD GLU A 282 36.499 41.432 23.354 1.00 21.35 0.185 C ATOM 2612 OE1 GLU A 282 35.912 41.343 22.250 1.00 24.82 -0.647 OA ATOM 2613 OE2 GLU A 282 35.893 41.613 24.414 1.00 17.47 -0.647 OA ATOM 2614 N ALA A 283 40.117 39.100 19.998 1.00 13.82 -0.338 N ATOM 2615 HN ALA A 283 40.721 38.913 20.799 1.00 0.00 0.164 HD ATOM 2616 CA ALA A 283 40.680 38.923 18.660 1.00 13.77 0.159 C ATOM 2617 C ALA A 283 39.953 37.780 17.962 1.00 14.83 0.251 C ATOM 2618 O ALA A 283 39.418 37.986 16.865 1.00 13.64 -0.271 OA ATOM 2619 CB ALA A 283 42.163 38.607 18.763 1.00 13.43 0.034 C ATOM 2620 N VAL A 284 39.827 36.636 18.660 1.00 12.37 -0.338 N ATOM 2621 HN VAL A 284 40.239 36.580 19.592 1.00 0.00 0.164 HD ATOM 2622 CA VAL A 284 39.119 35.468 18.128 1.00 11.27 0.159 C ATOM 2623 C VAL A 284 37.670 35.880 17.813 1.00 13.20 0.251 C ATOM 2624 O VAL A 284 37.256 35.722 16.656 1.00 16.34 -0.271 OA ATOM 2625 CB VAL A 284 39.160 34.288 19.165 1.00 9.62 0.029 C ATOM 2626 CG1 VAL A 284 38.537 33.029 18.604 1.00 8.47 0.002 C ATOM 2627 CG2 VAL A 284 40.606 33.893 19.440 1.00 8.00 0.002 C ATOM 2628 N PHE A 285 36.921 36.474 18.749 1.00 12.18 -0.337 N ATOM 2629 HN PHE A 285 37.315 36.617 19.679 1.00 0.00 0.164 HD ATOM 2630 CA PHE A 285 35.549 36.928 18.482 1.00 15.09 0.164 C ATOM 2631 C PHE A 285 35.516 38.007 17.396 1.00 16.85 0.251 C ATOM 2632 O PHE A 285 34.585 37.999 16.583 1.00 16.77 -0.271 OA ATOM 2633 CB PHE A 285 34.854 37.505 19.759 1.00 11.93 0.058 C ATOM 2634 CG PHE A 285 34.470 36.490 20.799 1.00 8.66 -0.020 A ATOM 2635 CD1 PHE A 285 33.920 35.244 20.446 1.00 13.21 -0.004 A ATOM 2636 CD2 PHE A 285 34.591 36.798 22.157 1.00 11.88 -0.004 A ATOM 2637 CE1 PHE A 285 33.500 34.340 21.432 1.00 16.81 0.000 A ATOM 2638 CE2 PHE A 285 34.170 35.892 23.139 1.00 14.44 0.000 A ATOM 2639 CZ PHE A 285 33.622 34.662 22.784 1.00 12.94 0.000 A ATOM 2640 N ALA A 286 36.504 38.889 17.300 1.00 15.76 -0.338 N ATOM 2641 HN ALA A 286 37.256 38.881 17.989 1.00 0.00 0.164 HD ATOM 2642 CA ALA A 286 36.526 39.866 16.223 1.00 14.02 0.159 C ATOM 2643 C ALA A 286 36.645 39.148 14.858 1.00 17.25 0.251 C ATOM 2644 O ALA A 286 36.053 39.667 13.880 1.00 20.63 -0.271 OA ATOM 2645 CB ALA A 286 37.673 40.801 16.455 1.00 11.08 0.034 C ATOM 2646 N ARG A 287 37.263 37.957 14.753 1.00 11.57 -0.338 N ATOM 2647 HN ARG A 287 37.727 37.552 15.566 1.00 0.00 0.164 HD ATOM 2648 CA ARG A 287 37.273 37.234 13.467 1.00 11.46 0.159 C ATOM 2649 C ARG A 287 35.898 36.619 13.172 1.00 13.04 0.251 C ATOM 2650 O ARG A 287 35.353 36.767 12.068 1.00 12.72 -0.271 OA ATOM 2651 CB ARG A 287 38.342 36.119 13.441 1.00 13.02 0.034 C ATOM 2652 CG ARG A 287 39.801 36.598 13.455 1.00 13.53 0.027 C ATOM 2653 CD ARG A 287 40.766 35.476 13.141 1.00 15.00 0.116 C ATOM 2654 NE ARG A 287 42.156 35.925 13.104 1.00 14.04 -0.212 N ATOM 2655 HE ARG A 287 42.366 36.820 13.546 1.00 0.00 0.178 HD ATOM 2656 CZ ARG A 287 43.176 35.270 12.544 1.00 14.40 0.666 C ATOM 2657 NH1 ARG A 287 43.027 34.109 11.926 1.00 10.76 -0.235 N ATOM 2658 1HH1 ARG A 287 42.078 33.754 11.807 1.00 0.00 0.174 HD ATOM 2659 2HH1 ARG A 287 43.806 33.609 11.498 1.00 0.00 0.174 HD ATOM 2660 NH2 ARG A 287 44.405 35.730 12.698 1.00 17.30 -0.235 N ATOM 2661 1HH2 ARG A 287 44.520 36.625 13.174 1.00 0.00 0.174 HD ATOM 2662 2HH2 ARG A 287 45.184 35.230 12.270 1.00 0.00 0.174 HD ATOM 2663 N CYS A 288 35.283 36.032 14.199 1.00 10.87 -0.337 N ATOM 2664 HN CYS A 288 35.766 35.978 15.096 1.00 0.00 0.164 HD ATOM 2665 CA CYS A 288 33.941 35.463 14.085 1.00 13.89 0.171 C ATOM 2666 C CYS A 288 32.977 36.520 13.598 1.00 16.12 0.252 C ATOM 2667 O CYS A 288 32.200 36.225 12.686 1.00 22.24 -0.271 OA ATOM 2668 CB CYS A 288 33.403 34.954 15.412 1.00 14.56 0.100 C ATOM 2669 SG CYS A 288 34.451 33.609 16.011 1.00 19.71 -0.080 SA ATOM 2670 N LEU A 289 33.082 37.738 14.145 1.00 16.46 -0.337 N ATOM 2671 HN LEU A 289 33.769 37.870 14.888 1.00 0.00 0.164 HD ATOM 2672 CA LEU A 289 32.273 38.895 13.745 1.00 14.39 0.159 C ATOM 2673 C LEU A 289 32.439 39.187 12.241 1.00 13.63 0.251 C ATOM 2674 O LEU A 289 31.438 39.320 11.516 1.00 15.00 -0.271 OA ATOM 2675 CB LEU A 289 32.684 40.159 14.500 1.00 9.03 0.032 C ATOM 2676 CG LEU A 289 31.595 41.148 14.951 1.00 10.35 0.002 C ATOM 2677 CD1 LEU A 289 32.295 42.457 15.270 1.00 7.84 0.000 C ATOM 2678 CD2 LEU A 289 30.514 41.374 13.891 1.00 10.28 0.000 C ATOM 2679 N SER A 290 33.682 39.237 11.773 1.00 10.11 -0.336 N ATOM 2680 HN SER A 290 34.478 39.060 12.386 1.00 0.00 0.164 HD ATOM 2681 CA SER A 290 33.881 39.548 10.376 1.00 14.39 0.189 C ATOM 2682 C SER A 290 33.299 38.447 9.506 1.00 14.25 0.254 C ATOM 2683 O SER A 290 32.900 38.771 8.401 1.00 18.51 -0.270 OA ATOM 2684 CB SER A 290 35.366 39.732 10.072 1.00 7.15 0.169 C ATOM 2685 OG SER A 290 36.145 38.568 10.167 1.00 12.79 -0.380 OA ATOM 2686 HG SER A 290 37.069 38.682 9.978 1.00 0.00 0.211 HD ATOM 2687 N SER A 291 33.203 37.186 9.953 1.00 17.51 -0.335 N ATOM 2688 HN SER A 291 33.560 36.973 10.884 1.00 0.00 0.164 HD ATOM 2689 CA SER A 291 32.608 36.097 9.166 1.00 21.29 0.189 C ATOM 2690 C SER A 291 31.140 36.320 8.852 1.00 20.67 0.253 C ATOM 2691 O SER A 291 30.638 35.849 7.830 1.00 27.19 -0.270 OA ATOM 2692 CB SER A 291 32.739 34.764 9.904 1.00 21.88 0.169 C ATOM 2693 OG SER A 291 34.106 34.595 10.247 1.00 34.04 -0.380 OA ATOM 2694 HG SER A 291 34.187 33.767 10.705 1.00 0.00 0.211 HD ATOM 2695 N LEU A 292 30.491 37.096 9.704 1.00 20.11 -0.337 N ATOM 2696 HN LEU A 292 31.020 37.489 10.482 1.00 0.00 0.164 HD ATOM 2697 CA LEU A 292 29.083 37.430 9.614 1.00 17.40 0.159 C ATOM 2698 C LEU A 292 28.844 38.606 8.670 1.00 19.38 0.251 C ATOM 2699 O LEU A 292 27.989 39.472 8.903 1.00 22.28 -0.271 OA ATOM 2700 CB LEU A 292 28.618 37.722 11.050 1.00 15.93 0.032 C ATOM 2701 CG LEU A 292 27.945 36.604 11.851 1.00 10.76 0.002 C ATOM 2702 CD1 LEU A 292 28.475 35.247 11.504 1.00 10.97 0.000 C ATOM 2703 CD2 LEU A 292 28.171 36.912 13.297 1.00 10.57 0.000 C ATOM 2704 N LYS A 293 29.555 38.567 7.554 1.00 19.37 -0.338 N ATOM 2705 HN LYS A 293 30.123 37.736 7.390 1.00 0.00 0.164 HD ATOM 2706 CA LYS A 293 29.592 39.605 6.550 1.00 21.12 0.159 C ATOM 2707 C LYS A 293 28.221 39.968 6.014 1.00 24.17 0.251 C ATOM 2708 O LYS A 293 27.922 41.170 5.943 1.00 27.45 -0.271 OA ATOM 2709 CB LYS A 293 30.519 39.137 5.420 1.00 24.22 0.032 C ATOM 2710 CG LYS A 293 30.653 39.989 4.157 1.00 20.94 0.004 C ATOM 2711 CD LYS A 293 31.204 41.373 4.359 1.00 19.06 0.032 C ATOM 2712 CE LYS A 293 31.146 42.079 3.022 1.00 18.42 0.206 C ATOM 2713 NZ LYS A 293 31.718 43.455 3.097 1.00 16.96 -0.064 N ATOM 2714 HZ1 LYS A 293 31.679 43.931 2.196 1.00 0.00 0.275 HD ATOM 2715 HZ2 LYS A 293 32.667 43.443 3.470 1.00 0.00 0.275 HD ATOM 2716 HZ3 LYS A 293 31.267 44.005 3.828 1.00 0.00 0.275 HD ATOM 2717 N ASP A 294 27.368 39.007 5.673 1.00 26.50 -0.337 N ATOM 2718 HN ASP A 294 27.624 38.026 5.784 1.00 0.00 0.164 HD ATOM 2719 CA ASP A 294 26.056 39.375 5.136 1.00 33.25 0.170 C ATOM 2720 C ASP A 294 25.166 40.119 6.141 1.00 33.39 0.251 C ATOM 2721 O ASP A 294 24.466 41.088 5.802 1.00 35.18 -0.271 OA ATOM 2722 CB ASP A 294 25.340 38.117 4.625 1.00 37.08 0.129 C ATOM 2723 CG ASP A 294 26.025 37.522 3.400 1.00 43.64 0.188 C ATOM 2724 OD1 ASP A 294 25.942 38.119 2.296 1.00 44.34 -0.647 OA ATOM 2725 OD2 ASP A 294 26.651 36.448 3.550 1.00 46.08 -0.647 OA ATOM 2726 N GLU A 295 25.237 39.700 7.390 1.00 30.60 -0.337 N ATOM 2727 HN GLU A 295 25.834 38.904 7.615 1.00 0.00 0.164 HD ATOM 2728 CA GLU A 295 24.491 40.339 8.445 1.00 30.18 0.160 C ATOM 2729 C GLU A 295 24.947 41.762 8.620 1.00 27.47 0.251 C ATOM 2730 O GLU A 295 24.088 42.636 8.725 1.00 31.68 -0.271 OA ATOM 2731 CB GLU A 295 24.676 39.643 9.759 1.00 32.53 0.043 C ATOM 2732 CG GLU A 295 23.560 38.679 10.021 1.00 36.36 0.100 C ATOM 2733 CD GLU A 295 23.822 37.935 11.296 1.00 35.74 0.185 C ATOM 2734 OE1 GLU A 295 23.452 38.445 12.360 1.00 32.13 -0.647 OA ATOM 2735 OE2 GLU A 295 24.408 36.840 11.227 1.00 43.36 -0.647 OA ATOM 2736 N ARG A 296 26.248 41.984 8.586 1.00 21.24 -0.338 N ATOM 2737 HN ARG A 296 26.888 41.207 8.426 1.00 0.00 0.164 HD ATOM 2738 CA ARG A 296 26.776 43.321 8.774 1.00 25.93 0.159 C ATOM 2739 C ARG A 296 26.353 44.280 7.669 1.00 26.80 0.251 C ATOM 2740 O ARG A 296 26.040 45.430 7.974 1.00 28.59 -0.271 OA ATOM 2741 CB ARG A 296 28.291 43.238 8.876 1.00 25.18 0.034 C ATOM 2742 CG ARG A 296 28.689 42.597 10.198 1.00 21.92 0.027 C ATOM 2743 CD ARG A 296 30.170 42.683 10.432 1.00 18.42 0.116 C ATOM 2744 NE ARG A 296 30.998 41.872 9.533 1.00 21.84 -0.212 N ATOM 2745 HE ARG A 296 31.051 40.872 9.725 1.00 0.00 0.178 HD ATOM 2746 CZ ARG A 296 31.688 42.328 8.486 1.00 17.42 0.666 C ATOM 2747 NH1 ARG A 296 31.671 43.596 8.134 1.00 14.91 -0.235 N ATOM 2748 1HH1 ARG A 296 31.045 44.222 8.641 1.00 0.00 0.174 HD ATOM 2749 2HH1 ARG A 296 32.198 43.945 7.334 1.00 0.00 0.174 HD ATOM 2750 NH2 ARG A 296 32.495 41.521 7.832 1.00 19.79 -0.235 N ATOM 2751 1HH2 ARG A 296 32.508 40.538 8.105 1.00 0.00 0.174 HD ATOM 2752 2HH2 ARG A 296 33.022 41.870 7.032 1.00 0.00 0.174 HD ATOM 2753 N ILE A 297 26.261 43.827 6.412 1.00 27.98 -0.338 N ATOM 2754 HN ILE A 297 26.560 42.872 6.216 1.00 0.00 0.164 HD ATOM 2755 CA ILE A 297 25.747 44.645 5.297 1.00 27.45 0.159 C ATOM 2756 C ILE A 297 24.312 45.110 5.673 1.00 28.00 0.251 C ATOM 2757 O ILE A 297 23.985 46.308 5.612 1.00 25.81 -0.271 OA ATOM 2758 CB ILE A 297 25.704 43.789 3.962 1.00 26.96 0.029 C ATOM 2759 CG1 ILE A 297 27.125 43.377 3.547 1.00 23.96 0.002 C ATOM 2760 CG2 ILE A 297 24.983 44.572 2.854 1.00 28.15 0.002 C ATOM 2761 CD1 ILE A 297 28.093 44.447 3.115 1.00 20.27 0.000 C ATOM 2762 N GLN A 298 23.497 44.147 6.120 1.00 25.80 -0.338 N ATOM 2763 HN GLN A 298 23.865 43.200 6.206 1.00 0.00 0.164 HD ATOM 2764 CA GLN A 298 22.115 44.388 6.488 1.00 29.04 0.160 C ATOM 2765 C GLN A 298 22.037 45.255 7.732 1.00 27.95 0.251 C ATOM 2766 O GLN A 298 21.229 46.184 7.782 1.00 34.83 -0.271 OA ATOM 2767 CB GLN A 298 21.389 43.054 6.720 1.00 33.93 0.042 C ATOM 2768 CG GLN A 298 21.345 42.053 5.542 1.00 42.74 0.090 C ATOM 2769 CD GLN A 298 20.757 42.540 4.211 1.00 44.82 0.227 C ATOM 2770 OE1 GLN A 298 19.729 43.225 4.155 1.00 49.86 -0.273 OA ATOM 2771 NE2 GLN A 298 21.371 42.170 3.094 1.00 41.62 -0.369 N ATOM 2772 1HE2 GLN A 298 22.219 41.605 3.140 1.00 0.00 0.159 HD ATOM 2773 2HE2 GLN A 298 20.980 42.494 2.209 1.00 0.00 0.159 HD ATOM 2774 N ALA A 299 22.934 45.086 8.682 1.00 25.33 -0.338 N ATOM 2775 HN ALA A 299 23.648 44.367 8.563 1.00 0.00 0.164 HD ATOM 2776 CA ALA A 299 22.942 45.890 9.897 1.00 25.63 0.159 C ATOM 2777 C ALA A 299 23.328 47.333 9.585 1.00 28.32 0.251 C ATOM 2778 O ALA A 299 22.709 48.240 10.165 1.00 28.57 -0.271 OA ATOM 2779 CB ALA A 299 23.924 45.306 10.895 1.00 21.75 0.034 C ATOM 2780 N SER A 300 24.255 47.572 8.646 1.00 29.62 -0.336 N ATOM 2781 HN SER A 300 24.663 46.779 8.151 1.00 0.00 0.164 HD ATOM 2782 CA SER A 300 24.707 48.917 8.300 1.00 28.89 0.189 C ATOM 2783 C SER A 300 23.602 49.770 7.690 1.00 30.60 0.253 C ATOM 2784 O SER A 300 23.643 51.002 7.739 1.00 31.04 -0.270 OA ATOM 2785 CB SER A 300 25.899 48.832 7.333 1.00 25.32 0.169 C ATOM 2786 OG SER A 300 25.693 48.349 6.019 1.00 28.28 -0.380 OA ATOM 2787 HG SER A 300 26.430 48.296 5.421 1.00 0.00 0.211 HD ATOM 2788 N LYS A 301 22.636 49.071 7.112 1.00 32.37 -0.337 N ATOM 2789 HN LYS A 301 22.713 48.054 7.090 1.00 0.00 0.164 HD ATOM 2790 CA LYS A 301 21.468 49.698 6.506 1.00 37.44 0.159 C ATOM 2791 C LYS A 301 20.480 50.183 7.568 1.00 36.93 0.251 C ATOM 2792 O LYS A 301 19.797 51.188 7.368 1.00 33.46 -0.271 OA ATOM 2793 CB LYS A 301 20.799 48.682 5.570 1.00 35.56 0.032 C ATOM 2794 CG LYS A 301 21.644 48.411 4.334 1.00 37.35 0.004 C ATOM 2795 CD LYS A 301 21.326 47.102 3.643 1.00 37.48 0.032 C ATOM 2796 CE LYS A 301 19.886 46.959 3.199 1.00 40.74 0.206 C ATOM 2797 NZ LYS A 301 19.714 45.708 2.408 1.00 44.51 -0.064 N ATOM 2798 HZ1 LYS A 301 18.744 45.612 2.109 1.00 0.00 0.275 HD ATOM 2799 HZ2 LYS A 301 20.039 44.887 2.918 1.00 0.00 0.275 HD ATOM 2800 HZ3 LYS A 301 20.362 45.662 1.621 1.00 0.00 0.275 HD ATOM 2801 N LYS A 302 20.451 49.485 8.696 1.00 36.79 -0.338 N ATOM 2802 HN LYS A 302 21.148 48.755 8.839 1.00 0.00 0.164 HD ATOM 2803 CA LYS A 302 19.469 49.720 9.730 1.00 35.80 0.159 C ATOM 2804 C LYS A 302 20.011 50.481 10.942 1.00 35.18 0.251 C ATOM 2805 O LYS A 302 19.465 51.500 11.347 1.00 36.18 -0.271 OA ATOM 2806 CB LYS A 302 18.924 48.337 10.080 1.00 38.01 0.032 C ATOM 2807 CG LYS A 302 17.844 48.269 11.138 1.00 42.10 0.004 C ATOM 2808 CD LYS A 302 16.550 47.756 10.541 1.00 43.01 0.032 C ATOM 2809 CE LYS A 302 15.465 47.907 11.585 1.00 44.98 0.206 C ATOM 2810 NZ LYS A 302 14.168 47.394 11.071 1.00 49.66 -0.064 N ATOM 2811 HZ1 LYS A 302 13.437 47.496 11.775 1.00 0.00 0.275 HD ATOM 2812 HZ2 LYS A 302 14.245 46.432 10.742 1.00 0.00 0.275 HD ATOM 2813 HZ3 LYS A 302 13.909 47.836 10.189 1.00 0.00 0.275 HD ATOM 2814 N LEU A 303 21.072 49.996 11.560 1.00 37.48 -0.338 N ATOM 2815 HN LEU A 303 21.515 49.165 11.168 1.00 0.00 0.164 HD ATOM 2816 CA LEU A 303 21.654 50.575 12.773 1.00 32.57 0.159 C ATOM 2817 C LEU A 303 22.388 51.884 12.506 1.00 32.83 0.251 C ATOM 2818 O LEU A 303 23.071 52.054 11.488 1.00 31.24 -0.271 OA ATOM 2819 CB LEU A 303 22.589 49.535 13.389 1.00 30.44 0.032 C ATOM 2820 CG LEU A 303 21.961 48.418 14.233 1.00 26.13 0.002 C ATOM 2821 CD1 LEU A 303 20.864 47.683 13.534 1.00 27.58 0.000 C ATOM 2822 CD2 LEU A 303 23.030 47.399 14.480 1.00 26.91 0.000 C ATOM 2823 N LYS A 304 22.258 52.793 13.458 1.00 32.56 -0.338 N ATOM 2824 HN LYS A 304 21.774 52.552 14.323 1.00 0.00 0.164 HD ATOM 2825 CA LYS A 304 22.800 54.136 13.284 1.00 31.68 0.159 C ATOM 2826 C LYS A 304 24.022 54.355 14.151 1.00 28.14 0.251 C ATOM 2827 O LYS A 304 24.100 53.813 15.247 1.00 25.62 -0.271 OA ATOM 2828 CB LYS A 304 21.715 55.165 13.634 1.00 35.23 0.032 C ATOM 2829 CG LYS A 304 20.470 55.064 12.774 1.00 38.61 0.004 C ATOM 2830 CD LYS A 304 20.769 55.345 11.313 1.00 40.49 0.032 C ATOM 2831 CE LYS A 304 19.506 55.148 10.495 1.00 44.51 0.206 C ATOM 2832 NZ LYS A 304 19.735 55.351 9.037 1.00 41.51 -0.064 N ATOM 2833 HZ1 LYS A 304 18.886 55.219 8.487 1.00 0.00 0.275 HD ATOM 2834 HZ2 LYS A 304 20.490 54.755 8.697 1.00 0.00 0.275 HD ATOM 2835 HZ3 LYS A 304 20.153 56.263 8.854 1.00 0.00 0.275 HD ATOM 2836 N GLY A 305 24.944 55.139 13.662 1.00 27.91 -0.336 N ATOM 2837 HN GLY A 305 24.812 55.533 12.731 1.00 0.00 0.164 HD ATOM 2838 CA GLY A 305 26.145 55.467 14.395 1.00 32.91 0.189 C ATOM 2839 C GLY A 305 26.071 56.852 15.026 1.00 33.43 0.257 C ATOM 2840 O GLY A 305 24.981 57.448 15.014 1.00 37.79 -0.270 OA ATOM 2841 N PRO A 306 27.185 57.380 15.575 1.00 31.33 -0.312 N ATOM 2842 CA PRO A 306 27.282 58.730 16.164 1.00 35.12 0.163 C ATOM 2843 C PRO A 306 27.138 59.929 15.222 1.00 38.68 0.251 C ATOM 2844 O PRO A 306 27.259 59.778 13.993 1.00 40.37 -0.271 OA ATOM 2845 CB PRO A 306 28.630 58.708 16.870 1.00 32.97 0.034 C ATOM 2846 CG PRO A 306 29.434 57.877 15.927 1.00 30.72 0.027 C ATOM 2847 CD PRO A 306 28.506 56.719 15.668 1.00 31.28 0.105 C ATOM 2848 N GLN A 307 26.916 61.121 15.793 1.00 41.74 -0.338 N ATOM 2849 HN GLN A 307 26.817 61.174 16.807 1.00 0.00 0.164 HD ATOM 2850 CA GLN A 307 26.811 62.357 14.998 1.00 49.00 0.160 C ATOM 2851 C GLN A 307 28.207 62.522 14.389 1.00 50.13 0.251 C ATOM 2852 O GLN A 307 29.223 62.354 15.079 1.00 50.70 -0.271 OA ATOM 2853 CB GLN A 307 26.462 63.597 15.878 1.00 52.33 0.042 C ATOM 2854 CG GLN A 307 26.140 64.916 15.125 1.00 58.72 0.090 C ATOM 2855 CD GLN A 307 26.235 66.231 15.928 1.00 64.10 0.227 C ATOM 2856 OE1 GLN A 307 26.397 66.247 17.153 1.00 66.26 -0.273 OA ATOM 2857 NE2 GLN A 307 26.129 67.385 15.283 1.00 62.60 -0.369 N ATOM 2858 1HE2 GLN A 307 26.192 68.254 15.814 1.00 0.00 0.159 HD ATOM 2859 2HE2 GLN A 307 25.995 67.372 14.272 1.00 0.00 0.159 HD ATOM 2860 N ASN A 308 28.244 62.783 13.090 1.00 52.08 -0.337 N ATOM 2861 HN ASN A 308 27.371 62.896 12.575 1.00 0.00 0.164 HD ATOM 2862 CA ASN A 308 29.520 62.912 12.382 1.00 55.63 0.169 C ATOM 2863 C ASN A 308 30.166 64.255 12.737 1.00 55.24 0.251 C ATOM 2864 O ASN A 308 29.751 65.309 12.244 1.00 58.14 -0.271 OA ATOM 2865 CB ASN A 308 29.237 62.793 10.875 1.00 58.42 0.119 C ATOM 2866 CG ASN A 308 30.444 62.648 9.969 1.00 61.81 0.230 C ATOM 2867 OD1 ASN A 308 31.503 62.160 10.356 1.00 63.09 -0.273 OA ATOM 2868 ND2 ASN A 308 30.317 63.032 8.710 1.00 62.44 -0.369 N ATOM 2869 1HD2 ASN A 308 29.438 63.437 8.389 1.00 0.00 0.159 HD ATOM 2870 2HD2 ASN A 308 31.129 62.934 8.100 1.00 0.00 0.159 HD ATOM 2871 N ILE A 309 31.073 64.233 13.702 1.00 54.26 -0.338 N ATOM 2872 HN ILE A 309 31.256 63.346 14.172 1.00 0.00 0.164 HD ATOM 2873 CA ILE A 309 31.827 65.411 14.131 1.00 52.23 0.160 C ATOM 2874 C ILE A 309 33.191 65.268 13.444 1.00 53.37 0.254 C ATOM 2875 O ILE A 309 33.868 64.273 13.714 1.00 54.29 -0.270 OA ATOM 2876 CB ILE A 309 31.968 65.407 15.676 1.00 50.52 0.029 C ATOM 2877 CG1 ILE A 309 30.576 65.391 16.323 1.00 51.46 0.002 C ATOM 2878 CG2 ILE A 309 32.712 66.648 16.131 1.00 49.65 0.002 C ATOM 2879 CD1 ILE A 309 30.535 65.123 17.811 1.00 51.03 0.000 C ATOM 2880 N PRO A 310 33.628 66.158 12.528 1.00 55.23 -0.312 N ATOM 2881 CA PRO A 310 34.980 66.125 11.926 1.00 55.15 0.163 C ATOM 2882 C PRO A 310 36.109 66.248 12.962 1.00 53.00 0.251 C ATOM 2883 O PRO A 310 35.978 66.969 13.959 1.00 52.82 -0.271 OA ATOM 2884 CB PRO A 310 34.967 67.278 10.904 1.00 56.66 0.034 C ATOM 2885 CG PRO A 310 33.520 67.273 10.509 1.00 57.86 0.027 C ATOM 2886 CD PRO A 310 32.841 67.218 11.858 1.00 57.27 0.105 C ATOM 2887 N PHE A 311 37.212 65.543 12.730 1.00 49.53 -0.337 N ATOM 2888 HN PHE A 311 37.262 64.966 11.890 1.00 0.00 0.164 HD ATOM 2889 CA PHE A 311 38.351 65.569 13.638 1.00 48.74 0.164 C ATOM 2890 C PHE A 311 39.057 66.897 13.430 1.00 50.43 0.251 C ATOM 2891 O PHE A 311 39.527 67.188 12.329 1.00 52.91 -0.271 OA ATOM 2892 CB PHE A 311 39.327 64.414 13.337 1.00 46.25 0.058 C ATOM 2893 CG PHE A 311 40.564 64.418 14.200 1.00 42.45 -0.020 A ATOM 2894 CD1 PHE A 311 40.446 64.212 15.586 1.00 42.10 -0.004 A ATOM 2895 CD2 PHE A 311 41.831 64.711 13.653 1.00 42.69 -0.004 A ATOM 2896 CE1 PHE A 311 41.566 64.300 16.412 1.00 41.36 0.000 A ATOM 2897 CE2 PHE A 311 42.954 64.799 14.487 1.00 42.84 0.000 A ATOM 2898 CZ PHE A 311 42.824 64.596 15.865 1.00 41.52 0.000 A ATOM 2899 N GLU A 312 39.094 67.688 14.477 1.00 52.90 -0.338 N ATOM 2900 HN GLU A 312 38.630 67.389 15.335 1.00 0.00 0.164 HD ATOM 2901 CA GLU A 312 39.771 68.973 14.460 1.00 53.55 0.160 C ATOM 2902 C GLU A 312 40.883 68.730 15.482 1.00 53.30 0.251 C ATOM 2903 O GLU A 312 40.597 68.502 16.662 1.00 55.38 -0.271 OA ATOM 2904 CB GLU A 312 38.725 70.061 14.851 1.00 53.25 0.043 C ATOM 2905 CG GLU A 312 37.797 69.820 16.054 1.00 57.71 0.100 C ATOM 2906 CD GLU A 312 36.497 70.618 16.025 1.00 62.86 0.185 C ATOM 2907 OE1 GLU A 312 35.575 70.204 15.286 1.00 65.35 -0.647 OA ATOM 2908 OE2 GLU A 312 36.378 71.639 16.742 1.00 62.43 -0.647 OA ATOM 2909 N GLY A 313 42.125 68.658 15.025 1.00 50.65 -0.336 N ATOM 2910 HN GLY A 313 42.296 68.792 14.028 1.00 0.00 0.164 HD ATOM 2911 CA GLY A 313 43.251 68.393 15.909 1.00 49.52 0.189 C ATOM 2912 C GLY A 313 44.500 68.110 15.098 1.00 51.60 0.253 C ATOM 2913 O GLY A 313 44.376 67.890 13.885 1.00 53.78 -0.270 OA ATOM 2914 N ASP A 314 45.703 68.151 15.688 1.00 49.20 -0.337 N ATOM 2915 HN ASP A 314 45.775 68.390 16.677 1.00 0.00 0.164 HD ATOM 2916 CA ASP A 314 46.911 67.856 14.924 1.00 48.55 0.170 C ATOM 2917 C ASP A 314 47.015 66.355 14.622 1.00 47.40 0.251 C ATOM 2918 O ASP A 314 47.399 65.530 15.461 1.00 49.91 -0.271 OA ATOM 2919 CB ASP A 314 48.168 68.337 15.696 1.00 48.49 0.129 C ATOM 2920 CG ASP A 314 49.500 68.063 14.995 1.00 51.91 0.188 C ATOM 2921 OD1 ASP A 314 49.558 67.923 13.751 1.00 56.27 -0.647 OA ATOM 2922 OD2 ASP A 314 50.524 67.978 15.695 1.00 54.45 -0.647 OA ATOM 2923 N LYS A 315 46.754 66.035 13.362 1.00 45.49 -0.338 N ATOM 2924 HN LYS A 315 46.514 66.784 12.713 1.00 0.00 0.164 HD ATOM 2925 CA LYS A 315 46.792 64.661 12.854 1.00 45.46 0.159 C ATOM 2926 C LYS A 315 48.105 63.958 13.173 1.00 43.99 0.251 C ATOM 2927 O LYS A 315 48.068 62.819 13.621 1.00 45.61 -0.271 OA ATOM 2928 CB LYS A 315 46.571 64.639 11.340 1.00 44.81 0.032 C ATOM 2929 CG LYS A 315 45.204 65.172 10.933 1.00 46.18 0.004 C ATOM 2930 CD LYS A 315 44.942 64.987 9.453 1.00 42.98 0.032 C ATOM 2931 CE LYS A 315 43.491 65.311 9.175 1.00 44.49 0.206 C ATOM 2932 NZ LYS A 315 43.170 64.862 7.796 1.00 49.30 -0.064 N ATOM 2933 HZ1 LYS A 315 42.191 65.080 7.609 1.00 0.00 0.275 HD ATOM 2934 HZ2 LYS A 315 43.389 63.878 7.642 1.00 0.00 0.275 HD ATOM 2935 HZ3 LYS A 315 43.801 65.255 7.098 1.00 0.00 0.275 HD ATOM 2936 N LYS A 316 49.231 64.651 13.044 1.00 42.11 -0.338 N ATOM 2937 HN LYS A 316 49.186 65.606 12.689 1.00 0.00 0.164 HD ATOM 2938 CA LYS A 316 50.534 64.086 13.395 1.00 42.10 0.159 C ATOM 2939 C LYS A 316 50.590 63.661 14.871 1.00 37.58 0.251 C ATOM 2940 O LYS A 316 51.086 62.570 15.167 1.00 37.52 -0.271 OA ATOM 2941 CB LYS A 316 51.612 65.129 13.088 1.00 45.49 0.032 C ATOM 2942 CG LYS A 316 51.971 65.272 11.599 1.00 50.35 0.004 C ATOM 2943 CD LYS A 316 52.750 66.551 11.190 1.00 53.38 0.032 C ATOM 2944 CE LYS A 316 53.905 67.022 12.118 1.00 55.86 0.206 C ATOM 2945 NZ LYS A 316 54.904 65.974 12.508 1.00 54.89 -0.064 N ATOM 2946 HZ1 LYS A 316 55.662 66.283 13.117 1.00 0.00 0.275 HD ATOM 2947 HZ2 LYS A 316 55.289 65.535 11.672 1.00 0.00 0.275 HD ATOM 2948 HZ3 LYS A 316 54.424 65.178 12.929 1.00 0.00 0.275 HD ATOM 2949 N SER A 317 50.034 64.472 15.777 1.00 34.27 -0.336 N ATOM 2950 HN SER A 317 49.651 65.361 15.456 1.00 0.00 0.164 HD ATOM 2951 CA SER A 317 49.943 64.156 17.208 1.00 33.64 0.189 C ATOM 2952 C SER A 317 49.010 62.976 17.406 1.00 29.70 0.254 C ATOM 2953 O SER A 317 49.348 62.076 18.178 1.00 30.46 -0.270 OA ATOM 2954 CB SER A 317 49.370 65.306 18.058 1.00 33.69 0.169 C ATOM 2955 OG SER A 317 50.214 66.437 18.187 1.00 38.15 -0.380 OA ATOM 2956 HG SER A 317 49.861 67.146 18.711 1.00 0.00 0.211 HD ATOM 2957 N PHE A 318 47.885 62.934 16.706 1.00 27.34 -0.337 N ATOM 2958 HN PHE A 318 47.663 63.691 16.060 1.00 0.00 0.164 HD ATOM 2959 CA PHE A 318 46.959 61.812 16.852 1.00 27.81 0.164 C ATOM 2960 C PHE A 318 47.592 60.522 16.346 1.00 24.69 0.251 C ATOM 2961 O PHE A 318 47.400 59.479 16.970 1.00 25.61 -0.271 OA ATOM 2962 CB PHE A 318 45.640 62.017 16.083 1.00 25.37 0.058 C ATOM 2963 CG PHE A 318 44.589 61.063 16.610 1.00 27.96 -0.020 A ATOM 2964 CD1 PHE A 318 44.204 61.122 17.970 1.00 26.96 -0.004 A ATOM 2965 CD2 PHE A 318 44.072 60.028 15.805 1.00 26.25 -0.004 A ATOM 2966 CE1 PHE A 318 43.338 60.171 18.492 1.00 29.60 0.000 A ATOM 2967 CE2 PHE A 318 43.202 59.083 16.330 1.00 27.40 0.000 A ATOM 2968 CZ PHE A 318 42.842 59.157 17.669 1.00 30.52 0.000 A ATOM 2969 N LEU A 319 48.384 60.618 15.288 1.00 23.89 -0.338 N ATOM 2970 HN LEU A 319 48.492 61.533 14.850 1.00 0.00 0.164 HD ATOM 2971 CA LEU A 319 49.104 59.499 14.719 1.00 24.50 0.159 C ATOM 2972 C LEU A 319 50.052 58.963 15.791 1.00 25.19 0.251 C ATOM 2973 O LEU A 319 50.161 57.741 15.949 1.00 22.39 -0.271 OA ATOM 2974 CB LEU A 319 49.856 59.981 13.502 1.00 23.49 0.032 C ATOM 2975 CG LEU A 319 50.307 58.949 12.480 1.00 25.41 0.002 C ATOM 2976 CD1 LEU A 319 49.136 58.089 11.985 1.00 22.03 0.000 C ATOM 2977 CD2 LEU A 319 50.904 59.716 11.305 1.00 26.88 0.000 C ATOM 2978 N GLU A 320 50.681 59.849 16.570 1.00 29.23 -0.338 N ATOM 2979 HN GLU A 320 50.563 60.843 16.376 1.00 0.00 0.164 HD ATOM 2980 CA GLU A 320 51.536 59.445 17.695 1.00 32.34 0.160 C ATOM 2981 C GLU A 320 50.737 58.741 18.803 1.00 29.79 0.251 C ATOM 2982 O GLU A 320 51.191 57.710 19.329 1.00 29.34 -0.271 OA ATOM 2983 CB GLU A 320 52.266 60.661 18.307 1.00 33.41 0.043 C ATOM 2984 CG GLU A 320 53.786 60.547 18.274 1.00 35.40 0.100 C ATOM 2985 CD GLU A 320 54.355 59.290 18.918 1.00 38.42 0.185 C ATOM 2986 OE1 GLU A 320 54.301 59.167 20.156 1.00 42.49 -0.647 OA ATOM 2987 OE2 GLU A 320 54.864 58.420 18.183 1.00 37.79 -0.647 OA ATOM 2988 N ASP A 321 49.538 59.240 19.080 1.00 26.43 -0.337 N ATOM 2989 HN ASP A 321 49.227 60.084 18.598 1.00 0.00 0.164 HD ATOM 2990 CA ASP A 321 48.655 58.613 20.054 1.00 25.21 0.170 C ATOM 2991 C ASP A 321 48.285 57.187 19.687 1.00 25.01 0.251 C ATOM 2992 O ASP A 321 48.300 56.318 20.567 1.00 25.89 -0.271 OA ATOM 2993 CB ASP A 321 47.381 59.420 20.212 1.00 27.48 0.129 C ATOM 2994 CG ASP A 321 47.638 60.791 20.809 1.00 28.43 0.188 C ATOM 2995 OD1 ASP A 321 48.558 60.939 21.631 1.00 28.15 -0.647 OA ATOM 2996 OD2 ASP A 321 46.932 61.748 20.436 1.00 31.62 -0.647 OA ATOM 2997 N ILE A 322 48.019 56.930 18.405 1.00 24.41 -0.338 N ATOM 2998 HN ILE A 322 48.056 57.696 17.732 1.00 0.00 0.164 HD ATOM 2999 CA ILE A 322 47.677 55.591 17.930 1.00 18.83 0.159 C ATOM 3000 C ILE A 322 48.895 54.681 18.102 1.00 20.46 0.251 C ATOM 3001 O ILE A 322 48.748 53.542 18.555 1.00 19.58 -0.271 OA ATOM 3002 CB ILE A 322 47.234 55.648 16.435 1.00 18.71 0.029 C ATOM 3003 CG1 ILE A 322 45.995 56.536 16.274 1.00 14.92 0.002 C ATOM 3004 CG2 ILE A 322 46.861 54.259 15.936 1.00 15.95 0.002 C ATOM 3005 CD1 ILE A 322 45.634 56.767 14.788 1.00 15.91 0.000 C ATOM 3006 N ARG A 323 50.096 55.182 17.850 1.00 21.80 -0.338 N ATOM 3007 HN ARG A 323 50.173 56.153 17.546 1.00 0.00 0.164 HD ATOM 3008 CA ARG A 323 51.323 54.380 17.995 1.00 23.75 0.159 C ATOM 3009 C ARG A 323 51.473 53.885 19.443 1.00 24.09 0.251 C ATOM 3010 O ARG A 323 51.651 52.687 19.682 1.00 24.52 -0.271 OA ATOM 3011 CB ARG A 323 52.539 55.229 17.608 1.00 22.11 0.034 C ATOM 3012 CG ARG A 323 53.760 54.402 17.302 1.00 26.25 0.027 C ATOM 3013 CD ARG A 323 55.058 55.202 17.319 1.00 30.51 0.116 C ATOM 3014 NE ARG A 323 55.471 55.537 18.685 1.00 35.24 -0.212 N ATOM 3015 HE ARG A 323 55.232 56.469 19.025 1.00 0.00 0.178 HD ATOM 3016 CZ ARG A 323 56.129 54.740 19.524 1.00 36.73 0.666 C ATOM 3017 NH1 ARG A 323 56.524 53.515 19.180 1.00 34.52 -0.235 N ATOM 3018 1HH1 ARG A 323 57.028 52.904 19.823 1.00 0.00 0.174 HD ATOM 3019 2HH1 ARG A 323 56.303 53.165 18.248 1.00 0.00 0.174 HD ATOM 3020 NH2 ARG A 323 56.417 55.197 20.740 1.00 41.64 -0.235 N ATOM 3021 1HH2 ARG A 323 56.921 54.586 21.383 1.00 0.00 0.174 HD ATOM 3022 2HH2 ARG A 323 56.115 56.135 21.003 1.00 0.00 0.174 HD ATOM 3023 N LYS A 324 51.352 54.805 20.404 1.00 26.33 -0.338 N ATOM 3024 HN LYS A 324 51.164 55.770 20.133 1.00 0.00 0.164 HD ATOM 3025 CA LYS A 324 51.477 54.490 21.830 1.00 27.53 0.159 C ATOM 3026 C LYS A 324 50.304 53.684 22.391 1.00 24.46 0.251 C ATOM 3027 O LYS A 324 50.504 52.849 23.282 1.00 22.25 -0.271 OA ATOM 3028 CB LYS A 324 51.629 55.775 22.643 1.00 28.18 0.032 C ATOM 3029 CG LYS A 324 52.949 56.459 22.472 1.00 31.08 0.004 C ATOM 3030 CD LYS A 324 53.011 57.617 23.440 1.00 35.91 0.032 C ATOM 3031 CE LYS A 324 54.389 58.269 23.401 1.00 40.34 0.206 C ATOM 3032 NZ LYS A 324 54.489 59.425 24.336 1.00 44.36 -0.064 N ATOM 3033 HZ1 LYS A 324 55.411 59.861 24.310 1.00 0.00 0.275 HD ATOM 3034 HZ2 LYS A 324 54.235 59.155 25.286 1.00 0.00 0.275 HD ATOM 3035 HZ3 LYS A 324 53.752 60.108 24.160 1.00 0.00 0.275 HD ATOM 3036 N ALA A 325 49.107 53.900 21.868 1.00 20.18 -0.338 N ATOM 3037 HN ALA A 325 48.990 54.636 21.172 1.00 0.00 0.164 HD ATOM 3038 CA ALA A 325 47.957 53.107 22.268 1.00 20.97 0.159 C ATOM 3039 C ALA A 325 48.210 51.656 21.872 1.00 21.27 0.251 C ATOM 3040 O ALA A 325 48.042 50.764 22.697 1.00 27.33 -0.271 OA ATOM 3041 CB ALA A 325 46.726 53.620 21.568 1.00 23.32 0.034 C ATOM 3042 N LEU A 326 48.717 51.444 20.662 1.00 18.42 -0.338 N ATOM 3043 HN LEU A 326 48.908 52.255 20.074 1.00 0.00 0.164 HD ATOM 3044 CA LEU A 326 49.015 50.131 20.128 1.00 18.13 0.159 C ATOM 3045 C LEU A 326 50.092 49.445 20.956 1.00 19.38 0.251 C ATOM 3046 O LEU A 326 49.870 48.309 21.403 1.00 18.76 -0.271 OA ATOM 3047 CB LEU A 326 49.427 50.316 18.665 1.00 15.84 0.032 C ATOM 3048 CG LEU A 326 49.983 49.151 17.861 1.00 20.76 0.002 C ATOM 3049 CD1 LEU A 326 49.079 47.942 17.893 1.00 16.61 0.000 C ATOM 3050 CD2 LEU A 326 50.182 49.668 16.455 1.00 18.98 0.000 C ATOM 3051 N TYR A 327 51.214 50.123 21.186 1.00 19.50 -0.337 N ATOM 3052 HN TYR A 327 51.327 51.053 20.782 1.00 0.00 0.164 HD ATOM 3053 CA TYR A 327 52.287 49.564 22.004 1.00 20.04 0.164 C ATOM 3054 C TYR A 327 51.782 49.247 23.431 1.00 21.10 0.251 C ATOM 3055 O TYR A 327 51.987 48.111 23.875 1.00 22.93 -0.271 OA ATOM 3056 CB TYR A 327 53.439 50.580 21.983 1.00 21.24 0.058 C ATOM 3057 CG TYR A 327 54.705 50.279 22.791 1.00 21.62 -0.020 A ATOM 3058 CD1 TYR A 327 55.359 49.022 22.761 1.00 20.87 -0.002 A ATOM 3059 CD2 TYR A 327 55.252 51.302 23.604 1.00 21.68 -0.002 A ATOM 3060 CE1 TYR A 327 56.515 48.803 23.524 1.00 22.95 0.024 A ATOM 3061 CE2 TYR A 327 56.395 51.098 24.369 1.00 23.08 0.024 A ATOM 3062 CZ TYR A 327 57.022 49.850 24.322 1.00 26.27 0.089 A ATOM 3063 OH TYR A 327 58.158 49.651 25.081 1.00 30.77 -0.359 OA ATOM 3064 HH TYR A 327 58.499 50.356 25.618 1.00 0.00 0.217 HD ATOM 3065 N ALA A 328 51.064 50.137 24.122 1.00 17.52 -0.338 N ATOM 3066 HN ALA A 328 50.877 51.048 23.702 1.00 0.00 0.164 HD ATOM 3067 CA ALA A 328 50.536 49.858 25.454 1.00 16.28 0.159 C ATOM 3068 C ALA A 328 49.645 48.613 25.495 1.00 16.99 0.251 C ATOM 3069 O ALA A 328 49.812 47.741 26.377 1.00 19.75 -0.271 OA ATOM 3070 CB ALA A 328 49.760 51.061 25.924 1.00 12.92 0.034 C ATOM 3071 N SER A 329 48.731 48.511 24.523 1.00 13.78 -0.336 N ATOM 3072 HN SER A 329 48.669 49.266 23.840 1.00 0.00 0.164 HD ATOM 3073 CA SER A 329 47.808 47.369 24.384 1.00 12.36 0.189 C ATOM 3074 C SER A 329 48.556 46.081 24.064 1.00 13.50 0.253 C ATOM 3075 O SER A 329 48.164 45.006 24.524 1.00 19.85 -0.270 OA ATOM 3076 CB SER A 329 46.800 47.635 23.268 1.00 9.50 0.169 C ATOM 3077 OG SER A 329 45.983 48.770 23.541 1.00 15.48 -0.380 OA ATOM 3078 HG SER A 329 45.356 48.935 22.847 1.00 0.00 0.211 HD ATOM 3079 N LYS A 330 49.649 46.176 23.315 1.00 13.20 -0.337 N ATOM 3080 HN LYS A 330 49.916 47.092 22.955 1.00 0.00 0.164 HD ATOM 3081 CA LYS A 330 50.481 45.032 22.986 1.00 12.78 0.159 C ATOM 3082 C LYS A 330 51.070 44.451 24.279 1.00 14.80 0.251 C ATOM 3083 O LYS A 330 51.089 43.226 24.464 1.00 13.43 -0.271 OA ATOM 3084 CB LYS A 330 51.584 45.511 22.046 1.00 14.37 0.032 C ATOM 3085 CG LYS A 330 52.334 44.348 21.468 1.00 17.32 0.004 C ATOM 3086 CD LYS A 330 53.461 44.728 20.554 1.00 14.95 0.032 C ATOM 3087 CE LYS A 330 53.923 43.466 19.845 1.00 8.58 0.206 C ATOM 3088 NZ LYS A 330 54.889 43.802 18.766 1.00 18.36 -0.064 N ATOM 3089 HZ1 LYS A 330 55.199 42.955 18.290 1.00 0.00 0.275 HD ATOM 3090 HZ2 LYS A 330 55.675 44.350 19.117 1.00 0.00 0.275 HD ATOM 3091 HZ3 LYS A 330 54.507 44.486 18.113 1.00 0.00 0.275 HD ATOM 3092 N ILE A 331 51.519 45.354 25.171 1.00 12.72 -0.338 N ATOM 3093 HN ILE A 331 51.418 46.343 24.942 1.00 0.00 0.164 HD ATOM 3094 CA ILE A 331 52.141 45.007 26.444 1.00 11.70 0.159 C ATOM 3095 C ILE A 331 51.158 44.196 27.267 1.00 15.81 0.251 C ATOM 3096 O ILE A 331 51.565 43.131 27.745 1.00 18.27 -0.271 OA ATOM 3097 CB ILE A 331 52.584 46.304 27.217 1.00 16.12 0.029 C ATOM 3098 CG1 ILE A 331 53.802 46.876 26.448 1.00 15.32 0.002 C ATOM 3099 CG2 ILE A 331 52.899 46.034 28.701 1.00 14.66 0.002 C ATOM 3100 CD1 ILE A 331 54.369 48.171 26.961 1.00 10.71 0.000 C ATOM 3101 N ILE A 332 49.887 44.613 27.372 1.00 19.19 -0.338 N ATOM 3102 HN ILE A 332 49.618 45.487 26.919 1.00 0.00 0.164 HD ATOM 3103 CA ILE A 332 48.869 43.860 28.113 1.00 15.00 0.159 C ATOM 3104 C ILE A 332 48.620 42.481 27.484 1.00 17.43 0.251 C ATOM 3105 O ILE A 332 48.582 41.496 28.231 1.00 20.08 -0.271 OA ATOM 3106 CB ILE A 332 47.549 44.716 28.193 1.00 17.35 0.029 C ATOM 3107 CG1 ILE A 332 47.618 45.711 29.367 1.00 21.81 0.002 C ATOM 3108 CG2 ILE A 332 46.351 43.867 28.593 1.00 15.21 0.002 C ATOM 3109 CD1 ILE A 332 48.667 46.783 29.426 1.00 23.48 0.000 C ATOM 3110 N SER A 333 48.540 42.335 26.164 1.00 19.70 -0.336 N ATOM 3111 HN SER A 333 48.645 43.162 25.576 1.00 0.00 0.164 HD ATOM 3112 CA SER A 333 48.307 41.036 25.513 1.00 18.16 0.189 C ATOM 3113 C SER A 333 49.381 40.031 25.902 1.00 19.64 0.254 C ATOM 3114 O SER A 333 49.095 38.907 26.321 1.00 23.84 -0.270 OA ATOM 3115 CB SER A 333 48.305 41.212 23.990 1.00 17.70 0.169 C ATOM 3116 OG SER A 333 47.950 40.020 23.322 1.00 13.89 -0.380 OA ATOM 3117 HG SER A 333 47.949 40.129 22.378 1.00 0.00 0.211 HD ATOM 3118 N TYR A 334 50.624 40.477 25.800 1.00 22.67 -0.337 N ATOM 3119 HN TYR A 334 50.771 41.438 25.492 1.00 0.00 0.164 HD ATOM 3120 CA TYR A 334 51.788 39.663 26.105 1.00 19.59 0.164 C ATOM 3121 C TYR A 334 51.824 39.301 27.584 1.00 21.02 0.251 C ATOM 3122 O TYR A 334 52.117 38.151 27.903 1.00 23.70 -0.271 OA ATOM 3123 CB TYR A 334 53.004 40.458 25.659 1.00 21.42 0.058 C ATOM 3124 CG TYR A 334 53.248 40.283 24.175 1.00 18.92 -0.020 A ATOM 3125 CD1 TYR A 334 52.470 40.888 23.175 1.00 17.55 -0.002 A ATOM 3126 CD2 TYR A 334 54.243 39.389 23.785 1.00 21.65 -0.002 A ATOM 3127 CE1 TYR A 334 52.683 40.586 21.828 1.00 21.08 0.024 A ATOM 3128 CE2 TYR A 334 54.469 39.084 22.456 1.00 21.97 0.024 A ATOM 3129 CZ TYR A 334 53.691 39.680 21.470 1.00 20.89 0.089 A ATOM 3130 OH TYR A 334 53.924 39.312 20.154 1.00 16.32 -0.359 OA ATOM 3131 HH TYR A 334 54.607 38.698 19.911 1.00 0.00 0.217 HD ATOM 3132 N ALA A 335 51.477 40.217 28.490 1.00 21.10 -0.338 N ATOM 3133 HN ALA A 335 51.263 41.159 28.163 1.00 0.00 0.164 HD ATOM 3134 CA ALA A 335 51.386 39.948 29.927 1.00 18.21 0.159 C ATOM 3135 C ALA A 335 50.350 38.839 30.193 1.00 20.51 0.251 C ATOM 3136 O ALA A 335 50.656 37.889 30.937 1.00 20.80 -0.271 OA ATOM 3137 CB ALA A 335 51.003 41.243 30.628 1.00 17.34 0.034 C ATOM 3138 N GLN A 336 49.178 38.933 29.532 1.00 18.02 -0.338 N ATOM 3139 HN GLN A 336 49.039 39.746 28.932 1.00 0.00 0.164 HD ATOM 3140 CA GLN A 336 48.091 37.957 29.610 1.00 13.74 0.160 C ATOM 3141 C GLN A 336 48.489 36.605 29.068 1.00 14.97 0.251 C ATOM 3142 O GLN A 336 48.190 35.612 29.735 1.00 15.12 -0.271 OA ATOM 3143 CB GLN A 336 46.848 38.401 28.836 1.00 13.37 0.042 C ATOM 3144 CG GLN A 336 46.192 39.615 29.474 1.00 18.43 0.090 C ATOM 3145 CD GLN A 336 44.895 40.059 28.837 1.00 18.31 0.227 C ATOM 3146 OE1 GLN A 336 44.699 39.969 27.624 1.00 20.64 -0.273 OA ATOM 3147 NE2 GLN A 336 43.934 40.453 29.649 1.00 19.83 -0.369 N ATOM 3148 1HE2 GLN A 336 43.059 40.753 29.219 1.00 0.00 0.159 HD ATOM 3149 2HE2 GLN A 336 44.096 40.528 30.653 1.00 0.00 0.159 HD ATOM 3150 N GLY A 337 49.184 36.558 27.926 1.00 15.41 -0.336 N ATOM 3151 HN GLY A 337 49.377 37.431 27.435 1.00 0.00 0.164 HD ATOM 3152 CA GLY A 337 49.678 35.308 27.353 1.00 13.84 0.189 C ATOM 3153 C GLY A 337 50.685 34.636 28.274 1.00 19.61 0.253 C ATOM 3154 O GLY A 337 50.657 33.415 28.510 1.00 24.31 -0.270 OA ATOM 3155 N PHE A 338 51.574 35.434 28.851 1.00 17.43 -0.337 N ATOM 3156 HN PHE A 338 51.591 36.426 28.616 1.00 0.00 0.164 HD ATOM 3157 CA PHE A 338 52.524 34.906 29.815 1.00 18.79 0.164 C ATOM 3158 C PHE A 338 51.835 34.546 31.133 1.00 17.23 0.251 C ATOM 3159 O PHE A 338 52.328 33.684 31.851 1.00 16.71 -0.271 OA ATOM 3160 CB PHE A 338 53.664 35.918 30.039 1.00 17.29 0.058 C ATOM 3161 CG PHE A 338 54.766 35.648 29.054 1.00 18.88 -0.020 A ATOM 3162 CD1 PHE A 338 55.778 34.726 29.351 1.00 18.79 -0.004 A ATOM 3163 CD2 PHE A 338 54.796 36.290 27.811 1.00 18.07 -0.004 A ATOM 3164 CE1 PHE A 338 56.796 34.443 28.439 1.00 17.76 0.000 A ATOM 3165 CE2 PHE A 338 55.808 36.020 26.889 1.00 18.99 0.000 A ATOM 3166 CZ PHE A 338 56.810 35.091 27.206 1.00 18.15 0.000 A ATOM 3167 N MET A 339 50.711 35.105 31.541 1.00 18.74 -0.337 N ATOM 3168 HN MET A 339 50.361 35.917 31.033 1.00 0.00 0.164 HD ATOM 3169 CA MET A 339 49.941 34.616 32.689 1.00 20.87 0.160 C ATOM 3170 C MET A 339 49.396 33.205 32.397 1.00 21.99 0.251 C ATOM 3171 O MET A 339 49.473 32.335 33.279 1.00 19.97 -0.271 OA ATOM 3172 CB MET A 339 48.759 35.520 32.988 1.00 22.38 0.043 C ATOM 3173 CG MET A 339 49.156 36.916 33.395 1.00 22.86 0.060 C ATOM 3174 SD MET A 339 47.677 37.892 33.712 1.00 22.25 -0.139 SA ATOM 3175 CE MET A 339 47.180 37.138 35.256 1.00 16.06 0.069 C ATOM 3176 N LEU A 340 48.919 32.950 31.155 1.00 21.97 -0.338 N ATOM 3177 HN LEU A 340 48.921 33.708 30.472 1.00 0.00 0.164 HD ATOM 3178 CA LEU A 340 48.397 31.635 30.738 1.00 20.25 0.159 C ATOM 3179 C LEU A 340 49.496 30.588 30.844 1.00 21.18 0.251 C ATOM 3180 O LEU A 340 49.277 29.536 31.438 1.00 26.14 -0.271 OA ATOM 3181 CB LEU A 340 47.904 31.594 29.279 1.00 17.62 0.032 C ATOM 3182 CG LEU A 340 46.556 30.885 28.915 1.00 20.24 0.002 C ATOM 3183 CD1 LEU A 340 46.632 30.559 27.436 1.00 16.81 0.000 C ATOM 3184 CD2 LEU A 340 46.315 29.556 29.616 1.00 13.44 0.000 C ATOM 3185 N LEU A 341 50.683 30.828 30.312 1.00 25.21 -0.338 N ATOM 3186 HN LEU A 341 50.826 31.695 29.795 1.00 0.00 0.164 HD ATOM 3187 CA LEU A 341 51.793 29.891 30.442 1.00 25.45 0.159 C ATOM 3188 C LEU A 341 52.082 29.582 31.913 1.00 28.42 0.251 C ATOM 3189 O LEU A 341 52.165 28.399 32.271 1.00 30.14 -0.271 OA ATOM 3190 CB LEU A 341 53.012 30.514 29.713 1.00 21.92 0.032 C ATOM 3191 CG LEU A 341 53.350 30.120 28.243 1.00 20.99 0.002 C ATOM 3192 CD1 LEU A 341 52.150 29.501 27.543 1.00 21.61 0.000 C ATOM 3193 CD2 LEU A 341 53.859 31.360 27.510 1.00 17.86 0.000 C ATOM 3194 N ARG A 342 52.102 30.609 32.777 1.00 28.78 -0.338 N ATOM 3195 HN ARG A 342 51.912 31.545 32.420 1.00 0.00 0.164 HD ATOM 3196 CA ARG A 342 52.384 30.453 34.214 1.00 32.08 0.159 C ATOM 3197 C ARG A 342 51.375 29.497 34.857 1.00 29.55 0.251 C ATOM 3198 O ARG A 342 51.732 28.587 35.611 1.00 31.06 -0.271 OA ATOM 3199 CB ARG A 342 52.338 31.837 34.903 1.00 33.83 0.034 C ATOM 3200 CG ARG A 342 53.115 31.910 36.210 1.00 42.45 0.027 C ATOM 3201 CD ARG A 342 53.346 33.314 36.792 1.00 47.18 0.116 C ATOM 3202 NE ARG A 342 54.179 33.254 38.008 1.00 56.34 -0.212 N ATOM 3203 HE ARG A 342 53.680 33.211 38.896 1.00 0.00 0.178 HD ATOM 3204 CZ ARG A 342 55.527 33.249 38.078 1.00 59.15 0.666 C ATOM 3205 NH1 ARG A 342 56.317 33.310 36.998 1.00 57.48 -0.235 N ATOM 3206 1HH1 ARG A 342 57.336 33.306 37.051 1.00 0.00 0.174 HD ATOM 3207 2HH1 ARG A 342 55.874 33.388 36.082 1.00 0.00 0.174 HD ATOM 3208 NH2 ARG A 342 56.107 33.147 39.277 1.00 58.94 -0.235 N ATOM 3209 1HH2 ARG A 342 57.126 33.143 39.330 1.00 0.00 0.174 HD ATOM 3210 2HH2 ARG A 342 55.505 33.101 40.099 1.00 0.00 0.174 HD ATOM 3211 N GLN A 343 50.112 29.677 34.518 1.00 30.05 -0.338 N ATOM 3212 HN GLN A 343 49.871 30.448 33.895 1.00 0.00 0.164 HD ATOM 3213 CA GLN A 343 49.058 28.809 35.007 1.00 32.85 0.160 C ATOM 3214 C GLN A 343 49.128 27.396 34.430 1.00 29.81 0.251 C ATOM 3215 O GLN A 343 48.927 26.452 35.197 1.00 32.16 -0.271 OA ATOM 3216 CB GLN A 343 47.679 29.414 34.697 1.00 36.37 0.042 C ATOM 3217 CG GLN A 343 47.134 30.382 35.736 1.00 40.96 0.090 C ATOM 3218 CD GLN A 343 46.818 29.707 37.059 1.00 41.94 0.227 C ATOM 3219 OE1 GLN A 343 47.396 30.046 38.099 1.00 45.16 -0.273 OA ATOM 3220 NE2 GLN A 343 45.905 28.749 37.036 1.00 40.73 -0.369 N ATOM 3221 1HE2 GLN A 343 45.693 28.296 37.925 1.00 0.00 0.159 HD ATOM 3222 2HE2 GLN A 343 45.428 28.470 36.179 1.00 0.00 0.159 HD ATOM 3223 N ALA A 344 49.421 27.174 33.159 1.00 25.24 -0.338 N ATOM 3224 HN ALA A 344 49.597 27.965 32.540 1.00 0.00 0.164 HD ATOM 3225 CA ALA A 344 49.497 25.814 32.626 1.00 21.84 0.159 C ATOM 3226 C ALA A 344 50.659 25.058 33.259 1.00 20.81 0.251 C ATOM 3227 O ALA A 344 50.539 23.860 33.529 1.00 22.42 -0.271 OA ATOM 3228 CB ALA A 344 49.674 25.876 31.133 1.00 21.76 0.034 C ATOM 3229 N ALA A 345 51.752 25.757 33.544 1.00 20.14 -0.338 N ATOM 3230 HN ALA A 345 51.796 26.737 33.264 1.00 0.00 0.164 HD ATOM 3231 CA ALA A 345 52.889 25.175 34.241 1.00 21.93 0.159 C ATOM 3232 C ALA A 345 52.383 24.681 35.598 1.00 24.03 0.251 C ATOM 3233 O ALA A 345 52.621 23.510 35.890 1.00 24.64 -0.271 OA ATOM 3234 CB ALA A 345 53.959 26.234 34.407 1.00 19.41 0.034 C ATOM 3235 N THR A 346 51.606 25.475 36.343 1.00 21.79 -0.336 N ATOM 3236 HN THR A 346 51.391 26.410 35.996 1.00 0.00 0.164 HD ATOM 3237 CA THR A 346 51.051 25.066 37.629 1.00 27.81 0.186 C ATOM 3238 C THR A 346 50.074 23.901 37.468 1.00 29.96 0.253 C ATOM 3239 O THR A 346 50.134 22.945 38.234 1.00 34.72 -0.270 OA ATOM 3240 CB THR A 346 50.331 26.271 38.314 1.00 32.40 0.140 C ATOM 3241 OG1 THR A 346 51.239 27.393 38.386 1.00 37.76 -0.382 OA ATOM 3242 HG1 THR A 346 50.801 28.126 38.803 1.00 0.00 0.210 HD ATOM 3243 CG2 THR A 346 49.929 25.943 39.746 1.00 34.22 0.034 C ATOM 3244 N GLU A 347 49.224 23.912 36.453 1.00 33.28 -0.337 N ATOM 3245 HN GLU A 347 49.253 24.692 35.797 1.00 0.00 0.164 HD ATOM 3246 CA GLU A 347 48.247 22.848 36.238 1.00 33.38 0.160 C ATOM 3247 C GLU A 347 48.797 21.490 35.835 1.00 32.10 0.251 C ATOM 3248 O GLU A 347 48.222 20.462 36.202 1.00 33.44 -0.271 OA ATOM 3249 CB GLU A 347 47.217 23.226 35.162 1.00 38.18 0.043 C ATOM 3250 CG GLU A 347 46.184 24.275 35.546 1.00 45.99 0.100 C ATOM 3251 CD GLU A 347 45.346 23.951 36.780 1.00 51.25 0.185 C ATOM 3252 OE1 GLU A 347 44.838 22.809 36.888 1.00 52.92 -0.647 OA ATOM 3253 OE2 GLU A 347 45.188 24.853 37.640 1.00 52.95 -0.647 OA ATOM 3254 N PHE A 348 49.847 21.491 35.038 1.00 31.13 -0.337 N ATOM 3255 HN PHE A 348 50.287 22.375 34.784 1.00 0.00 0.164 HD ATOM 3256 CA PHE A 348 50.385 20.242 34.517 1.00 29.41 0.164 C ATOM 3257 C PHE A 348 51.778 19.976 35.054 1.00 30.64 0.251 C ATOM 3258 O PHE A 348 52.428 19.038 34.601 1.00 34.51 -0.271 OA ATOM 3259 CB PHE A 348 50.413 20.300 32.978 1.00 28.26 0.058 C ATOM 3260 CG PHE A 348 49.124 20.651 32.279 1.00 28.28 -0.020 A ATOM 3261 CD1 PHE A 348 47.968 19.875 32.439 1.00 30.38 -0.004 A ATOM 3262 CD2 PHE A 348 49.053 21.790 31.469 1.00 28.92 -0.004 A ATOM 3263 CE1 PHE A 348 46.774 20.224 31.799 1.00 29.92 0.000 A ATOM 3264 CE2 PHE A 348 47.862 22.143 30.827 1.00 32.21 0.000 A ATOM 3265 CZ PHE A 348 46.721 21.359 30.997 1.00 30.10 0.000 A ATOM 3266 N GLY A 349 52.279 20.782 35.991 1.00 29.85 -0.336 N ATOM 3267 HN GLY A 349 51.731 21.589 36.290 1.00 0.00 0.164 HD ATOM 3268 CA GLY A 349 53.579 20.551 36.602 1.00 26.50 0.189 C ATOM 3269 C GLY A 349 54.742 20.632 35.632 1.00 30.36 0.253 C ATOM 3270 O GLY A 349 55.630 19.775 35.624 1.00 33.25 -0.270 OA ATOM 3271 N TRP A 350 54.760 21.664 34.799 1.00 30.42 -0.337 N ATOM 3272 HN TRP A 350 53.985 22.327 34.818 1.00 0.00 0.164 HD ATOM 3273 CA TRP A 350 55.852 21.881 33.857 1.00 25.35 0.164 C ATOM 3274 C TRP A 350 56.762 22.885 34.495 1.00 27.75 0.251 C ATOM 3275 O TRP A 350 56.272 23.778 35.183 1.00 32.31 -0.271 OA ATOM 3276 CB TRP A 350 55.390 22.485 32.543 1.00 21.24 0.060 C ATOM 3277 CG TRP A 350 54.464 21.584 31.816 1.00 20.67 -0.001 A ATOM 3278 CD1 TRP A 350 54.453 20.211 31.839 1.00 22.80 0.068 A ATOM 3279 CD2 TRP A 350 53.473 21.993 30.874 1.00 21.29 0.013 A ATOM 3280 NE1 TRP A 350 53.513 19.744 30.959 1.00 21.27 -0.352 N ATOM 3281 HE1 TRP A 350 53.305 18.760 30.790 1.00 0.00 0.166 HD ATOM 3282 CE2 TRP A 350 52.893 20.799 30.340 1.00 21.83 0.056 A ATOM 3283 CE3 TRP A 350 53.029 23.260 30.421 1.00 21.10 0.001 C ATOM 3284 CZ2 TRP A 350 51.876 20.862 29.364 1.00 23.83 0.017 A ATOM 3285 CZ3 TRP A 350 52.024 23.313 29.463 1.00 18.47 0.000 A ATOM 3286 CH2 TRP A 350 51.470 22.123 28.944 1.00 22.55 0.002 A ATOM 3287 N THR A 351 58.057 22.759 34.282 1.00 29.18 -0.336 N ATOM 3288 HN THR A 351 58.426 21.939 33.800 1.00 0.00 0.164 HD ATOM 3289 CA THR A 351 58.948 23.805 34.745 1.00 29.92 0.186 C ATOM 3290 C THR A 351 59.286 24.510 33.431 1.00 28.67 0.253 C ATOM 3291 O THR A 351 59.923 23.929 32.553 1.00 30.89 -0.270 OA ATOM 3292 CB THR A 351 60.182 23.180 35.420 1.00 33.13 0.140 C ATOM 3293 OG1 THR A 351 59.770 22.019 36.166 1.00 37.12 -0.382 OA ATOM 3294 HG1 THR A 351 60.532 21.633 36.583 1.00 0.00 0.210 HD ATOM 3295 CG2 THR A 351 60.810 24.165 36.414 1.00 31.68 0.034 C ATOM 3296 N LEU A 352 58.758 25.702 33.257 1.00 24.76 -0.337 N ATOM 3297 HN LEU A 352 58.197 26.110 34.005 1.00 0.00 0.164 HD ATOM 3298 CA LEU A 352 58.952 26.455 32.028 1.00 23.67 0.159 C ATOM 3299 C LEU A 352 59.951 27.565 32.283 1.00 24.68 0.251 C ATOM 3300 O LEU A 352 60.072 28.095 33.393 1.00 26.25 -0.271 OA ATOM 3301 CB LEU A 352 57.628 27.074 31.532 1.00 22.74 0.032 C ATOM 3302 CG LEU A 352 56.446 26.140 31.207 1.00 24.35 0.002 C ATOM 3303 CD1 LEU A 352 55.336 26.945 30.552 1.00 20.35 0.000 C ATOM 3304 CD2 LEU A 352 56.890 25.036 30.253 1.00 21.74 0.000 C ATOM 3305 N ASN A 353 60.665 27.916 31.235 1.00 24.87 -0.337 N ATOM 3306 HN ASN A 353 60.537 27.416 30.355 1.00 0.00 0.164 HD ATOM 3307 CA ASN A 353 61.628 28.994 31.301 1.00 24.17 0.169 C ATOM 3308 C ASN A 353 61.094 30.035 30.348 1.00 20.10 0.251 C ATOM 3309 O ASN A 353 61.260 29.998 29.137 1.00 19.28 -0.271 OA ATOM 3310 CB ASN A 353 63.005 28.510 30.865 1.00 27.11 0.119 C ATOM 3311 CG ASN A 353 64.083 29.576 31.008 1.00 29.67 0.230 C ATOM 3312 OD1 ASN A 353 63.890 30.778 30.782 1.00 27.36 -0.273 OA ATOM 3313 ND2 ASN A 353 65.267 29.104 31.344 1.00 33.86 -0.369 N ATOM 3314 1HD2 ASN A 353 65.426 28.114 31.530 1.00 0.00 0.159 HD ATOM 3315 2HD2 ASN A 353 65.989 29.818 31.440 1.00 0.00 0.159 HD ATOM 3316 N TYR A 354 60.478 31.014 30.949 1.00 21.13 -0.337 N ATOM 3317 HN TYR A 354 60.482 31.051 31.968 1.00 0.00 0.164 HD ATOM 3318 CA TYR A 354 59.788 32.050 30.211 1.00 21.98 0.164 C ATOM 3319 C TYR A 354 60.728 32.874 29.341 1.00 24.12 0.251 C ATOM 3320 O TYR A 354 60.386 33.168 28.194 1.00 24.68 -0.271 OA ATOM 3321 CB TYR A 354 59.027 32.881 31.242 1.00 21.12 0.058 C ATOM 3322 CG TYR A 354 58.030 32.043 32.045 1.00 22.66 -0.020 A ATOM 3323 CD1 TYR A 354 56.980 31.325 31.427 1.00 24.95 -0.002 A ATOM 3324 CD2 TYR A 354 58.186 31.892 33.428 1.00 22.99 -0.002 A ATOM 3325 CE1 TYR A 354 56.127 30.491 32.166 1.00 26.56 0.024 A ATOM 3326 CE2 TYR A 354 57.352 31.062 34.173 1.00 22.93 0.024 A ATOM 3327 CZ TYR A 354 56.327 30.364 33.540 1.00 24.26 0.089 A ATOM 3328 OH TYR A 354 55.536 29.501 34.266 1.00 28.95 -0.359 OA ATOM 3329 HH TYR A 354 55.672 29.414 35.202 1.00 0.00 0.217 HD ATOM 3330 N GLY A 355 61.935 33.150 29.829 1.00 24.14 -0.336 N ATOM 3331 HN GLY A 355 62.169 32.866 30.780 1.00 0.00 0.164 HD ATOM 3332 CA GLY A 355 62.924 33.849 29.028 1.00 21.82 0.189 C ATOM 3333 C GLY A 355 63.366 32.950 27.876 1.00 25.62 0.253 C ATOM 3334 O GLY A 355 63.724 33.415 26.792 1.00 27.43 -0.270 OA ATOM 3335 N GLY A 356 63.320 31.635 28.109 1.00 27.74 -0.336 N ATOM 3336 HN GLY A 356 63.065 31.312 29.042 1.00 0.00 0.164 HD ATOM 3337 CA GLY A 356 63.619 30.645 27.087 1.00 24.47 0.189 C ATOM 3338 C GLY A 356 62.599 30.696 25.969 1.00 25.27 0.253 C ATOM 3339 O GLY A 356 62.952 30.716 24.784 1.00 23.55 -0.270 OA ATOM 3340 N ILE A 357 61.339 30.747 26.379 1.00 21.81 -0.337 N ATOM 3341 HN ILE A 357 61.157 30.690 27.381 1.00 0.00 0.164 HD ATOM 3342 CA ILE A 357 60.197 30.880 25.478 1.00 20.62 0.159 C ATOM 3343 C ILE A 357 60.252 32.215 24.739 1.00 22.24 0.251 C ATOM 3344 O ILE A 357 60.031 32.232 23.531 1.00 22.08 -0.271 OA ATOM 3345 CB ILE A 357 58.883 30.759 26.284 1.00 20.00 0.029 C ATOM 3346 CG1 ILE A 357 58.777 29.315 26.790 1.00 13.48 0.002 C ATOM 3347 CG2 ILE A 357 57.668 31.101 25.423 1.00 20.77 0.002 C ATOM 3348 CD1 ILE A 357 57.644 29.122 27.772 1.00 20.37 0.000 C ATOM 3349 N ALA A 358 60.616 33.299 25.412 1.00 21.70 -0.338 N ATOM 3350 HN ALA A 358 60.800 33.221 26.412 1.00 0.00 0.164 HD ATOM 3351 CA ALA A 358 60.760 34.592 24.769 1.00 25.05 0.159 C ATOM 3352 C ALA A 358 61.870 34.535 23.704 1.00 28.89 0.251 C ATOM 3353 O ALA A 358 61.682 34.991 22.570 1.00 27.61 -0.271 OA ATOM 3354 CB ALA A 358 61.082 35.625 25.826 1.00 26.58 0.034 C ATOM 3355 N LEU A 359 63.004 33.928 24.052 1.00 28.56 -0.338 N ATOM 3356 HN LEU A 359 63.095 33.563 25.000 1.00 0.00 0.164 HD ATOM 3357 CA LEU A 359 64.115 33.768 23.130 1.00 31.43 0.159 C ATOM 3358 C LEU A 359 63.660 32.910 21.930 1.00 33.41 0.251 C ATOM 3359 O LEU A 359 64.004 33.227 20.785 1.00 38.77 -0.271 OA ATOM 3360 CB LEU A 359 65.279 33.143 23.934 1.00 33.49 0.032 C ATOM 3361 CG LEU A 359 66.721 33.005 23.389 1.00 32.79 0.002 C ATOM 3362 CD1 LEU A 359 66.827 31.723 22.602 1.00 35.89 0.000 C ATOM 3363 CD2 LEU A 359 67.099 34.215 22.554 1.00 33.21 0.000 C ATOM 3364 N MET A 360 62.833 31.895 22.144 1.00 27.20 -0.337 N ATOM 3365 HN MET A 360 62.562 31.663 23.100 1.00 0.00 0.164 HD ATOM 3366 CA MET A 360 62.308 31.112 21.047 1.00 24.72 0.160 C ATOM 3367 C MET A 360 61.323 31.906 20.178 1.00 26.21 0.251 C ATOM 3368 O MET A 360 61.138 31.556 19.020 1.00 28.74 -0.271 OA ATOM 3369 CB MET A 360 61.621 29.873 21.595 1.00 23.63 0.043 C ATOM 3370 CG MET A 360 62.482 28.662 21.883 1.00 22.83 0.060 C ATOM 3371 SD MET A 360 61.517 27.297 22.560 1.00 25.33 -0.139 SA ATOM 3372 CE MET A 360 62.047 27.290 24.269 1.00 27.71 0.069 C ATOM 3373 N TRP A 361 60.687 32.960 20.658 1.00 24.19 -0.337 N ATOM 3374 HN TRP A 361 60.833 33.215 21.635 1.00 0.00 0.164 HD ATOM 3375 CA TRP A 361 59.784 33.776 19.852 1.00 23.74 0.164 C ATOM 3376 C TRP A 361 60.493 35.008 19.258 1.00 25.22 0.251 C ATOM 3377 O TRP A 361 59.887 35.833 18.556 1.00 27.73 -0.271 OA ATOM 3378 CB TRP A 361 58.594 34.166 20.765 1.00 21.61 0.060 C ATOM 3379 CG TRP A 361 57.682 33.029 21.135 1.00 24.39 -0.001 A ATOM 3380 CD1 TRP A 361 57.631 31.805 20.526 1.00 22.55 0.068 A ATOM 3381 CD2 TRP A 361 56.630 33.025 22.117 1.00 22.32 0.013 A ATOM 3382 NE1 TRP A 361 56.618 31.045 21.057 1.00 22.95 -0.352 N ATOM 3383 HE1 TRP A 361 56.378 30.098 20.764 1.00 0.00 0.166 HD ATOM 3384 CE2 TRP A 361 55.979 31.752 22.040 1.00 21.64 0.056 A ATOM 3385 CE3 TRP A 361 56.154 33.955 23.066 1.00 18.99 0.001 C ATOM 3386 CZ2 TRP A 361 54.889 31.399 22.861 1.00 19.86 0.017 A ATOM 3387 CZ3 TRP A 361 55.080 33.605 23.890 1.00 20.97 0.000 A ATOM 3388 CH2 TRP A 361 54.451 32.339 23.775 1.00 21.38 0.002 A ATOM 3389 N ARG A 362 61.781 35.155 19.544 1.00 26.58 -0.338 N ATOM 3390 HN ARG A 362 62.259 34.423 20.070 1.00 0.00 0.164 HD ATOM 3391 CA ARG A 362 62.531 36.331 19.129 1.00 24.50 0.159 C ATOM 3392 C ARG A 362 62.799 36.303 17.619 1.00 25.42 0.251 C ATOM 3393 O ARG A 362 62.888 37.382 17.019 1.00 23.30 -0.271 OA ATOM 3394 CB ARG A 362 63.816 36.366 19.944 1.00 22.09 0.034 C ATOM 3395 CG ARG A 362 64.740 37.537 19.695 1.00 24.19 0.027 C ATOM 3396 CD ARG A 362 64.134 38.870 20.041 1.00 27.94 0.116 C ATOM 3397 NE ARG A 362 65.024 39.936 19.587 1.00 34.29 -0.212 N ATOM 3398 HE ARG A 362 65.667 40.329 20.275 1.00 0.00 0.178 HD ATOM 3399 CZ ARG A 362 65.071 40.444 18.348 1.00 36.71 0.666 C ATOM 3400 NH1 ARG A 362 64.284 40.027 17.365 1.00 39.26 -0.235 N ATOM 3401 1HH1 ARG A 362 64.320 40.414 16.422 1.00 0.00 0.174 HD ATOM 3402 2HH1 ARG A 362 63.613 39.292 17.587 1.00 0.00 0.174 HD ATOM 3403 NH2 ARG A 362 65.940 41.396 18.060 1.00 41.80 -0.235 N ATOM 3404 1HH2 ARG A 362 65.976 41.783 17.117 1.00 0.00 0.174 HD ATOM 3405 2HH2 ARG A 362 66.545 41.717 18.816 1.00 0.00 0.174 HD ATOM 3406 N GLY A 363 62.898 35.121 17.001 1.00 21.84 -0.336 N ATOM 3407 HN GLY A 363 62.784 34.265 17.543 1.00 0.00 0.164 HD ATOM 3408 CA GLY A 363 63.162 35.029 15.587 1.00 22.02 0.189 C ATOM 3409 C GLY A 363 62.481 33.821 15.009 1.00 24.74 0.253 C ATOM 3410 O GLY A 363 61.971 32.991 15.756 1.00 27.29 -0.270 OA ATOM 3411 N GLY A 364 62.461 33.686 13.695 1.00 24.68 -0.336 N ATOM 3412 HN GLY A 364 62.884 34.412 13.116 1.00 0.00 0.164 HD ATOM 3413 CA GLY A 364 61.853 32.532 13.049 1.00 20.20 0.189 C ATOM 3414 C GLY A 364 60.347 32.663 12.975 1.00 21.92 0.253 C ATOM 3415 O GLY A 364 59.768 32.684 11.892 1.00 21.24 -0.270 OA ATOM 3416 N CYS A 365 59.711 32.774 14.125 1.00 22.74 -0.337 N ATOM 3417 HN CYS A 365 60.257 32.802 14.986 1.00 0.00 0.164 HD ATOM 3418 CA CYS A 365 58.271 32.857 14.212 1.00 26.50 0.171 C ATOM 3419 C CYS A 365 57.690 34.199 13.740 1.00 29.19 0.252 C ATOM 3420 O CYS A 365 58.344 35.241 13.666 1.00 33.30 -0.271 OA ATOM 3421 CB CYS A 365 57.887 32.551 15.663 1.00 21.23 0.100 C ATOM 3422 SG CYS A 365 58.229 33.829 16.888 1.00 27.15 -0.080 SA ATOM 3423 N ILE A 366 56.405 34.143 13.426 1.00 29.47 -0.337 N ATOM 3424 HN ILE A 366 55.945 33.237 13.517 1.00 0.00 0.164 HD ATOM 3425 CA ILE A 366 55.584 35.262 12.960 1.00 28.88 0.159 C ATOM 3426 C ILE A 366 55.666 36.444 13.937 1.00 28.60 0.251 C ATOM 3427 O ILE A 366 55.384 37.596 13.602 1.00 30.83 -0.271 OA ATOM 3428 CB ILE A 366 54.118 34.781 12.801 1.00 25.85 0.029 C ATOM 3429 CG1 ILE A 366 54.045 33.490 11.944 1.00 25.76 0.002 C ATOM 3430 CG2 ILE A 366 53.303 35.864 12.137 1.00 21.66 0.002 C ATOM 3431 CD1 ILE A 366 54.117 33.497 10.433 1.00 28.89 0.000 C ATOM 3432 N ILE A 367 55.704 36.194 15.252 1.00 27.76 -0.338 N ATOM 3433 HN ILE A 367 55.830 35.246 15.606 1.00 0.00 0.164 HD ATOM 3434 CA ILE A 367 55.558 37.338 16.170 1.00 25.92 0.159 C ATOM 3435 C ILE A 367 56.857 38.049 16.522 1.00 25.43 0.251 C ATOM 3436 O ILE A 367 56.808 38.945 17.379 1.00 28.27 -0.271 OA ATOM 3437 CB ILE A 367 54.849 36.970 17.522 1.00 25.32 0.029 C ATOM 3438 CG1 ILE A 367 55.531 35.871 18.305 1.00 23.11 0.002 C ATOM 3439 CG2 ILE A 367 53.450 36.528 17.172 1.00 27.42 0.002 C ATOM 3440 CD1 ILE A 367 54.846 35.660 19.627 1.00 22.82 0.000 C ATOM 3441 N ARG A 368 57.928 37.636 15.838 1.00 20.06 -0.338 N ATOM 3442 HN ARG A 368 57.800 36.944 15.100 1.00 0.00 0.164 HD ATOM 3443 CA ARG A 368 59.252 38.127 16.100 1.00 19.27 0.159 C ATOM 3444 C ARG A 368 59.289 39.660 16.049 1.00 19.42 0.251 C ATOM 3445 O ARG A 368 58.630 40.305 15.219 1.00 16.37 -0.271 OA ATOM 3446 CB ARG A 368 60.192 37.482 15.070 1.00 19.74 0.034 C ATOM 3447 CG ARG A 368 59.975 37.789 13.602 1.00 21.95 0.027 C ATOM 3448 CD ARG A 368 61.008 37.062 12.779 1.00 22.95 0.116 C ATOM 3449 NE ARG A 368 60.953 37.365 11.345 1.00 23.79 -0.212 N ATOM 3450 HE ARG A 368 61.532 38.136 11.011 1.00 0.00 0.178 HD ATOM 3451 CZ ARG A 368 60.213 36.722 10.436 1.00 28.84 0.666 C ATOM 3452 NH1 ARG A 368 59.410 35.696 10.762 1.00 27.24 -0.235 N ATOM 3453 1HH1 ARG A 368 58.845 35.205 10.068 1.00 0.00 0.174 HD ATOM 3454 2HH1 ARG A 368 59.315 35.420 11.739 1.00 0.00 0.174 HD ATOM 3455 NH2 ARG A 368 60.337 37.082 9.160 1.00 24.06 -0.235 N ATOM 3456 1HH2 ARG A 368 59.772 36.591 8.466 1.00 0.00 0.174 HD ATOM 3457 2HH2 ARG A 368 60.947 37.861 8.912 1.00 0.00 0.174 HD ATOM 3458 N SER A 369 60.026 40.202 17.023 1.00 17.13 -0.336 N ATOM 3459 HN SER A 369 60.482 39.566 17.677 1.00 0.00 0.164 HD ATOM 3460 CA SER A 369 60.228 41.625 17.222 1.00 21.94 0.189 C ATOM 3461 C SER A 369 61.257 41.793 18.328 1.00 22.80 0.253 C ATOM 3462 O SER A 369 61.438 40.924 19.184 1.00 21.50 -0.270 OA ATOM 3463 CB SER A 369 58.943 42.371 17.674 1.00 20.20 0.169 C ATOM 3464 OG SER A 369 58.437 41.867 18.905 1.00 33.91 -0.380 OA ATOM 3465 HG SER A 369 57.651 42.323 19.181 1.00 0.00 0.211 HD ATOM 3466 N VAL A 370 61.837 42.988 18.329 1.00 26.08 -0.337 N ATOM 3467 HN VAL A 370 61.612 43.629 17.568 1.00 0.00 0.164 HD ATOM 3468 CA VAL A 370 62.775 43.442 19.350 1.00 27.52 0.159 C ATOM 3469 C VAL A 370 62.131 43.295 20.746 1.00 27.91 0.251 C ATOM 3470 O VAL A 370 62.797 42.926 21.725 1.00 30.11 -0.271 OA ATOM 3471 CB VAL A 370 63.124 44.907 19.004 1.00 29.31 0.029 C ATOM 3472 CG1 VAL A 370 64.047 45.567 20.016 1.00 32.04 0.002 C ATOM 3473 CG2 VAL A 370 63.861 44.872 17.684 1.00 30.20 0.002 C ATOM 3474 N PHE A 371 60.816 43.504 20.780 1.00 26.44 -0.337 N ATOM 3475 HN PHE A 371 60.363 43.743 19.898 1.00 0.00 0.164 HD ATOM 3476 CA PHE A 371 59.961 43.423 21.961 1.00 27.60 0.164 C ATOM 3477 C PHE A 371 60.164 42.128 22.773 1.00 26.03 0.251 C ATOM 3478 O PHE A 371 60.274 42.192 24.004 1.00 23.34 -0.271 OA ATOM 3479 CB PHE A 371 58.512 43.593 21.438 1.00 29.12 0.058 C ATOM 3480 CG PHE A 371 57.452 43.823 22.471 1.00 30.51 -0.020 A ATOM 3481 CD1 PHE A 371 57.375 45.052 23.153 1.00 30.89 -0.004 A ATOM 3482 CD2 PHE A 371 56.596 42.774 22.846 1.00 29.73 -0.004 A ATOM 3483 CE1 PHE A 371 56.458 45.214 24.196 1.00 32.31 0.000 A ATOM 3484 CE2 PHE A 371 55.685 42.950 23.888 1.00 26.64 0.000 A ATOM 3485 CZ PHE A 371 55.616 44.164 24.563 1.00 29.36 0.000 A ATOM 3486 N LEU A 372 60.264 40.967 22.122 1.00 24.88 -0.338 N ATOM 3487 HN LEU A 372 60.173 40.962 21.106 1.00 0.00 0.164 HD ATOM 3488 CA LEU A 372 60.499 39.701 22.816 1.00 24.36 0.159 C ATOM 3489 C LEU A 372 61.835 39.706 23.573 1.00 26.46 0.251 C ATOM 3490 O LEU A 372 61.986 38.999 24.572 1.00 33.49 -0.271 OA ATOM 3491 CB LEU A 372 60.518 38.499 21.834 1.00 23.90 0.032 C ATOM 3492 CG LEU A 372 59.264 37.699 21.433 1.00 22.55 0.002 C ATOM 3493 CD1 LEU A 372 58.584 37.172 22.683 1.00 22.01 0.000 C ATOM 3494 CD2 LEU A 372 58.305 38.562 20.650 1.00 24.94 0.000 C ATOM 3495 N GLY A 373 62.784 40.491 23.070 1.00 25.36 -0.336 N ATOM 3496 HN GLY A 373 62.583 41.015 22.218 1.00 0.00 0.164 HD ATOM 3497 CA GLY A 373 64.093 40.634 23.680 1.00 25.76 0.189 C ATOM 3498 C GLY A 373 63.973 41.376 24.990 1.00 24.19 0.253 C ATOM 3499 O GLY A 373 64.595 41.003 25.988 1.00 24.98 -0.270 OA ATOM 3500 N LYS A 374 63.124 42.390 24.986 1.00 22.01 -0.337 N ATOM 3501 HN LYS A 374 62.667 42.667 24.117 1.00 0.00 0.164 HD ATOM 3502 CA LYS A 374 62.839 43.113 26.217 1.00 23.85 0.159 C ATOM 3503 C LYS A 374 62.143 42.174 27.202 1.00 22.92 0.251 C ATOM 3504 O LYS A 374 62.514 42.160 28.376 1.00 27.76 -0.271 OA ATOM 3505 CB LYS A 374 61.970 44.323 25.908 1.00 24.64 0.032 C ATOM 3506 CG LYS A 374 62.749 45.623 25.918 1.00 27.41 0.004 C ATOM 3507 CD LYS A 374 63.845 45.797 24.878 1.00 33.52 0.032 C ATOM 3508 CE LYS A 374 64.832 46.854 25.362 1.00 36.59 0.206 C ATOM 3509 NZ LYS A 374 65.562 46.410 26.595 1.00 39.09 -0.064 N ATOM 3510 HZ1 LYS A 374 66.222 47.117 26.919 1.00 0.00 0.275 HD ATOM 3511 HZ2 LYS A 374 66.021 45.511 26.451 1.00 0.00 0.275 HD ATOM 3512 HZ3 LYS A 374 64.913 46.141 27.335 1.00 0.00 0.275 HD ATOM 3513 N ILE A 375 61.232 41.322 26.752 1.00 18.32 -0.338 N ATOM 3514 HN ILE A 375 60.947 41.353 25.773 1.00 0.00 0.164 HD ATOM 3515 CA ILE A 375 60.637 40.341 27.652 1.00 20.98 0.159 C ATOM 3516 C ILE A 375 61.664 39.315 28.169 1.00 26.42 0.251 C ATOM 3517 O ILE A 375 61.546 38.940 29.342 1.00 29.65 -0.271 OA ATOM 3518 CB ILE A 375 59.478 39.650 26.927 1.00 17.29 0.029 C ATOM 3519 CG1 ILE A 375 58.461 40.758 26.730 1.00 16.42 0.002 C ATOM 3520 CG2 ILE A 375 58.871 38.471 27.698 1.00 12.67 0.002 C ATOM 3521 CD1 ILE A 375 57.278 40.412 25.905 1.00 15.43 0.000 C ATOM 3522 N LYS A 376 62.663 38.855 27.401 1.00 26.07 -0.338 N ATOM 3523 HN LYS A 376 62.709 39.149 26.425 1.00 0.00 0.164 HD ATOM 3524 CA LYS A 376 63.686 37.950 27.912 1.00 30.11 0.159 C ATOM 3525 C LYS A 376 64.450 38.674 29.031 1.00 28.65 0.251 C ATOM 3526 O LYS A 376 64.656 38.082 30.090 1.00 26.18 -0.271 OA ATOM 3527 CB LYS A 376 64.660 37.534 26.789 1.00 34.72 0.032 C ATOM 3528 CG LYS A 376 65.650 36.466 27.266 1.00 38.88 0.004 C ATOM 3529 CD LYS A 376 66.706 36.108 26.238 1.00 40.91 0.032 C ATOM 3530 CE LYS A 376 67.612 34.977 26.701 1.00 43.19 0.206 C ATOM 3531 NZ LYS A 376 68.468 35.306 27.874 1.00 44.47 -0.064 N ATOM 3532 HZ1 LYS A 376 69.075 34.548 28.184 1.00 0.00 0.275 HD ATOM 3533 HZ2 LYS A 376 67.894 35.639 28.649 1.00 0.00 0.275 HD ATOM 3534 HZ3 LYS A 376 69.017 36.145 27.687 1.00 0.00 0.275 HD ATOM 3535 N ASP A 377 64.798 39.946 28.843 1.00 30.07 -0.337 N ATOM 3536 HN ASP A 377 64.581 40.377 27.944 1.00 0.00 0.164 HD ATOM 3537 CA ASP A 377 65.473 40.759 29.853 1.00 31.83 0.170 C ATOM 3538 C ASP A 377 64.680 40.775 31.153 1.00 34.16 0.251 C ATOM 3539 O ASP A 377 65.238 40.476 32.223 1.00 36.89 -0.271 OA ATOM 3540 CB ASP A 377 65.643 42.207 29.375 1.00 34.83 0.129 C ATOM 3541 CG ASP A 377 66.614 42.451 28.228 1.00 37.84 0.188 C ATOM 3542 OD1 ASP A 377 67.314 41.512 27.778 1.00 37.95 -0.647 OA ATOM 3543 OD2 ASP A 377 66.678 43.613 27.774 1.00 40.42 -0.647 OA ATOM 3544 N ALA A 378 63.377 41.033 31.041 1.00 30.15 -0.338 N ATOM 3545 HN ALA A 378 62.991 41.232 30.118 1.00 0.00 0.164 HD ATOM 3546 CA ALA A 378 62.484 41.040 32.195 1.00 25.11 0.159 C ATOM 3547 C ALA A 378 62.566 39.734 32.997 1.00 26.62 0.251 C ATOM 3548 O ALA A 378 62.581 39.739 34.233 1.00 28.97 -0.271 OA ATOM 3549 CB ALA A 378 61.069 41.276 31.694 1.00 16.94 0.034 C ATOM 3550 N PHE A 379 62.673 38.609 32.307 1.00 28.26 -0.337 N ATOM 3551 HN PHE A 379 62.735 38.642 31.289 1.00 0.00 0.164 HD ATOM 3552 CA PHE A 379 62.703 37.336 32.987 1.00 29.24 0.164 C ATOM 3553 C PHE A 379 64.095 36.924 33.370 1.00 33.11 0.251 C ATOM 3554 O PHE A 379 64.253 36.098 34.265 1.00 37.02 -0.271 OA ATOM 3555 CB PHE A 379 62.069 36.245 32.104 1.00 30.77 0.058 C ATOM 3556 CG PHE A 379 60.547 36.233 32.119 1.00 29.87 -0.020 A ATOM 3557 CD1 PHE A 379 59.867 36.026 33.346 1.00 28.59 -0.004 A ATOM 3558 CD2 PHE A 379 59.788 36.588 30.978 1.00 24.65 -0.004 A ATOM 3559 CE1 PHE A 379 58.481 36.183 33.423 1.00 26.61 0.000 A ATOM 3560 CE2 PHE A 379 58.406 36.739 31.078 1.00 24.37 0.000 A ATOM 3561 CZ PHE A 379 57.756 36.541 32.295 1.00 25.60 0.000 A ATOM 3562 N ASP A 380 65.108 37.481 32.742 1.00 36.39 -0.337 N ATOM 3563 HN ASP A 380 64.929 38.155 31.998 1.00 0.00 0.164 HD ATOM 3564 CA ASP A 380 66.479 37.150 33.093 1.00 38.14 0.170 C ATOM 3565 C ASP A 380 66.834 37.775 34.433 1.00 38.66 0.251 C ATOM 3566 O ASP A 380 67.434 37.103 35.274 1.00 38.57 -0.271 OA ATOM 3567 CB ASP A 380 67.441 37.662 32.019 1.00 40.98 0.129 C ATOM 3568 CG ASP A 380 67.503 36.811 30.763 1.00 41.94 0.188 C ATOM 3569 OD1 ASP A 380 67.023 35.651 30.750 1.00 43.96 -0.647 OA ATOM 3570 OD2 ASP A 380 68.060 37.319 29.769 1.00 45.48 -0.647 OA ATOM 3571 N ARG A 381 66.441 39.040 34.620 1.00 39.10 -0.338 N ATOM 3572 HN ARG A 381 65.930 39.520 33.879 1.00 0.00 0.164 HD ATOM 3573 CA ARG A 381 66.727 39.745 35.859 1.00 40.23 0.159 C ATOM 3574 C ARG A 381 65.808 39.307 36.998 1.00 40.75 0.251 C ATOM 3575 O ARG A 381 66.163 39.505 38.172 1.00 41.49 -0.271 OA ATOM 3576 CB ARG A 381 66.635 41.265 35.639 1.00 39.49 0.034 C ATOM 3577 CG ARG A 381 65.372 41.899 35.140 1.00 39.56 0.027 C ATOM 3578 CD ARG A 381 65.694 43.364 34.933 1.00 43.84 0.116 C ATOM 3579 NE ARG A 381 64.616 44.082 34.248 1.00 49.20 -0.212 N ATOM 3580 HE ARG A 381 63.803 44.338 34.808 1.00 0.00 0.178 HD ATOM 3581 CZ ARG A 381 64.598 44.433 32.957 1.00 49.87 0.666 C ATOM 3582 NH1 ARG A 381 65.604 44.156 32.138 1.00 52.89 -0.235 N ATOM 3583 1HH1 ARG A 381 66.422 43.679 32.517 1.00 0.00 0.174 HD ATOM 3584 2HH1 ARG A 381 65.590 44.424 31.154 1.00 0.00 0.174 HD ATOM 3585 NH2 ARG A 381 63.537 45.052 32.465 1.00 49.21 -0.235 N ATOM 3586 1HH2 ARG A 381 62.763 45.265 33.095 1.00 0.00 0.174 HD ATOM 3587 2HH2 ARG A 381 63.523 45.320 31.481 1.00 0.00 0.174 HD ATOM 3588 N ASN A 382 64.635 38.753 36.704 1.00 39.82 -0.337 N ATOM 3589 HN ASN A 382 64.301 38.752 35.740 1.00 0.00 0.164 HD ATOM 3590 CA ASN A 382 63.829 38.150 37.748 1.00 42.05 0.169 C ATOM 3591 C ASN A 382 63.090 36.977 37.128 1.00 41.88 0.255 C ATOM 3592 O ASN A 382 62.014 37.152 36.557 1.00 43.33 -0.270 OA ATOM 3593 CB ASN A 382 62.835 39.164 38.331 1.00 47.10 0.119 C ATOM 3594 CG ASN A 382 61.960 38.599 39.449 1.00 50.92 0.230 C ATOM 3595 OD1 ASN A 382 61.932 37.389 39.737 1.00 52.53 -0.273 OA ATOM 3596 ND2 ASN A 382 61.213 39.485 40.102 1.00 53.79 -0.369 N ATOM 3597 1HD2 ASN A 382 61.236 40.477 39.866 1.00 0.00 0.159 HD ATOM 3598 2HD2 ASN A 382 60.629 39.108 40.848 1.00 0.00 0.159 HD ATOM 3599 N PRO A 383 63.643 35.752 37.210 1.00 43.08 -0.312 N ATOM 3600 CA PRO A 383 63.003 34.522 36.694 1.00 39.53 0.163 C ATOM 3601 C PRO A 383 61.639 34.211 37.302 1.00 35.08 0.251 C ATOM 3602 O PRO A 383 60.801 33.562 36.668 1.00 35.05 -0.271 OA ATOM 3603 CB PRO A 383 64.033 33.417 36.967 1.00 41.12 0.034 C ATOM 3604 CG PRO A 383 65.307 34.185 36.881 1.00 44.06 0.027 C ATOM 3605 CD PRO A 383 65.008 35.422 37.696 1.00 42.62 0.105 C ATOM 3606 N GLY A 384 61.426 34.651 38.533 1.00 32.22 -0.336 N ATOM 3607 HN GLY A 384 62.136 35.199 39.019 1.00 0.00 0.164 HD ATOM 3608 CA GLY A 384 60.171 34.340 39.172 1.00 32.88 0.189 C ATOM 3609 C GLY A 384 59.178 35.462 39.002 1.00 33.36 0.253 C ATOM 3610 O GLY A 384 58.254 35.541 39.815 1.00 39.13 -0.270 OA ATOM 3611 N LEU A 385 59.356 36.343 38.009 1.00 30.55 -0.337 N ATOM 3612 HN LEU A 385 60.152 36.217 37.384 1.00 0.00 0.164 HD ATOM 3613 CA LEU A 385 58.464 37.474 37.781 1.00 29.50 0.159 C ATOM 3614 C LEU A 385 57.021 36.996 37.604 1.00 29.84 0.251 C ATOM 3615 O LEU A 385 56.745 36.168 36.741 1.00 32.35 -0.271 OA ATOM 3616 CB LEU A 385 58.943 38.242 36.548 1.00 26.80 0.032 C ATOM 3617 CG LEU A 385 58.217 39.508 36.080 1.00 21.20 0.002 C ATOM 3618 CD1 LEU A 385 58.431 40.655 37.041 1.00 18.92 0.000 C ATOM 3619 CD2 LEU A 385 58.752 39.864 34.709 1.00 20.40 0.000 C ATOM 3620 N GLN A 386 56.139 37.517 38.462 1.00 31.09 -0.338 N ATOM 3621 HN GLN A 386 56.465 38.223 39.122 1.00 0.00 0.164 HD ATOM 3622 CA GLN A 386 54.737 37.129 38.504 1.00 34.98 0.160 C ATOM 3623 C GLN A 386 53.843 37.598 37.370 1.00 36.66 0.251 C ATOM 3624 O GLN A 386 52.824 36.959 37.063 1.00 38.48 -0.271 OA ATOM 3625 CB GLN A 386 54.130 37.593 39.816 1.00 40.35 0.042 C ATOM 3626 CG GLN A 386 54.097 36.387 40.735 1.00 52.41 0.090 C ATOM 3627 CD GLN A 386 53.426 36.644 42.073 1.00 57.27 0.227 C ATOM 3628 OE1 GLN A 386 54.100 36.762 43.101 1.00 58.00 -0.273 OA ATOM 3629 NE2 GLN A 386 52.098 36.737 42.088 1.00 58.07 -0.369 N ATOM 3630 1HE2 GLN A 386 51.647 36.910 42.987 1.00 0.00 0.159 HD ATOM 3631 2HE2 GLN A 386 51.541 36.640 41.239 1.00 0.00 0.159 HD ATOM 3632 N ASN A 387 54.189 38.759 36.816 1.00 33.77 -0.337 N ATOM 3633 HN ASN A 387 55.005 39.249 37.183 1.00 0.00 0.164 HD ATOM 3634 CA ASN A 387 53.457 39.360 35.711 1.00 25.68 0.169 C ATOM 3635 C ASN A 387 54.393 40.393 35.120 1.00 26.72 0.251 C ATOM 3636 O ASN A 387 55.058 41.112 35.866 1.00 27.58 -0.271 OA ATOM 3637 CB ASN A 387 52.198 40.045 36.206 1.00 19.59 0.119 C ATOM 3638 CG ASN A 387 51.283 40.466 35.088 1.00 20.88 0.230 C ATOM 3639 OD1 ASN A 387 51.651 41.246 34.212 1.00 22.05 -0.273 OA ATOM 3640 ND2 ASN A 387 50.057 40.008 35.107 1.00 23.35 -0.369 N ATOM 3641 1HD2 ASN A 387 49.752 39.361 35.834 1.00 0.00 0.159 HD ATOM 3642 2HD2 ASN A 387 49.437 40.293 34.349 1.00 0.00 0.159 HD ATOM 3643 N LEU A 388 54.387 40.460 33.803 1.00 25.79 -0.338 N ATOM 3644 HN LEU A 388 53.750 39.831 33.315 1.00 0.00 0.164 HD ATOM 3645 CA LEU A 388 55.196 41.339 32.977 1.00 25.93 0.159 C ATOM 3646 C LEU A 388 55.102 42.835 33.310 1.00 27.56 0.251 C ATOM 3647 O LEU A 388 56.100 43.555 33.221 1.00 30.64 -0.271 OA ATOM 3648 CB LEU A 388 54.775 41.089 31.551 1.00 27.82 0.032 C ATOM 3649 CG LEU A 388 55.788 41.335 30.471 1.00 32.39 0.002 C ATOM 3650 CD1 LEU A 388 56.920 40.312 30.640 1.00 34.35 0.000 C ATOM 3651 CD2 LEU A 388 55.106 41.251 29.114 1.00 27.44 0.000 C ATOM 3652 N LEU A 389 53.907 43.297 33.674 1.00 26.31 -0.338 N ATOM 3653 HN LEU A 389 53.133 42.632 33.695 1.00 0.00 0.164 HD ATOM 3654 CA LEU A 389 53.616 44.677 34.045 1.00 22.01 0.159 C ATOM 3655 C LEU A 389 54.312 45.097 35.336 1.00 24.18 0.251 C ATOM 3656 O LEU A 389 54.491 46.282 35.575 1.00 26.00 -0.271 OA ATOM 3657 CB LEU A 389 52.101 44.818 34.182 1.00 21.49 0.032 C ATOM 3658 CG LEU A 389 51.307 44.857 32.876 1.00 20.87 0.002 C ATOM 3659 CD1 LEU A 389 49.883 44.473 33.157 1.00 20.38 0.000 C ATOM 3660 CD2 LEU A 389 51.341 46.249 32.277 1.00 19.59 0.000 C ATOM 3661 N LEU A 390 54.701 44.152 36.182 1.00 26.61 -0.338 N ATOM 3662 HN LEU A 390 54.489 43.179 35.961 1.00 0.00 0.164 HD ATOM 3663 CA LEU A 390 55.418 44.449 37.414 1.00 30.79 0.159 C ATOM 3664 C LEU A 390 56.912 44.659 37.168 1.00 34.75 0.251 C ATOM 3665 O LEU A 390 57.664 44.955 38.096 1.00 42.21 -0.271 OA ATOM 3666 CB LEU A 390 55.191 43.303 38.396 1.00 30.56 0.032 C ATOM 3667 CG LEU A 390 54.069 43.443 39.436 1.00 29.58 0.002 C ATOM 3668 CD1 LEU A 390 52.778 43.944 38.799 1.00 31.48 0.000 C ATOM 3669 CD2 LEU A 390 53.884 42.077 40.106 1.00 29.52 0.000 C ATOM 3670 N ASP A 391 57.377 44.509 35.937 1.00 36.11 -0.337 N ATOM 3671 HN ASP A 391 56.737 44.197 35.207 1.00 0.00 0.164 HD ATOM 3672 CA ASP A 391 58.758 44.770 35.585 1.00 34.75 0.170 C ATOM 3673 C ASP A 391 58.873 46.257 35.226 1.00 35.51 0.252 C ATOM 3674 O ASP A 391 58.094 46.749 34.400 1.00 35.66 -0.271 OA ATOM 3675 CB ASP A 391 59.129 43.873 34.398 1.00 33.94 0.129 C ATOM 3676 CG ASP A 391 60.477 44.213 33.783 1.00 37.29 0.188 C ATOM 3677 OD1 ASP A 391 61.501 43.683 34.262 1.00 34.53 -0.647 OA ATOM 3678 OD2 ASP A 391 60.512 45.015 32.823 1.00 37.43 -0.647 OA ATOM 3679 N ASP A 392 59.919 46.929 35.704 1.00 35.85 -0.337 N ATOM 3680 HN ASP A 392 60.600 46.424 36.271 1.00 0.00 0.164 HD ATOM 3681 CA ASP A 392 60.141 48.354 35.458 1.00 33.95 0.170 C ATOM 3682 C ASP A 392 60.090 48.834 34.037 1.00 30.40 0.252 C ATOM 3683 O ASP A 392 59.530 49.904 33.846 1.00 33.15 -0.271 OA ATOM 3684 CB ASP A 392 61.482 48.813 36.021 1.00 39.13 0.129 C ATOM 3685 CG ASP A 392 61.513 48.843 37.539 1.00 44.22 0.188 C ATOM 3686 OD1 ASP A 392 60.456 48.635 38.188 1.00 44.89 -0.647 OA ATOM 3687 OD2 ASP A 392 62.611 49.073 38.090 1.00 46.23 -0.647 OA ATOM 3688 N PHE A 393 60.571 48.083 33.059 1.00 26.58 -0.337 N ATOM 3689 HN PHE A 393 60.991 47.181 33.282 1.00 0.00 0.164 HD ATOM 3690 CA PHE A 393 60.512 48.523 31.660 1.00 24.28 0.164 C ATOM 3691 C PHE A 393 59.065 48.695 31.177 1.00 25.68 0.251 C ATOM 3692 O PHE A 393 58.702 49.711 30.585 1.00 25.24 -0.271 OA ATOM 3693 CB PHE A 393 61.224 47.508 30.742 1.00 23.71 0.058 C ATOM 3694 CG PHE A 393 61.310 47.937 29.293 1.00 24.20 -0.020 A ATOM 3695 CD1 PHE A 393 62.253 48.908 28.897 1.00 24.31 -0.004 A ATOM 3696 CD2 PHE A 393 60.358 47.491 28.351 1.00 22.74 -0.004 A ATOM 3697 CE1 PHE A 393 62.231 49.418 27.589 1.00 30.45 0.000 A ATOM 3698 CE2 PHE A 393 60.334 47.998 27.054 1.00 21.69 0.000 A ATOM 3699 CZ PHE A 393 61.270 48.964 26.672 1.00 28.75 0.000 A ATOM 3700 N PHE A 394 58.251 47.699 31.488 1.00 23.97 -0.337 N ATOM 3701 HN PHE A 394 58.604 46.930 32.058 1.00 0.00 0.164 HD ATOM 3702 CA PHE A 394 56.874 47.669 31.043 1.00 26.16 0.164 C ATOM 3703 C PHE A 394 56.043 48.643 31.857 1.00 28.66 0.251 C ATOM 3704 O PHE A 394 55.207 49.358 31.288 1.00 31.08 -0.271 OA ATOM 3705 CB PHE A 394 56.353 46.234 31.143 1.00 22.76 0.058 C ATOM 3706 CG PHE A 394 57.174 45.363 30.226 1.00 22.40 -0.020 A ATOM 3707 CD1 PHE A 394 57.032 45.469 28.832 1.00 21.66 -0.004 A ATOM 3708 CD2 PHE A 394 58.206 44.555 30.739 1.00 22.57 -0.004 A ATOM 3709 CE1 PHE A 394 57.905 44.789 27.975 1.00 22.60 0.000 A ATOM 3710 CE2 PHE A 394 59.074 43.879 29.882 1.00 24.98 0.000 A ATOM 3711 CZ PHE A 394 58.927 43.996 28.498 1.00 24.41 0.000 A ATOM 3712 N LYS A 395 56.362 48.725 33.140 1.00 29.75 -0.338 N ATOM 3713 HN LYS A 395 57.071 48.087 33.502 1.00 0.00 0.164 HD ATOM 3714 CA LYS A 395 55.758 49.672 34.060 1.00 30.26 0.159 C ATOM 3715 C LYS A 395 55.914 51.062 33.441 1.00 29.05 0.251 C ATOM 3716 O LYS A 395 54.913 51.714 33.132 1.00 29.38 -0.271 OA ATOM 3717 CB LYS A 395 56.492 49.512 35.414 1.00 35.55 0.032 C ATOM 3718 CG LYS A 395 56.704 50.683 36.372 1.00 37.99 0.004 C ATOM 3719 CD LYS A 395 55.448 50.996 37.151 1.00 44.04 0.032 C ATOM 3720 CE LYS A 395 55.588 52.325 37.867 1.00 45.90 0.206 C ATOM 3721 NZ LYS A 395 55.432 53.459 36.920 1.00 50.83 -0.064 N ATOM 3722 HZ1 LYS A 395 55.526 54.353 37.402 1.00 0.00 0.275 HD ATOM 3723 HZ2 LYS A 395 54.554 53.400 36.404 1.00 0.00 0.275 HD ATOM 3724 HZ3 LYS A 395 56.079 53.385 36.135 1.00 0.00 0.275 HD ATOM 3725 N SER A 396 57.145 51.454 33.139 1.00 27.13 -0.336 N ATOM 3726 HN SER A 396 57.920 50.811 33.299 1.00 0.00 0.164 HD ATOM 3727 CA SER A 396 57.426 52.770 32.587 1.00 30.30 0.189 C ATOM 3728 C SER A 396 56.870 53.020 31.196 1.00 26.22 0.253 C ATOM 3729 O SER A 396 56.415 54.137 30.931 1.00 26.13 -0.270 OA ATOM 3730 CB SER A 396 58.938 52.990 32.582 1.00 30.72 0.169 C ATOM 3731 OG SER A 396 59.442 52.891 33.903 1.00 35.63 -0.380 OA ATOM 3732 HG SER A 396 60.382 53.028 33.900 1.00 0.00 0.211 HD ATOM 3733 N ALA A 397 56.899 52.006 30.340 1.00 25.26 -0.337 N ATOM 3734 HN ALA A 397 57.325 51.130 30.642 1.00 0.00 0.164 HD ATOM 3735 CA ALA A 397 56.350 52.082 28.984 1.00 26.59 0.159 C ATOM 3736 C ALA A 397 54.845 52.357 29.005 1.00 27.73 0.251 C ATOM 3737 O ALA A 397 54.389 53.332 28.404 1.00 29.96 -0.271 OA ATOM 3738 CB ALA A 397 56.642 50.770 28.274 1.00 26.76 0.034 C ATOM 3739 N VAL A 398 54.081 51.576 29.768 1.00 30.53 -0.338 N ATOM 3740 HN VAL A 398 54.526 50.826 30.297 1.00 0.00 0.164 HD ATOM 3741 CA VAL A 398 52.634 51.747 29.881 1.00 27.46 0.159 C ATOM 3742 C VAL A 398 52.362 53.118 30.505 1.00 30.60 0.251 C ATOM 3743 O VAL A 398 51.522 53.846 29.957 1.00 28.31 -0.271 OA ATOM 3744 CB VAL A 398 52.053 50.605 30.751 1.00 23.29 0.029 C ATOM 3745 CG1 VAL A 398 50.594 50.807 31.045 1.00 21.62 0.002 C ATOM 3746 CG2 VAL A 398 52.143 49.317 29.978 1.00 23.86 0.002 C ATOM 3747 N GLU A 399 53.105 53.482 31.566 1.00 34.05 -0.338 N ATOM 3748 HN GLU A 399 53.804 52.826 31.915 1.00 0.00 0.164 HD ATOM 3749 CA GLU A 399 52.963 54.768 32.245 1.00 40.85 0.160 C ATOM 3750 C GLU A 399 53.177 55.952 31.291 1.00 38.79 0.251 C ATOM 3751 O GLU A 399 52.459 56.958 31.367 1.00 41.10 -0.271 OA ATOM 3752 CB GLU A 399 53.966 54.862 33.410 1.00 46.93 0.043 C ATOM 3753 CG GLU A 399 53.811 56.126 34.277 1.00 56.49 0.100 C ATOM 3754 CD GLU A 399 54.891 56.333 35.334 1.00 61.90 0.185 C ATOM 3755 OE1 GLU A 399 56.098 56.203 35.017 1.00 64.82 -0.647 OA ATOM 3756 OE2 GLU A 399 54.532 56.626 36.495 1.00 63.32 -0.647 OA ATOM 3757 N ASN A 400 54.109 55.813 30.367 1.00 35.88 -0.337 N ATOM 3758 HN ASN A 400 54.655 54.951 30.350 1.00 0.00 0.164 HD ATOM 3759 CA ASN A 400 54.392 56.836 29.371 1.00 39.26 0.169 C ATOM 3760 C ASN A 400 53.282 56.952 28.321 1.00 40.26 0.251 C ATOM 3761 O ASN A 400 52.881 58.056 27.945 1.00 43.16 -0.271 OA ATOM 3762 CB ASN A 400 55.716 56.489 28.712 1.00 42.01 0.119 C ATOM 3763 CG ASN A 400 56.659 57.668 28.772 1.00 47.95 0.230 C ATOM 3764 OD1 ASN A 400 56.633 58.528 27.896 1.00 52.26 -0.273 OA ATOM 3765 ND2 ASN A 400 57.549 57.763 29.754 1.00 46.73 -0.369 N ATOM 3766 1HD2 ASN A 400 58.186 58.559 29.795 1.00 0.00 0.159 HD ATOM 3767 2HD2 ASN A 400 57.571 57.049 30.482 1.00 0.00 0.159 HD ATOM 3768 N CYS A 401 52.750 55.803 27.897 1.00 38.74 -0.337 N ATOM 3769 HN CYS A 401 53.098 54.940 28.313 1.00 0.00 0.164 HD ATOM 3770 CA CYS A 401 51.703 55.690 26.878 1.00 33.68 0.171 C ATOM 3771 C CYS A 401 50.280 56.030 27.288 1.00 33.08 0.252 C ATOM 3772 O CYS A 401 49.431 56.320 26.431 1.00 33.03 -0.271 OA ATOM 3773 CB CYS A 401 51.670 54.287 26.342 1.00 33.51 0.100 C ATOM 3774 SG CYS A 401 53.199 53.768 25.555 1.00 35.63 -0.080 SA ATOM 3775 N GLN A 402 50.034 55.943 28.590 1.00 33.31 -0.337 N ATOM 3776 HN GLN A 402 50.813 55.705 29.204 1.00 0.00 0.164 HD ATOM 3777 CA GLN A 402 48.733 56.163 29.205 1.00 33.43 0.160 C ATOM 3778 C GLN A 402 47.866 57.276 28.646 1.00 34.14 0.251 C ATOM 3779 O GLN A 402 46.688 57.040 28.353 1.00 39.25 -0.271 OA ATOM 3780 CB GLN A 402 48.881 56.439 30.685 1.00 34.19 0.042 C ATOM 3781 CG GLN A 402 48.369 55.295 31.520 1.00 36.28 0.090 C ATOM 3782 CD GLN A 402 47.941 55.807 32.869 1.00 35.90 0.227 C ATOM 3783 OE1 GLN A 402 46.751 55.908 33.144 1.00 34.50 -0.273 OA ATOM 3784 NE2 GLN A 402 48.881 56.160 33.723 1.00 39.44 -0.369 N ATOM 3785 1HE2 GLN A 402 48.591 56.507 34.637 1.00 0.00 0.159 HD ATOM 3786 2HE2 GLN A 402 49.871 56.076 33.494 1.00 0.00 0.159 HD ATOM 3787 N ASP A 403 48.420 58.457 28.450 1.00 33.42 -0.337 N ATOM 3788 HN ASP A 403 49.415 58.581 28.638 1.00 0.00 0.164 HD ATOM 3789 CA ASP A 403 47.638 59.585 27.971 1.00 35.90 0.170 C ATOM 3790 C ASP A 403 47.078 59.396 26.553 1.00 33.17 0.252 C ATOM 3791 O ASP A 403 45.859 59.485 26.317 1.00 28.52 -0.271 OA ATOM 3792 CB ASP A 403 48.518 60.821 28.046 1.00 42.44 0.129 C ATOM 3793 CG ASP A 403 47.846 61.883 28.869 1.00 48.94 0.188 C ATOM 3794 OD1 ASP A 403 46.942 62.561 28.325 1.00 52.67 -0.647 OA ATOM 3795 OD2 ASP A 403 48.221 62.026 30.054 1.00 53.30 -0.647 OA ATOM 3796 N SER A 404 48.011 59.068 25.675 1.00 29.86 -0.336 N ATOM 3797 HN SER A 404 48.970 58.975 26.009 1.00 0.00 0.164 HD ATOM 3798 CA SER A 404 47.755 58.833 24.268 1.00 32.67 0.189 C ATOM 3799 C SER A 404 46.737 57.721 24.090 1.00 31.77 0.254 C ATOM 3800 O SER A 404 45.738 57.937 23.405 1.00 34.41 -0.270 OA ATOM 3801 CB SER A 404 49.068 58.487 23.585 1.00 31.48 0.169 C ATOM 3802 OG SER A 404 49.889 59.644 23.607 1.00 28.45 -0.380 OA ATOM 3803 HG SER A 404 50.710 59.428 23.180 1.00 0.00 0.211 HD ATOM 3804 N TRP A 405 46.974 56.631 24.819 1.00 27.77 -0.337 N ATOM 3805 HN TRP A 405 47.819 56.614 25.390 1.00 0.00 0.164 HD ATOM 3806 CA TRP A 405 46.110 55.468 24.853 1.00 22.47 0.164 C ATOM 3807 C TRP A 405 44.701 55.891 25.278 1.00 21.42 0.251 C ATOM 3808 O TRP A 405 43.785 55.673 24.487 1.00 22.87 -0.271 OA ATOM 3809 CB TRP A 405 46.732 54.462 25.820 1.00 21.62 0.060 C ATOM 3810 CG TRP A 405 46.146 53.075 25.877 1.00 19.62 -0.001 A ATOM 3811 CD1 TRP A 405 45.351 52.435 24.961 1.00 17.47 0.068 A ATOM 3812 CD2 TRP A 405 46.451 52.097 26.884 1.00 18.29 0.013 A ATOM 3813 NE1 TRP A 405 45.162 51.127 25.338 1.00 16.32 -0.352 N ATOM 3814 HE1 TRP A 405 44.611 50.444 24.819 1.00 0.00 0.166 HD ATOM 3815 CE2 TRP A 405 45.821 50.873 26.513 1.00 14.54 0.056 A ATOM 3816 CE3 TRP A 405 47.222 52.153 28.071 1.00 18.21 0.001 C ATOM 3817 CZ2 TRP A 405 45.942 49.713 27.298 1.00 12.85 0.017 A ATOM 3818 CZ3 TRP A 405 47.331 50.992 28.837 1.00 16.06 0.000 A ATOM 3819 CH2 TRP A 405 46.698 49.794 28.444 1.00 9.81 0.002 A ATOM 3820 N ARG A 406 44.479 56.565 26.409 1.00 22.00 -0.338 N ATOM 3821 HN ARG A 406 45.266 56.782 27.020 1.00 0.00 0.164 HD ATOM 3822 CA ARG A 406 43.138 57.000 26.795 1.00 20.84 0.159 C ATOM 3823 C ARG A 406 42.520 57.931 25.757 1.00 24.70 0.251 C ATOM 3824 O ARG A 406 41.346 57.750 25.413 1.00 25.14 -0.271 OA ATOM 3825 CB ARG A 406 43.159 57.711 28.138 1.00 17.36 0.034 C ATOM 3826 CG ARG A 406 43.486 56.678 29.195 1.00 19.53 0.027 C ATOM 3827 CD ARG A 406 43.353 57.179 30.614 1.00 16.57 0.116 C ATOM 3828 NE ARG A 406 44.010 56.281 31.568 1.00 18.25 -0.212 N ATOM 3829 HE ARG A 406 44.927 56.579 31.902 1.00 0.00 0.178 HD ATOM 3830 CZ ARG A 406 43.556 55.112 32.060 1.00 16.10 0.666 C ATOM 3831 NH1 ARG A 406 42.393 54.580 31.734 1.00 13.86 -0.235 N ATOM 3832 1HH1 ARG A 406 41.815 55.092 31.068 1.00 0.00 0.174 HD ATOM 3833 2HH1 ARG A 406 42.049 53.695 32.107 1.00 0.00 0.174 HD ATOM 3834 NH2 ARG A 406 44.301 54.452 32.918 1.00 11.92 -0.235 N ATOM 3835 1HH2 ARG A 406 45.200 54.863 33.170 1.00 0.00 0.174 HD ATOM 3836 2HH2 ARG A 406 43.957 53.567 33.291 1.00 0.00 0.174 HD ATOM 3837 N ARG A 407 43.320 58.823 25.181 1.00 27.04 -0.338 N ATOM 3838 HN ARG A 407 44.300 58.857 25.463 1.00 0.00 0.164 HD ATOM 3839 CA ARG A 407 42.851 59.758 24.158 1.00 28.69 0.159 C ATOM 3840 C ARG A 407 42.446 59.055 22.847 1.00 27.57 0.251 C ATOM 3841 O ARG A 407 41.475 59.454 22.181 1.00 32.52 -0.271 OA ATOM 3842 CB ARG A 407 43.970 60.774 23.922 1.00 29.56 0.034 C ATOM 3843 CG ARG A 407 43.661 61.983 23.059 1.00 32.51 0.027 C ATOM 3844 CD ARG A 407 44.945 62.778 22.838 1.00 34.19 0.116 C ATOM 3845 NE ARG A 407 45.502 63.380 24.048 1.00 38.77 -0.212 N ATOM 3846 HE ARG A 407 44.863 63.913 24.638 1.00 0.00 0.178 HD ATOM 3847 CZ ARG A 407 46.772 63.294 24.450 1.00 44.72 0.666 C ATOM 3848 NH1 ARG A 407 47.688 62.624 23.763 1.00 46.01 -0.235 N ATOM 3849 1HH1 ARG A 407 48.658 62.558 24.070 1.00 0.00 0.174 HD ATOM 3850 2HH1 ARG A 407 47.392 62.152 22.909 1.00 0.00 0.174 HD ATOM 3851 NH2 ARG A 407 47.158 63.909 25.563 1.00 51.11 -0.235 N ATOM 3852 1HH2 ARG A 407 48.128 63.843 25.870 1.00 0.00 0.174 HD ATOM 3853 2HH2 ARG A 407 46.454 64.424 26.091 1.00 0.00 0.174 HD ATOM 3854 N ALA A 408 43.149 58.008 22.441 1.00 21.24 -0.338 N ATOM 3855 HN ALA A 408 43.945 57.702 23.001 1.00 0.00 0.164 HD ATOM 3856 CA ALA A 408 42.825 57.281 21.225 1.00 21.41 0.159 C ATOM 3857 C ALA A 408 41.550 56.454 21.441 1.00 22.07 0.251 C ATOM 3858 O ALA A 408 40.712 56.381 20.535 1.00 24.37 -0.271 OA ATOM 3859 CB ALA A 408 44.015 56.405 20.870 1.00 22.85 0.034 C ATOM 3860 N ILE A 409 41.352 55.862 22.620 1.00 23.29 -0.338 N ATOM 3861 HN ILE A 409 42.070 55.940 23.340 1.00 0.00 0.164 HD ATOM 3862 CA ILE A 409 40.134 55.104 22.909 1.00 21.36 0.159 C ATOM 3863 C ILE A 409 38.977 56.114 22.883 1.00 20.50 0.251 C ATOM 3864 O ILE A 409 38.074 55.907 22.066 1.00 24.09 -0.271 OA ATOM 3865 CB ILE A 409 40.103 54.448 24.309 1.00 23.17 0.029 C ATOM 3866 CG1 ILE A 409 41.363 53.642 24.607 1.00 24.96 0.002 C ATOM 3867 CG2 ILE A 409 38.901 53.535 24.359 1.00 24.45 0.002 C ATOM 3868 CD1 ILE A 409 41.666 52.423 23.801 1.00 25.54 0.000 C ATOM 3869 N SER A 410 38.989 57.201 23.656 1.00 18.82 -0.336 N ATOM 3870 HN SER A 410 39.806 57.381 24.240 1.00 0.00 0.164 HD ATOM 3871 CA SER A 410 37.878 58.139 23.695 1.00 22.72 0.189 C ATOM 3872 C SER A 410 37.574 58.730 22.315 1.00 21.62 0.254 C ATOM 3873 O SER A 410 36.390 58.843 21.977 1.00 23.65 -0.270 OA ATOM 3874 CB SER A 410 38.196 59.250 24.691 1.00 22.86 0.169 C ATOM 3875 OG SER A 410 39.473 59.759 24.347 1.00 36.83 -0.380 OA ATOM 3876 HG SER A 410 39.671 60.451 24.967 1.00 0.00 0.211 HD ATOM 3877 N THR A 411 38.569 59.071 21.506 1.00 18.63 -0.336 N ATOM 3878 HN THR A 411 39.534 58.996 21.827 1.00 0.00 0.164 HD ATOM 3879 CA THR A 411 38.288 59.550 20.165 1.00 20.22 0.186 C ATOM 3880 C THR A 411 37.672 58.429 19.295 1.00 19.64 0.253 C ATOM 3881 O THR A 411 36.702 58.694 18.561 1.00 17.29 -0.270 OA ATOM 3882 CB THR A 411 39.613 60.114 19.596 1.00 22.43 0.140 C ATOM 3883 OG1 THR A 411 40.059 61.202 20.423 1.00 29.58 -0.382 OA ATOM 3884 HG1 THR A 411 40.872 61.548 20.074 1.00 0.00 0.210 HD ATOM 3885 CG2 THR A 411 39.422 60.742 18.238 1.00 24.56 0.034 C ATOM 3886 N GLY A 412 38.118 57.175 19.409 1.00 17.93 -0.336 N ATOM 3887 HN GLY A 412 38.868 56.981 20.072 1.00 0.00 0.164 HD ATOM 3888 CA GLY A 412 37.573 56.067 18.619 1.00 16.19 0.189 C ATOM 3889 C GLY A 412 36.106 55.830 18.972 1.00 18.58 0.253 C ATOM 3890 O GLY A 412 35.229 55.710 18.097 1.00 19.27 -0.270 OA ATOM 3891 N VAL A 413 35.854 55.850 20.280 1.00 16.95 -0.337 N ATOM 3892 HN VAL A 413 36.651 55.935 20.911 1.00 0.00 0.164 HD ATOM 3893 CA VAL A 413 34.520 55.760 20.885 1.00 21.41 0.159 C ATOM 3894 C VAL A 413 33.625 56.878 20.361 1.00 25.19 0.251 C ATOM 3895 O VAL A 413 32.493 56.588 19.993 1.00 25.65 -0.271 OA ATOM 3896 CB VAL A 413 34.606 55.872 22.438 1.00 20.71 0.029 C ATOM 3897 CG1 VAL A 413 33.292 56.191 23.135 1.00 17.64 0.002 C ATOM 3898 CG2 VAL A 413 35.067 54.502 22.906 1.00 22.59 0.002 C ATOM 3899 N GLN A 414 34.110 58.114 20.309 1.00 27.69 -0.338 N ATOM 3900 HN GLN A 414 35.059 58.279 20.646 1.00 0.00 0.164 HD ATOM 3901 CA GLN A 414 33.347 59.249 19.791 1.00 33.38 0.160 C ATOM 3902 C GLN A 414 32.913 59.072 18.331 1.00 32.25 0.251 C ATOM 3903 O GLN A 414 31.758 59.319 17.982 1.00 34.36 -0.271 OA ATOM 3904 CB GLN A 414 34.187 60.516 19.890 1.00 37.41 0.042 C ATOM 3905 CG GLN A 414 33.396 61.720 20.325 1.00 44.62 0.090 C ATOM 3906 CD GLN A 414 33.137 61.677 21.817 1.00 48.66 0.227 C ATOM 3907 OE1 GLN A 414 33.963 62.185 22.582 1.00 51.48 -0.273 OA ATOM 3908 NE2 GLN A 414 32.015 61.109 22.247 1.00 46.89 -0.369 N ATOM 3909 1HE2 GLN A 414 31.333 60.689 21.615 1.00 0.00 0.159 HD ATOM 3910 2HE2 GLN A 414 31.841 61.080 23.252 1.00 0.00 0.159 HD ATOM 3911 N ALA A 415 33.872 58.672 17.505 1.00 29.48 -0.338 N ATOM 3912 HN ALA A 415 34.793 58.479 17.898 1.00 0.00 0.164 HD ATOM 3913 CA ALA A 415 33.689 58.493 16.075 1.00 26.95 0.159 C ATOM 3914 C ALA A 415 33.054 57.161 15.706 1.00 26.03 0.251 C ATOM 3915 O ALA A 415 32.762 56.971 14.528 1.00 28.42 -0.271 OA ATOM 3916 CB ALA A 415 35.053 58.641 15.425 1.00 28.21 0.034 C ATOM 3917 N GLY A 416 32.893 56.222 16.642 1.00 23.45 -0.336 N ATOM 3918 HN GLY A 416 33.245 56.410 17.581 1.00 0.00 0.164 HD ATOM 3919 CA GLY A 416 32.240 54.942 16.391 1.00 18.54 0.189 C ATOM 3920 C GLY A 416 33.101 53.879 15.719 1.00 18.39 0.253 C ATOM 3921 O GLY A 416 32.602 52.985 15.018 1.00 16.13 -0.270 OA ATOM 3922 N ILE A 417 34.410 53.963 15.893 1.00 19.09 -0.337 N ATOM 3923 HN ILE A 417 34.793 54.732 16.443 1.00 0.00 0.164 HD ATOM 3924 CA ILE A 417 35.310 52.982 15.317 1.00 17.67 0.160 C ATOM 3925 C ILE A 417 35.444 51.882 16.386 1.00 19.55 0.254 C ATOM 3926 O ILE A 417 35.756 52.157 17.559 1.00 21.96 -0.270 OA ATOM 3927 CB ILE A 417 36.701 53.631 14.961 1.00 19.72 0.029 C ATOM 3928 CG1 ILE A 417 36.644 54.381 13.618 1.00 21.71 0.002 C ATOM 3929 CG2 ILE A 417 37.735 52.537 14.738 1.00 19.78 0.002 C ATOM 3930 CD1 ILE A 417 35.802 55.637 13.526 1.00 26.97 0.000 C ATOM 3931 N PRO A 418 35.128 50.635 15.984 1.00 15.81 -0.312 N ATOM 3932 CA PRO A 418 35.171 49.487 16.874 1.00 17.35 0.163 C ATOM 3933 C PRO A 418 36.609 49.169 17.303 1.00 18.70 0.251 C ATOM 3934 O PRO A 418 37.496 48.975 16.449 1.00 19.40 -0.271 OA ATOM 3935 CB PRO A 418 34.466 48.421 16.039 1.00 16.14 0.034 C ATOM 3936 CG PRO A 418 34.960 48.731 14.652 1.00 10.62 0.027 C ATOM 3937 CD PRO A 418 34.693 50.200 14.633 1.00 16.48 0.105 C ATOM 3938 N MET A 419 36.893 49.146 18.597 1.00 14.68 -0.337 N ATOM 3939 HN MET A 419 36.164 49.362 19.277 1.00 0.00 0.164 HD ATOM 3940 CA MET A 419 38.234 48.816 19.060 1.00 16.20 0.160 C ATOM 3941 C MET A 419 38.198 47.665 20.058 1.00 21.62 0.254 C ATOM 3942 O MET A 419 38.721 47.840 21.156 1.00 22.19 -0.270 OA ATOM 3943 CB MET A 419 38.871 50.061 19.681 1.00 14.80 0.043 C ATOM 3944 CG MET A 419 39.057 51.147 18.637 1.00 17.33 0.060 C ATOM 3945 SD MET A 419 39.247 52.760 19.383 1.00 21.71 -0.139 SA ATOM 3946 CE MET A 419 37.715 52.785 20.305 1.00 8.55 0.069 C ATOM 3947 N PRO A 420 37.680 46.441 19.752 1.00 24.45 -0.312 N ATOM 3948 CA PRO A 420 37.538 45.355 20.757 1.00 20.98 0.163 C ATOM 3949 C PRO A 420 38.800 45.040 21.559 1.00 19.67 0.251 C ATOM 3950 O PRO A 420 38.755 44.835 22.769 1.00 20.80 -0.271 OA ATOM 3951 CB PRO A 420 37.006 44.150 19.940 1.00 20.42 0.034 C ATOM 3952 CG PRO A 420 37.433 44.481 18.557 1.00 18.92 0.027 C ATOM 3953 CD PRO A 420 37.183 45.962 18.443 1.00 19.17 0.105 C ATOM 3954 N CYS A 421 39.956 45.085 20.922 1.00 19.34 -0.337 N ATOM 3955 HN CYS A 421 39.978 45.323 19.931 1.00 0.00 0.164 HD ATOM 3956 CA CYS A 421 41.200 44.797 21.623 1.00 21.16 0.171 C ATOM 3957 C CYS A 421 41.850 45.970 22.325 1.00 19.82 0.252 C ATOM 3958 O CYS A 421 42.403 45.752 23.405 1.00 21.50 -0.271 OA ATOM 3959 CB CYS A 421 42.177 44.157 20.637 1.00 20.54 0.100 C ATOM 3960 SG CYS A 421 41.633 42.460 20.344 1.00 22.41 -0.080 SA ATOM 3961 N PHE A 422 41.740 47.185 21.786 1.00 16.79 -0.337 N ATOM 3962 HN PHE A 422 41.255 47.289 20.895 1.00 0.00 0.164 HD ATOM 3963 CA PHE A 422 42.293 48.371 22.433 1.00 15.59 0.164 C ATOM 3964 C PHE A 422 41.494 48.655 23.700 1.00 16.85 0.251 C ATOM 3965 O PHE A 422 42.089 48.967 24.745 1.00 21.01 -0.271 OA ATOM 3966 CB PHE A 422 42.206 49.633 21.565 1.00 16.06 0.058 C ATOM 3967 CG PHE A 422 43.320 49.936 20.568 1.00 20.76 -0.020 A ATOM 3968 CD1 PHE A 422 44.376 49.045 20.298 1.00 19.50 -0.004 A ATOM 3969 CD2 PHE A 422 43.283 51.147 19.835 1.00 23.30 -0.004 A ATOM 3970 CE1 PHE A 422 45.351 49.340 19.343 1.00 15.92 0.000 A ATOM 3971 CE2 PHE A 422 44.267 51.436 18.877 1.00 21.99 0.000 A ATOM 3972 CZ PHE A 422 45.300 50.529 18.633 1.00 18.31 0.000 A ATOM 3973 N THR A 423 40.174 48.493 23.661 1.00 12.49 -0.336 N ATOM 3974 HN THR A 423 39.738 48.160 22.801 1.00 0.00 0.164 HD ATOM 3975 CA THR A 423 39.342 48.780 24.814 1.00 15.57 0.186 C ATOM 3976 C THR A 423 39.537 47.723 25.895 1.00 17.94 0.253 C ATOM 3977 O THR A 423 39.742 48.106 27.065 1.00 19.20 -0.270 OA ATOM 3978 CB THR A 423 37.857 48.839 24.427 1.00 14.97 0.140 C ATOM 3979 OG1 THR A 423 37.479 47.679 23.667 1.00 20.73 -0.382 OA ATOM 3980 HG1 THR A 423 36.560 47.715 23.428 1.00 0.00 0.210 HD ATOM 3981 CG2 THR A 423 37.614 50.093 23.610 1.00 17.60 0.034 C ATOM 3982 N THR A 424 39.563 46.432 25.508 1.00 14.34 -0.336 N ATOM 3983 HN THR A 424 39.476 46.185 24.522 1.00 0.00 0.164 HD ATOM 3984 CA THR A 424 39.717 45.392 26.522 1.00 14.63 0.186 C ATOM 3985 C THR A 424 41.092 45.491 27.182 1.00 13.85 0.253 C ATOM 3986 O THR A 424 41.180 45.208 28.378 1.00 15.76 -0.270 OA ATOM 3987 CB THR A 424 39.469 43.942 25.902 1.00 14.76 0.140 C ATOM 3988 OG1 THR A 424 39.259 43.048 27.009 1.00 12.94 -0.382 OA ATOM 3989 HG1 THR A 424 38.554 43.380 27.552 1.00 0.00 0.210 HD ATOM 3990 CG2 THR A 424 40.602 43.409 25.030 1.00 7.32 0.034 C ATOM 3991 N ALA A 425 42.130 45.966 26.497 1.00 8.82 -0.337 N ATOM 3992 HN ALA A 425 42.010 46.235 25.520 1.00 0.00 0.164 HD ATOM 3993 CA ALA A 425 43.439 46.106 27.131 1.00 11.76 0.159 C ATOM 3994 C ALA A 425 43.390 47.188 28.204 1.00 11.46 0.251 C ATOM 3995 O ALA A 425 43.935 46.985 29.286 1.00 7.45 -0.271 OA ATOM 3996 CB ALA A 425 44.474 46.457 26.081 1.00 11.55 0.034 C ATOM 3997 N LEU A 426 42.702 48.307 27.948 1.00 17.99 -0.338 N ATOM 3998 HN LEU A 426 42.229 48.414 27.051 1.00 0.00 0.164 HD ATOM 3999 CA LEU A 426 42.621 49.372 28.936 1.00 19.75 0.159 C ATOM 4000 C LEU A 426 41.770 48.866 30.082 1.00 18.83 0.251 C ATOM 4001 O LEU A 426 42.222 49.045 31.216 1.00 23.25 -0.271 OA ATOM 4002 CB LEU A 426 41.992 50.661 28.358 1.00 19.97 0.032 C ATOM 4003 CG LEU A 426 42.138 51.941 29.220 1.00 19.52 0.002 C ATOM 4004 CD1 LEU A 426 43.599 52.190 29.563 1.00 16.64 0.000 C ATOM 4005 CD2 LEU A 426 41.598 53.126 28.455 1.00 16.92 0.000 C ATOM 4006 N SER A 427 40.634 48.214 29.847 1.00 17.77 -0.336 N ATOM 4007 HN SER A 427 40.325 48.118 28.880 1.00 0.00 0.164 HD ATOM 4008 CA SER A 427 39.802 47.626 30.901 1.00 18.54 0.189 C ATOM 4009 C SER A 427 40.568 46.682 31.833 1.00 18.28 0.254 C ATOM 4010 O SER A 427 40.448 46.793 33.062 1.00 20.59 -0.270 OA ATOM 4011 CB SER A 427 38.660 46.881 30.237 1.00 22.23 0.169 C ATOM 4012 OG SER A 427 37.939 47.721 29.342 1.00 24.29 -0.380 OA ATOM 4013 HG SER A 427 37.224 47.254 28.926 1.00 0.00 0.211 HD ATOM 4014 N PHE A 428 41.386 45.812 31.256 1.00 19.34 -0.337 N ATOM 4015 HN PHE A 428 41.427 45.788 30.237 1.00 0.00 0.164 HD ATOM 4016 CA PHE A 428 42.229 44.890 32.004 1.00 20.19 0.164 C ATOM 4017 C PHE A 428 43.257 45.717 32.768 1.00 20.30 0.251 C ATOM 4018 O PHE A 428 43.404 45.483 33.959 1.00 21.54 -0.271 OA ATOM 4019 CB PHE A 428 42.950 43.912 31.064 1.00 17.68 0.058 C ATOM 4020 CG PHE A 428 43.780 42.908 31.809 1.00 16.51 -0.020 A ATOM 4021 CD1 PHE A 428 43.161 41.834 32.471 1.00 19.18 -0.004 A ATOM 4022 CD2 PHE A 428 45.163 43.102 31.962 1.00 18.70 -0.004 A ATOM 4023 CE1 PHE A 428 43.915 40.981 33.271 1.00 15.31 0.000 A ATOM 4024 CE2 PHE A 428 45.910 42.246 32.762 1.00 17.14 0.000 A ATOM 4025 CZ PHE A 428 45.283 41.186 33.419 1.00 19.19 0.000 A ATOM 4026 N TYR A 429 43.947 46.668 32.154 1.00 20.63 -0.337 N ATOM 4027 HN TYR A 429 43.781 46.819 31.159 1.00 0.00 0.164 HD ATOM 4028 CA TYR A 429 44.932 47.510 32.826 1.00 20.33 0.164 C ATOM 4029 C TYR A 429 44.354 48.208 34.065 1.00 20.33 0.251 C ATOM 4030 O TYR A 429 44.925 48.106 35.159 1.00 21.53 -0.271 OA ATOM 4031 CB TYR A 429 45.473 48.583 31.875 1.00 17.11 0.058 C ATOM 4032 CG TYR A 429 46.609 49.351 32.529 1.00 21.30 -0.020 A ATOM 4033 CD1 TYR A 429 47.734 48.648 33.013 1.00 21.39 -0.002 A ATOM 4034 CD2 TYR A 429 46.469 50.718 32.843 1.00 21.09 -0.002 A ATOM 4035 CE1 TYR A 429 48.704 49.294 33.786 1.00 24.81 0.024 A ATOM 4036 CE2 TYR A 429 47.430 51.367 33.615 1.00 24.70 0.024 A ATOM 4037 CZ TYR A 429 48.544 50.651 34.099 1.00 25.20 0.089 A ATOM 4038 OH TYR A 429 49.473 51.280 34.919 1.00 23.89 -0.359 OA ATOM 4039 HH TYR A 429 49.365 52.200 35.131 1.00 0.00 0.217 HD ATOM 4040 N ASP A 430 43.222 48.873 33.919 1.00 14.57 -0.337 N ATOM 4041 HN ASP A 430 42.795 48.932 32.994 1.00 0.00 0.164 HD ATOM 4042 CA ASP A 430 42.571 49.522 35.041 1.00 19.73 0.170 C ATOM 4043 C ASP A 430 41.988 48.526 36.052 1.00 19.94 0.252 C ATOM 4044 O ASP A 430 41.887 48.846 37.247 1.00 21.01 -0.271 OA ATOM 4045 CB ASP A 430 41.473 50.456 34.506 1.00 19.30 0.129 C ATOM 4046 CG ASP A 430 41.978 51.672 33.741 1.00 21.96 0.188 C ATOM 4047 OD1 ASP A 430 43.127 52.118 33.965 1.00 22.17 -0.647 OA ATOM 4048 OD2 ASP A 430 41.215 52.190 32.902 1.00 21.59 -0.647 OA ATOM 4049 N GLY A 431 41.622 47.331 35.594 1.00 18.82 -0.336 N ATOM 4050 HN GLY A 431 41.703 47.145 34.594 1.00 0.00 0.164 HD ATOM 4051 CA GLY A 431 41.112 46.282 36.458 1.00 16.68 0.189 C ATOM 4052 C GLY A 431 42.204 45.683 37.318 1.00 12.64 0.253 C ATOM 4053 O GLY A 431 42.028 45.556 38.524 1.00 11.76 -0.270 OA ATOM 4054 N TYR A 432 43.357 45.431 36.718 1.00 12.08 -0.337 N ATOM 4055 HN TYR A 432 43.453 45.687 35.735 1.00 0.00 0.164 HD ATOM 4056 CA TYR A 432 44.496 44.809 37.379 1.00 16.87 0.164 C ATOM 4057 C TYR A 432 45.115 45.739 38.411 1.00 18.04 0.251 C ATOM 4058 O TYR A 432 45.603 45.272 39.429 1.00 22.52 -0.271 OA ATOM 4059 CB TYR A 432 45.547 44.412 36.313 1.00 19.21 0.058 C ATOM 4060 CG TYR A 432 46.690 43.518 36.791 1.00 20.85 -0.020 A ATOM 4061 CD1 TYR A 432 46.428 42.177 37.158 1.00 22.33 -0.002 A ATOM 4062 CD2 TYR A 432 48.024 43.982 36.866 1.00 19.76 -0.002 A ATOM 4063 CE1 TYR A 432 47.451 41.339 37.608 1.00 17.54 0.024 A ATOM 4064 CE2 TYR A 432 49.055 43.142 37.311 1.00 18.89 0.024 A ATOM 4065 CZ TYR A 432 48.761 41.815 37.671 1.00 18.94 0.089 A ATOM 4066 OH TYR A 432 49.748 40.948 38.124 1.00 21.34 -0.359 OA ATOM 4067 HH TYR A 432 49.549 40.051 38.367 1.00 0.00 0.217 HD ATOM 4068 N ARG A 433 45.138 47.022 38.063 1.00 19.74 -0.338 N ATOM 4069 HN ARG A 433 44.815 47.252 37.123 1.00 0.00 0.164 HD ATOM 4070 CA ARG A 433 45.584 48.135 38.902 1.00 17.95 0.159 C ATOM 4071 C ARG A 433 44.792 48.231 40.199 1.00 20.36 0.251 C ATOM 4072 O ARG A 433 45.328 48.654 41.214 1.00 26.49 -0.271 OA ATOM 4073 CB ARG A 433 45.352 49.523 38.280 1.00 14.97 0.034 C ATOM 4074 CG ARG A 433 46.169 50.190 37.201 1.00 18.90 0.027 C ATOM 4075 CD ARG A 433 45.378 51.387 36.659 1.00 14.16 0.116 C ATOM 4076 NE ARG A 433 45.028 52.307 37.729 1.00 15.45 -0.212 N ATOM 4077 HE ARG A 433 45.625 52.298 38.556 1.00 0.00 0.178 HD ATOM 4078 CZ ARG A 433 44.003 53.162 37.736 1.00 20.89 0.666 C ATOM 4079 NH1 ARG A 433 43.151 53.294 36.726 1.00 18.50 -0.235 N ATOM 4080 1HH1 ARG A 433 43.295 52.713 35.900 1.00 0.00 0.174 HD ATOM 4081 2HH1 ARG A 433 42.368 53.947 36.731 1.00 0.00 0.174 HD ATOM 4082 NH2 ARG A 433 43.817 53.914 38.806 1.00 26.05 -0.235 N ATOM 4083 1HH2 ARG A 433 44.471 53.813 39.582 1.00 0.00 0.174 HD ATOM 4084 2HH2 ARG A 433 43.034 54.567 38.811 1.00 0.00 0.174 HD ATOM 4085 N HIS A 434 43.491 47.992 40.185 1.00 22.68 -0.337 N ATOM 4086 HN HIS A 434 43.062 47.580 39.356 1.00 0.00 0.164 HD ATOM 4087 CA HIS A 434 42.664 48.312 41.343 1.00 20.50 0.165 C ATOM 4088 C HIS A 434 42.713 47.221 42.400 1.00 20.43 0.251 C ATOM 4089 O HIS A 434 42.392 46.065 42.109 1.00 21.05 -0.271 OA ATOM 4090 CB HIS A 434 41.210 48.523 40.884 1.00 21.27 0.077 C ATOM 4091 CG HIS A 434 40.875 49.886 40.396 1.00 19.20 0.054 A ATOM 4092 ND1 HIS A 434 41.303 50.441 39.221 1.00 19.66 -0.340 N ATOM 4093 HD1 HIS A 434 41.938 49.982 38.568 1.00 0.00 0.167 HD ATOM 4094 CD2 HIS A 434 40.067 50.815 40.943 1.00 21.13 0.086 A ATOM 4095 CE1 HIS A 434 40.793 51.643 39.038 1.00 23.58 0.151 A ATOM 4096 NE2 HIS A 434 40.039 51.885 40.083 1.00 21.93 -0.336 N ATOM 4097 HE2 HIS A 434 39.509 52.743 40.235 1.00 0.00 0.168 HD ATOM 4098 N ALA A 435 43.111 47.635 43.603 1.00 19.87 -0.338 N ATOM 4099 HN ALA A 435 43.374 48.614 43.712 1.00 0.00 0.164 HD ATOM 4100 CA ALA A 435 43.192 46.760 44.781 1.00 21.12 0.159 C ATOM 4101 C ALA A 435 41.785 46.306 45.220 1.00 23.26 0.251 C ATOM 4102 O ALA A 435 41.598 45.172 45.670 1.00 25.66 -0.271 OA ATOM 4103 CB ALA A 435 43.885 47.523 45.914 1.00 14.88 0.034 C ATOM 4104 N MET A 436 40.814 47.208 45.098 1.00 22.33 -0.337 N ATOM 4105 HN MET A 436 41.059 48.135 44.749 1.00 0.00 0.164 HD ATOM 4106 CA MET A 436 39.432 46.947 45.432 1.00 21.60 0.160 C ATOM 4107 C MET A 436 38.699 47.113 44.106 1.00 23.62 0.251 C ATOM 4108 O MET A 436 38.863 48.144 43.436 1.00 25.31 -0.271 OA ATOM 4109 CB MET A 436 38.929 47.972 46.429 1.00 24.84 0.043 C ATOM 4110 CG MET A 436 37.543 47.646 46.962 1.00 27.48 0.060 C ATOM 4111 SD MET A 436 37.590 46.082 47.851 1.00 26.41 -0.139 SA ATOM 4112 CE MET A 436 35.857 45.784 48.200 1.00 26.92 0.069 C ATOM 4113 N LEU A 437 37.906 46.120 43.734 1.00 24.29 -0.338 N ATOM 4114 HN LEU A 437 37.823 45.334 44.379 1.00 0.00 0.164 HD ATOM 4115 CA LEU A 437 37.131 46.033 42.485 1.00 22.34 0.160 C ATOM 4116 C LEU A 437 35.693 45.717 42.864 1.00 22.56 0.254 C ATOM 4117 O LEU A 437 35.485 45.071 43.892 1.00 25.24 -0.270 OA ATOM 4118 CB LEU A 437 37.636 44.899 41.571 1.00 16.40 0.032 C ATOM 4119 CG LEU A 437 38.815 45.114 40.619 1.00 17.78 0.002 C ATOM 4120 CD1 LEU A 437 39.137 43.782 39.962 1.00 14.07 0.000 C ATOM 4121 CD2 LEU A 437 38.470 46.183 39.570 1.00 12.60 0.000 C ATOM 4122 N PRO A 438 34.665 46.069 42.076 1.00 25.09 -0.312 N ATOM 4123 CA PRO A 438 33.267 45.924 42.499 1.00 23.28 0.163 C ATOM 4124 C PRO A 438 32.749 44.483 42.409 1.00 22.70 0.251 C ATOM 4125 O PRO A 438 31.544 44.247 42.347 1.00 22.95 -0.271 OA ATOM 4126 CB PRO A 438 32.569 46.946 41.597 1.00 24.34 0.034 C ATOM 4127 CG PRO A 438 33.283 46.677 40.310 1.00 25.66 0.027 C ATOM 4128 CD PRO A 438 34.725 46.645 40.707 1.00 25.80 0.105 C ATOM 4129 N ALA A 439 33.630 43.476 42.467 1.00 20.13 -0.338 N ATOM 4130 HN ALA A 439 34.622 43.692 42.567 1.00 0.00 0.164 HD ATOM 4131 CA ALA A 439 33.217 42.083 42.392 1.00 18.06 0.159 C ATOM 4132 C ALA A 439 32.618 41.635 43.732 1.00 20.17 0.251 C ATOM 4133 O ALA A 439 32.003 40.573 43.855 1.00 22.18 -0.271 OA ATOM 4134 CB ALA A 439 34.415 41.270 42.053 1.00 18.23 0.034 C ATOM 4135 N ASN A 440 32.747 42.446 44.766 1.00 20.20 -0.337 N ATOM 4136 HN ASN A 440 33.304 43.295 44.665 1.00 0.00 0.164 HD ATOM 4137 CA ASN A 440 32.116 42.161 46.045 1.00 21.47 0.169 C ATOM 4138 C ASN A 440 30.609 42.315 45.852 1.00 21.40 0.251 C ATOM 4139 O ASN A 440 29.850 41.528 46.438 1.00 23.62 -0.271 OA ATOM 4140 CB ASN A 440 32.632 43.120 47.143 1.00 22.61 0.119 C ATOM 4141 CG ASN A 440 32.517 44.605 46.919 1.00 25.02 0.230 C ATOM 4142 OD1 ASN A 440 32.471 45.084 45.789 1.00 25.87 -0.273 OA ATOM 4143 ND2 ASN A 440 32.535 45.355 47.992 1.00 30.37 -0.369 N ATOM 4144 1HD2 ASN A 440 32.573 44.957 48.930 1.00 0.00 0.159 HD ATOM 4145 2HD2 ASN A 440 32.457 46.361 47.840 1.00 0.00 0.159 HD ATOM 4146 N LEU A 441 30.157 43.213 44.974 1.00 17.97 -0.338 N ATOM 4147 HN LEU A 441 30.809 43.839 44.502 1.00 0.00 0.164 HD ATOM 4148 CA LEU A 441 28.734 43.297 44.692 1.00 19.11 0.159 C ATOM 4149 C LEU A 441 28.298 41.978 44.058 1.00 19.40 0.251 C ATOM 4150 O LEU A 441 27.286 41.465 44.527 1.00 25.30 -0.271 OA ATOM 4151 CB LEU A 441 28.448 44.483 43.763 1.00 17.91 0.032 C ATOM 4152 CG LEU A 441 26.999 44.828 43.415 1.00 17.95 0.002 C ATOM 4153 CD1 LEU A 441 26.186 45.106 44.666 1.00 18.77 0.000 C ATOM 4154 CD2 LEU A 441 27.002 46.048 42.527 1.00 15.35 0.000 C ATOM 4155 N ILE A 442 29.039 41.380 43.119 1.00 19.88 -0.338 N ATOM 4156 HN ILE A 442 29.882 41.854 42.797 1.00 0.00 0.164 HD ATOM 4157 CA ILE A 442 28.706 40.077 42.525 1.00 19.57 0.159 C ATOM 4158 C ILE A 442 28.613 38.988 43.589 1.00 21.02 0.251 C ATOM 4159 O ILE A 442 27.676 38.176 43.550 1.00 21.24 -0.271 OA ATOM 4160 CB ILE A 442 29.774 39.679 41.438 1.00 20.26 0.029 C ATOM 4161 CG1 ILE A 442 29.423 40.561 40.218 1.00 19.77 0.002 C ATOM 4162 CG2 ILE A 442 29.800 38.171 41.102 1.00 13.20 0.002 C ATOM 4163 CD1 ILE A 442 30.353 40.493 39.056 1.00 24.19 0.000 C ATOM 4164 N GLN A 443 29.549 38.990 44.537 1.00 18.90 -0.338 N ATOM 4165 HN GLN A 443 30.310 39.667 44.493 1.00 0.00 0.164 HD ATOM 4166 CA GLN A 443 29.496 38.033 45.638 1.00 20.38 0.160 C ATOM 4167 C GLN A 443 28.269 38.264 46.538 1.00 22.17 0.251 C ATOM 4168 O GLN A 443 27.667 37.263 46.961 1.00 22.07 -0.271 OA ATOM 4169 CB GLN A 443 30.776 38.125 46.451 1.00 19.51 0.042 C ATOM 4170 CG GLN A 443 31.930 37.383 45.790 1.00 24.74 0.090 C ATOM 4171 CD GLN A 443 31.799 35.859 45.797 1.00 27.99 0.227 C ATOM 4172 OE1 GLN A 443 31.429 35.226 44.804 1.00 28.00 -0.273 OA ATOM 4173 NE2 GLN A 443 32.125 35.232 46.918 1.00 27.05 -0.369 N ATOM 4174 1HE2 GLN A 443 32.431 35.755 47.739 1.00 0.00 0.159 HD ATOM 4175 2HE2 GLN A 443 32.038 34.216 46.923 1.00 0.00 0.159 HD ATOM 4176 N ALA A 444 27.854 39.520 46.776 1.00 19.54 -0.338 N ATOM 4177 HN ALA A 444 28.379 40.289 46.359 1.00 0.00 0.164 HD ATOM 4178 CA ALA A 444 26.690 39.845 47.600 1.00 19.32 0.159 C ATOM 4179 C ALA A 444 25.425 39.368 46.870 1.00 23.39 0.251 C ATOM 4180 O ALA A 444 24.561 38.721 47.487 1.00 27.66 -0.271 OA ATOM 4181 CB ALA A 444 26.630 41.344 47.846 1.00 13.25 0.034 C ATOM 4182 N GLN A 445 25.367 39.584 45.555 1.00 21.20 -0.338 N ATOM 4183 HN GLN A 445 26.142 40.084 45.120 1.00 0.00 0.164 HD ATOM 4184 CA GLN A 445 24.267 39.152 44.698 1.00 19.74 0.160 C ATOM 4185 C GLN A 445 24.123 37.633 44.723 1.00 23.84 0.251 C ATOM 4186 O GLN A 445 23.046 37.133 45.046 1.00 28.33 -0.271 OA ATOM 4187 CB GLN A 445 24.536 39.644 43.288 1.00 19.94 0.042 C ATOM 4188 CG GLN A 445 24.327 41.155 43.138 1.00 17.55 0.090 C ATOM 4189 CD GLN A 445 24.750 41.721 41.792 1.00 18.43 0.227 C ATOM 4190 OE1 GLN A 445 25.615 41.150 41.124 1.00 16.56 -0.273 OA ATOM 4191 NE2 GLN A 445 24.179 42.850 41.383 1.00 14.73 -0.369 N ATOM 4192 1HE2 GLN A 445 24.463 43.230 40.480 1.00 0.00 0.159 HD ATOM 4193 2HE2 GLN A 445 23.463 43.322 41.936 1.00 0.00 0.159 HD ATOM 4194 N ARG A 446 25.190 36.877 44.467 1.00 23.31 -0.338 N ATOM 4195 HN ARG A 446 26.067 37.345 44.239 1.00 0.00 0.164 HD ATOM 4196 CA ARG A 446 25.175 35.417 44.494 1.00 26.86 0.159 C ATOM 4197 C ARG A 446 24.706 34.803 45.822 1.00 29.56 0.251 C ATOM 4198 O ARG A 446 24.241 33.644 45.869 1.00 25.71 -0.271 OA ATOM 4199 CB ARG A 446 26.582 34.933 44.172 1.00 27.67 0.034 C ATOM 4200 CG ARG A 446 26.792 34.599 42.710 1.00 28.93 0.027 C ATOM 4201 CD ARG A 446 28.250 34.624 42.300 1.00 29.90 0.116 C ATOM 4202 NE ARG A 446 29.169 33.915 43.195 1.00 33.12 -0.212 N ATOM 4203 HE ARG A 446 29.777 34.500 43.768 1.00 0.00 0.178 HD ATOM 4204 CZ ARG A 446 29.308 32.593 43.352 1.00 35.92 0.666 C ATOM 4205 NH1 ARG A 446 28.587 31.722 42.672 1.00 37.27 -0.235 N ATOM 4206 1HH1 ARG A 446 27.916 32.085 41.995 1.00 0.00 0.174 HD ATOM 4207 2HH1 ARG A 446 28.693 30.715 42.792 1.00 0.00 0.174 HD ATOM 4208 NH2 ARG A 446 30.182 32.121 44.233 1.00 39.95 -0.235 N ATOM 4209 1HH2 ARG A 446 30.739 32.794 44.759 1.00 0.00 0.174 HD ATOM 4210 2HH2 ARG A 446 30.288 31.114 44.353 1.00 0.00 0.174 HD ATOM 4211 N ASP A 447 24.921 35.560 46.908 1.00 29.39 -0.337 N ATOM 4212 HN ASP A 447 25.355 36.476 46.794 1.00 0.00 0.164 HD ATOM 4213 CA ASP A 447 24.557 35.118 48.235 1.00 29.07 0.170 C ATOM 4214 C ASP A 447 23.092 35.422 48.502 1.00 33.06 0.252 C ATOM 4215 O ASP A 447 22.459 34.599 49.177 1.00 35.21 -0.271 OA ATOM 4216 CB ASP A 447 25.428 35.802 49.272 1.00 30.00 0.129 C ATOM 4217 CG ASP A 447 25.337 35.124 50.628 1.00 32.77 0.188 C ATOM 4218 OD1 ASP A 447 25.488 33.885 50.692 1.00 28.93 -0.647 OA ATOM 4219 OD2 ASP A 447 25.090 35.828 51.632 1.00 31.57 -0.647 OA ATOM 4220 N TYR A 448 22.574 36.519 47.948 1.00 33.71 -0.337 N ATOM 4221 HN TYR A 448 23.200 37.137 47.431 1.00 0.00 0.164 HD ATOM 4222 CA TYR A 448 21.168 36.887 48.038 1.00 30.98 0.164 C ATOM 4223 C TYR A 448 20.387 35.866 47.231 1.00 30.25 0.251 C ATOM 4224 O TYR A 448 19.422 35.324 47.773 1.00 33.16 -0.271 OA ATOM 4225 CB TYR A 448 20.911 38.297 47.455 1.00 32.43 0.058 C ATOM 4226 CG TYR A 448 19.595 39.017 47.765 1.00 35.84 -0.020 A ATOM 4227 CD1 TYR A 448 18.312 38.424 47.593 1.00 35.20 -0.002 A ATOM 4228 CD2 TYR A 448 19.647 40.347 48.220 1.00 36.24 -0.002 A ATOM 4229 CE1 TYR A 448 17.131 39.130 47.867 1.00 33.89 0.024 A ATOM 4230 CE2 TYR A 448 18.475 41.061 48.498 1.00 40.09 0.024 A ATOM 4231 CZ TYR A 448 17.212 40.455 48.323 1.00 38.63 0.089 A ATOM 4232 OH TYR A 448 16.052 41.162 48.634 1.00 42.84 -0.359 OA ATOM 4233 HH TYR A 448 16.107 42.059 48.943 1.00 0.00 0.217 HD ATOM 4234 N PHE A 449 20.789 35.492 46.019 1.00 31.77 -0.337 N ATOM 4235 HN PHE A 449 21.705 35.741 45.645 1.00 0.00 0.164 HD ATOM 4236 CA PHE A 449 19.821 34.697 45.262 1.00 29.84 0.164 C ATOM 4237 C PHE A 449 20.146 33.195 45.187 1.00 32.48 0.251 C ATOM 4238 O PHE A 449 19.296 32.388 44.778 1.00 37.76 -0.271 OA ATOM 4239 CB PHE A 449 19.671 35.263 43.811 1.00 25.24 0.058 C ATOM 4240 CG PHE A 449 20.848 35.267 42.861 1.00 20.18 -0.020 A ATOM 4241 CD1 PHE A 449 21.420 34.084 42.355 1.00 21.12 -0.004 A ATOM 4242 CD2 PHE A 449 21.351 36.487 42.418 1.00 18.70 -0.004 A ATOM 4243 CE1 PHE A 449 22.468 34.112 41.433 1.00 19.63 0.000 A ATOM 4244 CE2 PHE A 449 22.393 36.535 41.497 1.00 17.17 0.000 A ATOM 4245 CZ PHE A 449 22.945 35.350 41.010 1.00 17.34 0.000 A ATOM 4246 N GLY A 450 21.370 32.802 45.532 1.00 31.07 -0.336 N ATOM 4247 HN GLY A 450 22.062 33.480 45.850 1.00 0.00 0.164 HD ATOM 4248 CA GLY A 450 21.702 31.392 45.447 1.00 29.20 0.189 C ATOM 4249 C GLY A 450 22.521 30.894 46.607 1.00 28.44 0.253 C ATOM 4250 O GLY A 450 23.211 29.878 46.437 1.00 30.03 -0.270 OA ATOM 4251 N ALA A 451 22.488 31.685 47.689 1.00 23.78 -0.337 N ATOM 4252 HN ALA A 451 21.953 32.550 47.613 1.00 0.00 0.164 HD ATOM 4253 CA ALA A 451 23.144 31.425 48.963 1.00 22.73 0.159 C ATOM 4254 C ALA A 451 24.573 30.909 48.855 1.00 23.80 0.251 C ATOM 4255 O ALA A 451 25.014 30.132 49.695 1.00 28.07 -0.271 OA ATOM 4256 CB ALA A 451 22.267 30.439 49.742 1.00 25.97 0.034 C ATOM 4257 N HIS A 452 25.341 31.426 47.897 1.00 22.08 -0.337 N ATOM 4258 HN HIS A 452 24.979 32.189 47.324 1.00 0.00 0.164 HD ATOM 4259 CA HIS A 452 26.691 30.923 47.650 1.00 22.40 0.165 C ATOM 4260 C HIS A 452 27.819 31.184 48.652 1.00 24.01 0.251 C ATOM 4261 O HIS A 452 28.849 30.519 48.531 1.00 26.56 -0.271 OA ATOM 4262 CB HIS A 452 27.131 31.412 46.277 1.00 22.75 0.077 C ATOM 4263 CG HIS A 452 26.334 30.747 45.213 1.00 23.98 0.054 A ATOM 4264 ND1 HIS A 452 26.330 29.383 45.137 1.00 25.06 -0.340 N ATOM 4265 HD1 HIS A 452 26.913 28.769 45.706 1.00 0.00 0.167 HD ATOM 4266 CD2 HIS A 452 25.436 31.186 44.301 1.00 25.13 0.086 A ATOM 4267 CE1 HIS A 452 25.482 28.975 44.240 1.00 25.15 0.151 A ATOM 4268 NE2 HIS A 452 24.923 30.056 43.713 1.00 28.45 -0.336 N ATOM 4269 HE2 HIS A 452 24.215 30.049 42.978 1.00 0.00 0.168 HD ATOM 4270 N THR A 453 27.554 32.051 49.624 1.00 21.90 -0.336 N ATOM 4271 HN THR A 453 26.598 32.408 49.624 1.00 0.00 0.164 HD ATOM 4272 CA THR A 453 28.403 32.583 50.699 1.00 21.34 0.186 C ATOM 4273 C THR A 453 29.524 33.532 50.293 1.00 25.61 0.253 C ATOM 4274 O THR A 453 29.955 33.586 49.133 1.00 31.20 -0.270 OA ATOM 4275 CB THR A 453 29.053 31.459 51.610 1.00 17.76 0.140 C ATOM 4276 OG1 THR A 453 29.898 30.512 50.945 1.00 23.91 -0.382 OA ATOM 4277 HG1 THR A 453 30.287 29.839 51.491 1.00 0.00 0.210 HD ATOM 4278 CG2 THR A 453 27.902 30.742 52.258 1.00 12.51 0.034 C ATOM 4279 N TYR A 454 29.987 34.334 51.248 1.00 26.68 -0.337 N ATOM 4280 HN TYR A 454 29.610 34.260 52.193 1.00 0.00 0.164 HD ATOM 4281 CA TYR A 454 31.025 35.317 50.965 1.00 25.66 0.164 C ATOM 4282 C TYR A 454 32.019 35.427 52.126 1.00 25.96 0.251 C ATOM 4283 O TYR A 454 31.730 34.985 53.236 1.00 22.71 -0.271 OA ATOM 4284 CB TYR A 454 30.335 36.671 50.667 1.00 24.72 0.058 C ATOM 4285 CG TYR A 454 29.650 37.345 51.841 1.00 24.18 -0.020 A ATOM 4286 CD1 TYR A 454 30.390 38.190 52.701 1.00 28.14 -0.002 A ATOM 4287 CD2 TYR A 454 28.324 37.065 52.183 1.00 25.96 -0.002 A ATOM 4288 CE1 TYR A 454 29.836 38.724 53.860 1.00 26.96 0.024 A ATOM 4289 CE2 TYR A 454 27.752 37.593 53.344 1.00 25.98 0.024 A ATOM 4290 CZ TYR A 454 28.516 38.415 54.169 1.00 27.68 0.089 A ATOM 4291 OH TYR A 454 27.980 38.919 55.328 1.00 35.24 -0.359 OA ATOM 4292 HH TYR A 454 27.078 38.708 55.539 1.00 0.00 0.217 HD ATOM 4293 N GLU A 455 33.171 35.989 51.822 1.00 28.53 -0.338 N ATOM 4294 HN GLU A 455 33.310 36.275 50.853 1.00 0.00 0.164 HD ATOM 4295 CA GLU A 455 34.259 36.235 52.752 1.00 30.71 0.160 C ATOM 4296 C GLU A 455 34.255 37.709 53.103 1.00 32.58 0.251 C ATOM 4297 O GLU A 455 33.904 38.562 52.272 1.00 34.17 -0.271 OA ATOM 4298 CB GLU A 455 35.618 35.982 52.157 1.00 31.17 0.043 C ATOM 4299 CG GLU A 455 35.973 34.591 51.760 1.00 36.32 0.100 C ATOM 4300 CD GLU A 455 37.197 34.607 50.868 1.00 40.82 0.185 C ATOM 4301 OE1 GLU A 455 37.096 35.075 49.707 1.00 44.99 -0.647 OA ATOM 4302 OE2 GLU A 455 38.262 34.156 51.327 1.00 39.88 -0.647 OA ATOM 4303 N LEU A 456 34.715 37.958 54.318 1.00 32.97 -0.338 N ATOM 4304 HN LEU A 456 34.941 37.167 54.921 1.00 0.00 0.164 HD ATOM 4305 CA LEU A 456 34.914 39.296 54.836 1.00 29.88 0.159 C ATOM 4306 C LEU A 456 36.299 39.659 54.337 1.00 25.82 0.251 C ATOM 4307 O LEU A 456 37.184 38.822 54.170 1.00 24.36 -0.271 OA ATOM 4308 CB LEU A 456 34.825 39.217 56.366 1.00 33.02 0.032 C ATOM 4309 CG LEU A 456 33.614 39.800 57.166 1.00 32.95 0.002 C ATOM 4310 CD1 LEU A 456 32.358 39.828 56.321 1.00 27.75 0.000 C ATOM 4311 CD2 LEU A 456 33.484 39.010 58.463 1.00 36.31 0.000 C ATOM 4312 N LEU A 457 36.506 40.917 54.069 1.00 30.33 -0.338 N ATOM 4313 HN LEU A 457 35.755 41.589 54.228 1.00 0.00 0.164 HD ATOM 4314 CA LEU A 457 37.786 41.391 53.546 1.00 33.02 0.159 C ATOM 4315 C LEU A 457 38.902 41.179 54.574 1.00 38.33 0.251 C ATOM 4316 O LEU A 457 40.045 40.956 54.162 1.00 40.33 -0.271 OA ATOM 4317 CB LEU A 457 37.564 42.840 53.189 1.00 32.65 0.032 C ATOM 4318 CG LEU A 457 38.277 43.541 52.049 1.00 33.24 0.002 C ATOM 4319 CD1 LEU A 457 38.695 42.614 50.927 1.00 33.99 0.000 C ATOM 4320 CD2 LEU A 457 37.298 44.591 51.565 1.00 30.48 0.000 C ATOM 4321 N ALA A 458 38.604 41.260 55.880 1.00 40.92 -0.338 N ATOM 4322 HN ALA A 458 37.664 41.557 56.143 1.00 0.00 0.164 HD ATOM 4323 CA ALA A 458 39.557 40.944 56.952 1.00 41.34 0.159 C ATOM 4324 C ALA A 458 39.140 39.532 57.379 1.00 44.16 0.251 C ATOM 4325 O ALA A 458 38.044 39.300 57.892 1.00 46.29 -0.271 OA ATOM 4326 CB ALA A 458 39.403 41.939 58.104 1.00 41.13 0.034 C ATOM 4327 N LYS A 459 40.087 38.633 57.204 1.00 47.84 -0.338 N ATOM 4328 HN LYS A 459 41.003 38.994 56.936 1.00 0.00 0.164 HD ATOM 4329 CA LYS A 459 39.986 37.174 57.347 1.00 50.05 0.160 C ATOM 4330 C LYS A 459 39.101 36.625 56.243 1.00 48.05 0.254 C ATOM 4331 O LYS A 459 37.952 36.224 56.435 1.00 48.97 -0.270 OA ATOM 4332 CB LYS A 459 39.394 36.679 58.712 1.00 54.40 0.032 C ATOM 4333 CG LYS A 459 39.466 35.138 58.895 1.00 55.80 0.004 C ATOM 4334 CD LYS A 459 40.204 34.650 60.148 1.00 58.76 0.032 C ATOM 4335 CE LYS A 459 39.318 33.889 61.140 1.00 57.95 0.206 C ATOM 4336 NZ LYS A 459 38.229 34.742 61.706 1.00 59.17 -0.064 N ATOM 4337 HZ1 LYS A 459 37.639 34.235 62.366 1.00 0.00 0.275 HD ATOM 4338 HZ2 LYS A 459 37.671 35.164 60.964 1.00 0.00 0.275 HD ATOM 4339 HZ3 LYS A 459 38.609 35.589 62.128 1.00 0.00 0.275 HD ATOM 4340 N PRO A 460 39.683 36.572 55.036 1.00 48.54 -0.312 N ATOM 4341 CA PRO A 460 39.440 35.482 54.098 1.00 48.29 0.163 C ATOM 4342 C PRO A 460 39.573 34.113 54.772 1.00 48.00 0.251 C ATOM 4343 O PRO A 460 40.388 33.934 55.693 1.00 52.33 -0.271 OA ATOM 4344 CB PRO A 460 40.449 35.757 52.986 1.00 48.25 0.034 C ATOM 4345 CG PRO A 460 41.457 36.640 53.636 1.00 49.83 0.027 C ATOM 4346 CD PRO A 460 40.550 37.569 54.376 1.00 50.30 0.105 C ATOM 4347 N GLY A 461 38.741 33.186 54.322 1.00 42.53 -0.336 N ATOM 4348 HN GLY A 461 38.096 33.418 53.567 1.00 0.00 0.164 HD ATOM 4349 CA GLY A 461 38.728 31.853 54.878 1.00 41.92 0.189 C ATOM 4350 C GLY A 461 37.386 31.590 55.518 1.00 40.56 0.253 C ATOM 4351 O GLY A 461 36.802 30.542 55.251 1.00 40.53 -0.270 OA ATOM 4352 N GLN A 462 36.875 32.514 56.330 1.00 41.66 -0.337 N ATOM 4353 HN GLN A 462 37.428 33.342 56.552 1.00 0.00 0.164 HD ATOM 4354 CA GLN A 462 35.541 32.370 56.910 1.00 42.60 0.160 C ATOM 4355 C GLN A 462 34.508 32.679 55.830 1.00 43.84 0.251 C ATOM 4356 O GLN A 462 34.716 33.621 55.061 1.00 45.70 -0.271 OA ATOM 4357 CB GLN A 462 35.301 33.341 58.056 1.00 45.40 0.042 C ATOM 4358 CG GLN A 462 36.008 33.047 59.358 1.00 52.75 0.090 C ATOM 4359 CD GLN A 462 35.280 33.697 60.529 1.00 56.55 0.227 C ATOM 4360 OE1 GLN A 462 35.083 34.912 60.567 1.00 61.77 -0.273 OA ATOM 4361 NE2 GLN A 462 34.807 32.926 61.500 1.00 55.05 -0.369 N ATOM 4362 1HE2 GLN A 462 34.320 33.361 62.284 1.00 0.00 0.159 HD ATOM 4363 2HE2 GLN A 462 34.970 31.920 61.469 1.00 0.00 0.159 HD ATOM 4364 N PHE A 463 33.394 31.963 55.783 1.00 43.48 -0.337 N ATOM 4365 HN PHE A 463 33.256 31.224 56.473 1.00 0.00 0.164 HD ATOM 4366 CA PHE A 463 32.356 32.191 54.781 1.00 39.66 0.164 C ATOM 4367 C PHE A 463 31.045 32.333 55.518 1.00 40.27 0.251 C ATOM 4368 O PHE A 463 30.670 31.526 56.376 1.00 44.75 -0.271 OA ATOM 4369 CB PHE A 463 32.294 31.030 53.779 1.00 36.56 0.058 C ATOM 4370 CG PHE A 463 33.393 31.107 52.735 1.00 37.83 -0.020 A ATOM 4371 CD1 PHE A 463 34.679 30.565 52.973 1.00 35.92 -0.004 A ATOM 4372 CD2 PHE A 463 33.140 31.710 51.486 1.00 36.47 -0.004 A ATOM 4373 CE1 PHE A 463 35.678 30.620 51.999 1.00 32.82 0.000 A ATOM 4374 CE2 PHE A 463 34.153 31.760 50.517 1.00 37.18 0.000 A ATOM 4375 CZ PHE A 463 35.416 31.217 50.771 1.00 32.05 0.000 A ATOM 4376 N ILE A 464 30.418 33.440 55.196 1.00 41.09 -0.338 N ATOM 4377 HN ILE A 464 30.817 34.004 54.446 1.00 0.00 0.164 HD ATOM 4378 CA ILE A 464 29.197 33.929 55.824 1.00 38.06 0.159 C ATOM 4379 C ILE A 464 28.069 33.790 54.790 1.00 36.18 0.251 C ATOM 4380 O ILE A 464 28.308 33.723 53.580 1.00 34.78 -0.271 OA ATOM 4381 CB ILE A 464 29.317 35.459 56.218 1.00 36.73 0.029 C ATOM 4382 CG1 ILE A 464 30.729 35.816 56.729 1.00 36.21 0.002 C ATOM 4383 CG2 ILE A 464 28.280 35.771 57.291 1.00 38.94 0.002 C ATOM 4384 CD1 ILE A 464 31.239 35.147 57.992 1.00 39.08 0.000 C ATOM 4385 N HIS A 465 26.843 33.690 55.260 1.00 31.98 -0.337 N ATOM 4386 HN HIS A 465 26.714 33.501 56.254 1.00 0.00 0.164 HD ATOM 4387 CA HIS A 465 25.666 33.838 54.419 1.00 30.71 0.165 C ATOM 4388 C HIS A 465 24.805 34.769 55.270 1.00 32.66 0.251 C ATOM 4389 O HIS A 465 24.596 34.523 56.458 1.00 38.62 -0.271 OA ATOM 4390 CB HIS A 465 24.941 32.505 54.181 1.00 28.82 0.077 C ATOM 4391 CG HIS A 465 23.541 32.616 53.654 1.00 28.13 0.054 A ATOM 4392 ND1 HIS A 465 23.123 33.344 52.560 1.00 30.20 -0.340 N ATOM 4393 HD1 HIS A 465 23.754 33.865 51.951 1.00 0.00 0.167 HD ATOM 4394 CD2 HIS A 465 22.402 32.100 54.146 1.00 30.06 0.086 A ATOM 4395 CE1 HIS A 465 21.815 33.292 52.388 1.00 29.77 0.151 A ATOM 4396 NE2 HIS A 465 21.367 32.529 53.353 1.00 34.80 -0.336 N ATOM 4397 HE2 HIS A 465 20.386 32.287 53.496 1.00 0.00 0.168 HD ATOM 4398 N THR A 466 24.360 35.862 54.694 1.00 32.19 -0.336 N ATOM 4399 HN THR A 466 24.635 36.040 53.728 1.00 0.00 0.164 HD ATOM 4400 CA THR A 466 23.497 36.838 55.351 1.00 31.50 0.186 C ATOM 4401 C THR A 466 22.069 36.595 54.891 1.00 33.79 0.253 C ATOM 4402 O THR A 466 21.871 36.154 53.753 1.00 30.36 -0.270 OA ATOM 4403 CB THR A 466 24.028 38.224 54.950 1.00 30.07 0.140 C ATOM 4404 OG1 THR A 466 25.329 38.307 55.538 1.00 28.95 -0.382 OA ATOM 4405 HG1 THR A 466 25.657 39.163 55.290 1.00 0.00 0.210 HD ATOM 4406 CG2 THR A 466 23.188 39.381 55.407 1.00 27.62 0.034 C ATOM 4407 N ASN A 467 21.090 36.789 55.771 1.00 38.98 -0.337 N ATOM 4408 HN ASN A 467 21.313 36.988 56.746 1.00 0.00 0.164 HD ATOM 4409 CA ASN A 467 19.701 36.717 55.341 1.00 44.23 0.169 C ATOM 4410 C ASN A 467 19.468 38.146 54.894 1.00 42.28 0.251 C ATOM 4411 O ASN A 467 19.312 39.071 55.681 1.00 44.87 -0.271 OA ATOM 4412 CB ASN A 467 18.746 36.360 56.489 1.00 50.08 0.119 C ATOM 4413 CG ASN A 467 17.293 36.359 56.022 1.00 55.97 0.230 C ATOM 4414 OD1 ASN A 467 16.996 35.987 54.880 1.00 60.16 -0.273 OA ATOM 4415 ND2 ASN A 467 16.349 36.841 56.814 1.00 60.17 -0.369 N ATOM 4416 1HD2 ASN A 467 15.378 36.840 56.502 1.00 0.00 0.159 HD ATOM 4417 2HD2 ASN A 467 16.594 37.148 57.755 1.00 0.00 0.159 HD ATOM 4418 N TRP A 468 19.641 38.310 53.604 1.00 41.76 -0.337 N ATOM 4419 HN TRP A 468 19.870 37.505 53.021 1.00 0.00 0.164 HD ATOM 4420 CA TRP A 468 19.513 39.610 52.999 1.00 44.57 0.164 C ATOM 4421 C TRP A 468 18.059 40.043 52.925 1.00 51.09 0.251 C ATOM 4422 O TRP A 468 17.781 41.232 53.093 1.00 49.93 -0.271 OA ATOM 4423 CB TRP A 468 20.087 39.597 51.585 1.00 40.65 0.060 C ATOM 4424 CG TRP A 468 21.562 39.425 51.441 1.00 33.66 -0.001 A ATOM 4425 CD1 TRP A 468 22.233 38.252 51.262 1.00 34.05 0.068 A ATOM 4426 CD2 TRP A 468 22.541 40.472 51.454 1.00 29.89 0.013 A ATOM 4427 NE1 TRP A 468 23.578 38.506 51.161 1.00 31.95 -0.352 N ATOM 4428 HE1 TRP A 468 24.300 37.800 51.020 1.00 0.00 0.166 HD ATOM 4429 CE2 TRP A 468 23.803 39.847 51.278 1.00 28.34 0.056 A ATOM 4430 CE3 TRP A 468 22.489 41.876 51.603 1.00 28.84 0.001 C ATOM 4431 CZ2 TRP A 468 25.005 40.581 51.243 1.00 30.46 0.017 A ATOM 4432 CZ3 TRP A 468 23.685 42.603 51.570 1.00 31.21 0.000 A ATOM 4433 CH2 TRP A 468 24.930 41.955 51.392 1.00 32.18 0.002 A ATOM 4434 N THR A 469 17.173 39.058 52.696 1.00 58.46 -0.336 N ATOM 4435 HN THR A 469 17.502 38.094 52.752 1.00 0.00 0.164 HD ATOM 4436 CA THR A 469 15.761 39.287 52.370 1.00 64.75 0.186 C ATOM 4437 C THR A 469 15.032 40.297 53.286 1.00 69.20 0.253 C ATOM 4438 O THR A 469 14.327 41.200 52.785 1.00 70.16 -0.270 OA ATOM 4439 CB THR A 469 15.073 37.847 52.323 1.00 65.69 0.140 C ATOM 4440 OG1 THR A 469 14.252 37.845 51.137 1.00 66.78 -0.382 OA ATOM 4441 HG1 THR A 469 13.843 36.988 51.109 1.00 0.00 0.210 HD ATOM 4442 CG2 THR A 469 14.249 37.473 53.565 1.00 65.59 0.034 C ATOM 4443 N GLY A 470 15.318 40.225 54.588 1.00 70.40 -0.336 N ATOM 4444 HN GLY A 470 15.984 39.526 54.917 1.00 0.00 0.164 HD ATOM 4445 CA GLY A 470 14.701 41.119 55.539 1.00 72.38 0.189 C ATOM 4446 C GLY A 470 15.499 41.098 56.813 1.00 73.11 0.253 C ATOM 4447 O GLY A 470 15.776 40.026 57.357 1.00 73.60 -0.270 OA ATOM 4448 N HIS A 471 15.869 42.292 57.248 1.00 72.49 -0.337 N ATOM 4449 HN HIS A 471 15.599 43.118 56.713 1.00 0.00 0.164 HD ATOM 4450 CA HIS A 471 16.649 42.465 58.465 1.00 73.14 0.165 C ATOM 4451 C HIS A 471 15.708 43.017 59.545 1.00 74.32 0.251 C ATOM 4452 O HIS A 471 16.016 43.977 60.262 1.00 73.68 -0.271 OA ATOM 4453 CB HIS A 471 17.795 43.419 58.126 1.00 73.27 0.077 C ATOM 4454 CG HIS A 471 18.882 43.505 59.158 1.00 76.43 0.054 A ATOM 4455 ND1 HIS A 471 19.548 44.680 59.435 1.00 77.44 -0.340 N ATOM 4456 HD1 HIS A 471 19.319 45.586 59.027 1.00 0.00 0.167 HD ATOM 4457 CD2 HIS A 471 19.501 42.557 59.910 1.00 76.88 0.086 A ATOM 4458 CE1 HIS A 471 20.526 44.472 60.303 1.00 77.69 0.151 A ATOM 4459 NE2 HIS A 471 20.513 43.183 60.600 1.00 78.70 -0.336 N ATOM 4460 HE2 HIS A 471 21.156 42.723 61.244 1.00 0.00 0.168 HD ATOM 4461 N GLY A 472 14.531 42.398 59.603 1.00 74.13 -0.336 N ATOM 4462 HN GLY A 472 14.377 41.603 58.983 1.00 0.00 0.164 HD ATOM 4463 CA GLY A 472 13.450 42.786 60.497 1.00 75.78 0.189 C ATOM 4464 C GLY A 472 12.137 42.503 59.780 1.00 76.96 0.253 C ATOM 4465 O GLY A 472 12.090 42.681 58.551 1.00 76.72 -0.270 OA ATOM 4466 N GLY A 473 11.119 42.136 60.562 1.00 77.86 -0.337 N ATOM 4467 HN GLY A 473 11.250 42.158 61.573 1.00 0.00 0.164 HD ATOM 4468 CA GLY A 473 9.831 41.706 60.037 1.00 77.60 0.173 C ATOM 4469 C GLY A 473 9.795 40.188 59.898 1.00 77.87 0.232 C ATOM 4470 O GLY A 473 8.828 39.648 59.315 1.00 77.10 -0.286 OA HETATM 4471 C1 6PG 502 52.524 29.913 12.369 0.75 35.87 0.216 C HETATM 4472 C2 6PG 502 52.413 28.472 11.825 0.75 35.22 0.228 C HETATM 4473 C3 6PG 502 50.894 27.972 11.693 0.75 30.93 0.177 C HETATM 4474 C4 6PG 502 49.893 28.574 10.597 0.75 30.80 0.170 C HETATM 4475 C5 6PG 502 48.335 28.227 10.895 0.75 29.83 0.170 C HETATM 4476 C6 6PG 502 47.536 29.002 12.015 0.75 33.11 0.187 C HETATM 4477 O1A 6PG 502 51.461 30.631 12.646 0.75 36.75 -0.646 OA HETATM 4478 O1 6PG 502 53.635 30.401 12.604 0.75 37.45 -0.646 OA HETATM 4479 O2 6PG 502 53.057 28.371 10.556 0.75 40.31 -0.373 OA ATOM 4480 H2 6PG 502 52.989 27.485 10.221 1.00 0.00 0.211 HD HETATM 4481 O3 6PG 502 50.386 28.165 12.995 0.75 33.78 -0.379 OA ATOM 4482 H3 6PG 502 49.487 27.869 12.917 1.00 0.00 0.211 HD HETATM 4483 O4 6PG 502 49.944 29.989 10.413 0.75 30.90 -0.380 OA ATOM 4484 H4 6PG 502 49.350 30.346 9.763 1.00 0.00 0.211 HD HETATM 4485 O5 6PG 502 47.554 28.386 9.717 0.75 26.30 -0.380 OA ATOM 4486 H5 6PG 502 46.642 28.183 9.891 1.00 0.00 0.211 HD HETATM 4487 O6 6PG 502 46.957 30.368 11.705 1.00 32.60 -0.261 OA HETATM 4488 P 6PG 502 45.350 30.611 11.558 1.00 28.88 0.423 P HETATM 4489 O1P 6PG 502 44.997 30.022 10.199 1.00 30.33 -0.617 OA HETATM 4490 O2P 6PG 502 44.951 32.049 11.402 1.00 26.26 -0.617 OA HETATM 4491 O3P 6PG 502 44.499 29.886 12.686 1.00 30.04 -0.617 OA HETATM 4492 S SO4 508 44.082 55.095 -1.344 0.50 34.64 0.261 S HETATM 4493 O1 SO4 508 44.484 56.404 -1.035 0.50 34.92 -0.565 OA HETATM 4494 O2 SO4 508 45.126 54.205 -1.038 0.50 37.79 -0.565 OA HETATM 4495 O3 SO4 508 42.961 54.755 -0.571 0.50 36.11 -0.565 OA HETATM 4496 O4 SO4 508 43.843 54.920 -2.721 0.50 36.39 -0.565 OA MASTER 0 0 0 0 0 0 0 0 4468 1 0 0 END src/autodock/Tests/1pgp_rigid.C.map0000666000017400001520000205406111566761567015474 0ustar mpmglGRID_PARAMETER_FILE 1pgp_rigid.gpf GRID_DATA_FILE 1pgp_rigid.maps.fld MACROMOLECULE 1pgp_rigid.pdbqt SPACING 0.375 NELEMENTS 40 40 40 CENTER 23.429 29.822 39.602 105979.867 122357.508 31779.561 6196.865 861.628 132.982 24.698 8.537 14.290 42.583 101.641 150.981 133.350 67.624 24.143 7.202 1.933 1.165 4.733 18.541 51.348 93.314 100.469 60.275 23.527 8.696 5.273 9.249 27.598 86.544 207.244 347.441 372.104 254.589 151.674 131.339 220.401 496.575 889.288 940.689 598.807 103527.875 111312.078 29873.131 3570.486 629.247 123.061 28.508 7.801 4.050 6.580 12.441 16.649 15.093 9.442 4.253 1.295 0.007 -0.300 0.226 2.058 5.550 8.770 9.456 6.270 2.988 1.541 3.119 13.923 59.993 248.618 786.018 1612.523 2106.276 1617.532 835.267 693.814 1229.813 3231.275 8282.597 8973.132 4561.959 100904.312 83957.914 5557.720 1097.155 306.989 93.416 30.157 8.922 3.294 2.718 3.496 3.856 3.360 2.042 0.788 -0.012 -0.453 -0.638 -0.639 -0.416 -0.019 0.332 0.361 0.119 -0.124 0.355 3.840 21.723 113.538 571.459 2811.252 11545.736 30450.725 24672.285 8345.952 7091.724 12473.031 22344.270 65625.492 71569.164 29483.420 1710.101 1434.686 565.985 284.368 153.427 71.057 27.897 10.584 7.825 10.438 12.745 11.106 7.496 3.529 1.210 0.111 -0.349 -0.597 -0.723 -0.784 -0.794 -0.760 -0.743 -0.744 -0.626 0.241 4.623 27.946 165.618 1256.542 13463.759 101870.117 101728.078 101942.062 113854.297 107142.281 103796.828 131759.500 126385.977 105054.945 115786.070 87.428 104.132 103.826 97.027 75.810 44.847 22.175 19.598 38.559 75.172 101.742 85.637 48.433 19.247 6.158 1.535 0.115 -0.388 -0.653 -0.799 -0.865 -0.881 -0.861 -0.835 -0.679 0.140 4.593 29.895 218.350 2333.587 52297.621 100912.297 101055.234 104803.148 200154.078 124051.164 103666.570 120137.398 197288.219 113801.336 134870.000 21.755 22.825 29.871 35.302 33.120 23.668 26.129 77.470 295.833 827.440 1283.504 962.796 394.122 113.082 26.560 6.330 1.216 -0.115 -0.559 -0.751 -0.817 -0.822 -0.801 -0.779 -0.667 0.006 3.513 24.557 193.444 2400.435 63641.816 100277.406 100618.523 106868.188 200086.047 128950.453 102635.898 106444.383 118506.547 39277.508 71386.969 26.035 11.404 10.200 11.745 12.037 16.814 65.736 412.783 2748.314 13653.189 28754.879 17993.613 4149.690 646.918 105.205 18.675 3.697 0.470 -0.315 -0.571 -0.626 -0.611 -0.579 -0.561 -0.523 -0.121 2.247 15.868 118.060 1196.841 17950.365 100083.602 100340.883 104126.023 200063.844 109826.141 102391.172 107575.688 115580.516 24252.070 38980.383 45.605 12.199 4.773 3.809 6.007 24.424 177.306 1864.083 26112.828 100126.078 100264.844 100342.125 52039.324 3583.439 325.619 44.654 8.579 2.170 0.722 0.209 0.060 0.095 0.124 0.083 -0.040 0.038 1.244 7.904 50.074 337.156 2744.088 17938.467 63622.793 52987.719 26116.697 102044.156 102273.539 110593.172 47872.527 20976.461 25034.557 63.817 16.695 4.715 2.341 5.671 36.254 339.368 5265.992 100102.742 100333.586 100772.188 101008.336 100701.781 11639.962 692.186 81.835 18.187 8.029 4.735 3.153 2.434 2.295 2.113 1.683 1.124 0.661 0.888 3.222 15.431 74.258 335.464 1187.702 2379.948 2409.125 2258.230 5712.712 10880.001 12505.181 14457.137 9909.291 7492.949 79.015 29.383 11.716 5.038 6.897 41.987 393.648 6250.790 100205.000 100680.859 101591.070 102003.930 101254.891 14073.904 851.252 126.420 46.553 30.244 19.739 13.262 10.735 9.379 7.513 5.327 3.315 1.947 1.372 1.812 4.708 15.836 50.213 116.214 198.747 223.908 268.143 505.071 1003.779 1917.391 2778.687 2267.589 1510.095 197.845 122.321 56.429 20.669 10.956 34.480 263.623 3068.100 57779.652 101738.031 103854.992 103940.195 102068.523 6455.728 786.703 293.151 170.434 110.720 69.785 44.856 39.827 34.019 23.361 13.626 7.161 3.858 2.415 2.014 2.656 5.468 11.611 21.123 30.219 37.125 49.190 89.560 179.335 337.687 495.201 441.487 319.870 1661.189 1038.818 390.677 103.399 27.084 27.368 133.787 912.089 7367.896 48285.641 115300.500 78961.906 15980.203 3390.289 2370.200 1731.173 758.680 359.123 186.079 129.854 128.965 112.334 70.599 31.521 12.905 5.881 3.551 3.007 3.794 6.899 13.704 22.011 28.199 26.688 24.407 31.439 57.733 120.609 216.600 285.026 233.593 27550.012 14428.985 2934.297 474.894 78.976 28.061 76.653 398.921 2379.907 13632.026 38472.578 37819.766 12524.814 11289.374 21912.836 13826.568 3787.147 922.813 361.086 284.982 355.655 318.859 178.538 65.976 20.879 7.646 4.293 4.162 6.919 16.404 37.925 67.300 84.014 70.868 45.436 31.268 47.879 141.101 415.758 716.184 632.534 100518.398 100171.555 20727.684 1846.304 191.971 34.420 51.800 240.233 1475.524 7574.196 24084.014 22588.799 13144.061 53208.613 100766.992 78823.680 12962.104 1843.998 475.065 443.938 639.035 581.894 295.190 96.481 27.365 8.496 4.571 5.950 14.898 49.767 155.526 344.633 479.415 362.034 174.501 72.232 60.363 188.003 723.926 2511.874 3679.414 101502.305 100440.852 73399.062 3721.105 319.280 41.836 30.140 114.511 564.340 2212.904 5394.344 5870.349 11964.771 82238.828 113913.414 115330.688 22075.010 2654.518 487.632 429.361 635.680 581.926 295.239 95.801 26.501 7.748 4.380 9.021 38.478 202.054 1103.330 4461.355 6659.164 3714.083 1145.015 280.913 93.613 175.767 1065.617 9479.935 20040.264 102346.125 100663.000 66318.719 3441.200 299.360 36.719 15.593 42.247 144.675 431.545 874.044 1554.586 8524.032 104672.195 178125.703 142425.938 93877.211 5584.893 547.522 265.576 352.642 322.339 170.160 65.582 19.001 5.820 4.213 15.302 100.356 974.162 11797.228 102038.031 105284.594 82095.820 8584.229 1152.183 197.707 121.980 680.254 5686.487 11805.055 101718.008 100500.094 15833.533 1486.409 169.316 24.092 6.971 12.685 35.214 83.515 186.979 872.306 14968.699 104465.969 108749.375 105704.867 101727.523 17248.443 754.218 148.222 139.021 127.949 79.255 36.552 13.360 4.566 4.232 22.567 199.437 2999.023 96670.625 106766.438 126095.648 128713.164 45381.953 3194.041 365.537 92.468 189.585 788.296 1203.577 16383.604 8710.958 2037.254 371.171 61.607 11.412 3.742 5.665 12.524 26.104 78.363 630.673 14018.651 100542.211 100821.352 100663.672 100296.180 16963.170 742.704 98.295 72.162 77.851 66.386 38.820 16.513 5.554 4.416 24.365 242.928 3900.600 101478.922 110425.320 142419.391 151827.469 70468.047 4268.866 475.771 108.860 143.788 446.242 1120.566 1107.345 731.774 280.110 80.329 18.708 5.780 6.698 15.679 32.159 50.841 74.497 306.373 4096.739 85176.266 100102.172 100088.453 95625.734 4893.016 360.975 72.793 81.829 130.571 137.884 89.260 33.987 10.209 4.482 17.445 152.846 1846.015 35897.277 105710.273 119692.781 121668.922 23411.145 2504.583 440.830 281.606 675.782 4022.023 20428.229 130.248 93.347 44.675 17.152 6.579 8.852 29.354 93.810 247.848 417.641 398.778 280.643 678.260 4464.541 16899.869 16940.896 5117.584 1162.075 338.095 103.011 130.351 259.763 292.472 176.632 64.080 16.160 4.486 9.298 61.205 446.933 3725.234 20062.811 38508.121 18135.365 4124.305 1259.229 906.323 1900.527 5076.547 48103.234 101081.297 22.785 17.419 10.157 5.484 7.278 28.682 137.305 652.619 2581.708 5748.116 5277.129 2036.959 532.139 405.076 719.986 1289.871 10544.147 34196.816 8014.743 540.257 175.693 297.256 359.301 215.626 72.459 18.148 4.205 3.662 17.806 90.492 375.681 1168.856 1903.502 1893.849 2333.087 3289.351 6196.043 29604.701 83660.539 146937.188 109072.562 13.312 10.394 6.978 5.777 16.368 85.322 560.167 4328.702 35206.391 100364.930 100202.562 21671.646 2597.129 384.269 289.103 4635.074 100997.945 101813.094 101419.875 3194.319 274.209 203.287 222.626 136.889 52.805 15.922 4.179 1.786 4.849 19.025 63.895 189.320 635.532 3223.312 14057.793 31200.859 54861.715 103805.297 105543.938 200150.812 196605.844 26.473 16.982 10.117 9.894 35.569 206.659 1616.876 21246.279 103217.266 102759.711 101156.539 100395.484 10695.693 988.879 661.531 7744.356 113776.875 141328.391 127297.398 8812.025 777.696 163.493 111.625 87.753 52.974 26.200 10.838 3.713 2.267 6.493 28.300 156.578 1223.264 11474.176 96785.547 104894.398 200094.891 115171.234 103290.078 127569.094 200149.375 63.188 29.957 15.136 15.802 62.116 391.466 3317.415 43576.668 121602.594 117974.016 105034.922 101424.445 17593.531 2374.060 2575.407 15393.538 123806.328 200509.344 117235.469 51804.023 2780.604 303.981 251.868 335.159 277.686 158.321 58.609 18.162 5.171 4.926 22.833 167.669 1603.040 19698.436 100315.734 104128.891 200109.375 126366.148 102855.867 102768.750 110418.289 129.470 45.501 19.865 23.308 89.629 557.014 4365.873 37975.617 170438.062 157447.375 113007.516 103673.641 13576.881 8338.410 24440.479 77480.320 126629.406 106252.836 101211.203 100197.625 5531.290 728.788 1547.869 3225.139 3378.541 1645.706 425.064 85.233 19.481 7.352 17.970 120.227 1021.870 9560.431 70538.852 101619.070 108400.680 112740.398 101763.859 100665.281 52500.961 180.794 56.682 22.805 36.480 142.021 619.489 3480.693 21416.932 81197.328 133769.234 89423.812 21689.867 13275.325 46140.492 103613.641 118814.414 200137.281 170443.047 103808.336 79360.961 3861.019 2187.800 11690.383 55114.895 80915.930 25177.732 3093.284 369.984 64.520 17.140 13.656 58.696 357.289 2170.460 9595.400 18283.838 12813.008 15132.984 26760.576 18188.389 4225.272 168.356 49.407 26.285 72.892 312.564 1049.312 2762.009 6924.788 14774.141 14759.155 7455.267 5108.676 12858.731 105437.062 102427.680 104233.586 133850.281 200142.312 82149.281 11025.731 2042.877 7849.806 88969.086 124173.867 110634.203 102178.398 15567.755 1137.096 200.975 51.922 17.219 22.440 88.392 358.988 962.953 1550.489 1314.982 1224.022 1452.024 1033.128 427.986 95.190 34.467 35.879 207.278 1402.264 3733.190 4311.586 3768.616 2795.430 2022.010 1275.828 1770.449 8931.081 102309.906 103643.305 107703.312 107301.102 105262.523 14602.800 1816.009 2070.397 17918.830 170457.656 200138.094 138689.312 105600.016 32153.828 2551.254 610.687 156.469 35.121 12.500 20.665 55.177 115.978 168.235 162.170 148.524 147.156 119.226 99.664 45.363 21.270 56.319 800.367 13478.796 53728.047 13155.834 2977.920 1086.520 431.142 286.598 564.555 3517.124 52058.547 176063.109 200120.547 200174.922 107662.523 6114.636 786.098 1898.826 16591.084 134978.922 200178.812 139169.938 108011.789 19939.102 5720.553 1805.864 367.023 70.526 13.765 5.815 9.313 17.228 22.359 23.956 23.936 26.569 49.791 205.701 28.423 14.116 61.317 1151.198 29697.385 100567.539 23444.895 1651.326 414.291 133.797 84.224 219.709 1730.443 33137.801 128730.383 170401.953 138431.641 106777.750 6237.909 542.709 909.582 5604.937 26204.205 63516.512 69532.367 25787.221 15315.953 9889.049 3013.233 584.002 94.483 16.676 3.174 1.617 2.360 3.264 3.878 5.736 17.224 101.000 880.795 21.642 10.511 36.102 387.124 4350.560 13287.904 4031.624 496.283 126.361 44.145 30.885 123.625 1451.957 43902.379 101481.586 102340.062 101719.242 100623.461 7194.725 424.438 303.875 1131.392 3249.781 5373.366 5324.308 6112.817 9439.577 6951.148 2389.524 480.047 85.168 15.204 2.454 0.322 0.068 0.235 0.808 3.559 23.321 196.732 2526.038 15.705 14.160 35.954 121.159 405.026 677.453 412.867 162.274 60.227 21.119 14.654 63.981 670.756 12570.671 100127.453 100174.352 100147.477 75946.766 3178.694 300.392 152.702 276.912 597.705 1177.241 2243.273 3499.777 3911.174 2644.008 1005.650 239.777 52.936 10.878 2.291 0.467 0.061 0.023 0.481 3.697 27.130 238.592 3205.870 19.588 48.185 144.082 416.319 1077.200 1812.838 1639.844 681.144 192.309 44.015 12.709 26.260 189.049 1710.337 12523.911 43413.523 28287.492 5432.095 1177.496 1034.518 494.010 289.197 501.719 1581.609 5076.371 7780.607 5082.928 1779.642 550.530 153.094 38.825 9.948 3.286 1.645 0.847 0.412 0.551 3.016 20.478 172.812 1851.545 55.384 225.604 846.581 2868.659 11361.512 29158.096 23854.709 6234.100 1026.253 145.913 25.165 11.381 38.796 186.483 703.853 1338.469 1096.412 897.778 5097.554 11855.391 3034.379 609.228 676.204 2351.047 8221.026 14254.080 9139.992 4120.790 1482.989 334.437 69.563 16.579 7.424 4.568 2.668 1.186 0.629 1.795 11.133 72.768 574.786 166.205 972.297 5255.733 20917.182 110415.727 103476.602 100663.594 51908.215 4460.205 413.345 48.842 9.717 8.722 24.124 59.678 109.084 202.233 1012.440 9196.011 24712.816 6633.033 1184.862 699.264 1702.909 5779.784 12088.205 25137.525 32692.008 10536.004 1491.068 188.422 34.110 15.957 10.462 5.831 2.372 0.763 0.811 4.330 24.250 127.422 397.041 3340.316 27545.215 120108.367 186726.766 117919.953 102345.719 100282.484 9583.082 676.425 73.180 13.540 4.693 5.760 15.115 52.748 287.922 1856.241 9574.433 21661.258 13277.595 3577.085 914.174 803.844 2644.977 18886.922 101276.062 100439.891 60589.613 4458.802 370.127 57.048 26.441 17.788 9.322 3.703 1.017 0.206 1.258 6.879 27.087 589.235 6317.834 64667.590 117923.578 200027.125 142435.891 104124.195 100436.781 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25.652 12.593 18.583 88.621 501.482 2812.472 24690.844 103193.109 104948.195 109808.539 108952.586 11443.501 2869.224 14353.401 101921.266 145979.531 200062.969 121623.984 101891.969 100310.211 7778.262 4123.495 14033.054 23364.189 15803.797 4809.869 983.006 165.614 32.856 9.965 17.442 112.364 881.343 8020.048 57354.582 100189.875 71404.242 14202.697 8559.795 5423.558 1664.031 24.227 14.099 37.003 238.898 1742.890 11099.959 36076.609 72179.477 105100.875 101676.289 27244.043 3472.304 3825.190 52339.934 100942.422 107462.352 188599.875 196521.938 104893.500 22952.457 4746.641 35807.352 107132.906 141303.844 163404.766 29695.270 3483.347 439.121 76.107 19.189 10.841 35.099 184.876 881.674 2969.913 4864.666 3353.274 1380.630 771.102 489.236 219.409 21.350 15.081 70.561 743.379 8352.961 48640.074 104774.266 92753.180 22055.119 9364.008 3064.047 993.634 3354.664 58049.941 102829.281 107186.938 108355.742 109105.039 10516.138 2486.777 7791.476 101171.359 112445.000 188396.922 200125.859 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6524.764 453.843 730.532 4235.289 15517.902 23344.012 11476.218 3683.969 1314.446 631.805 259.672 81.280 21.517 5.423 1.873 1.430 1.591 1.999 2.602 4.341 15.065 93.856 762.277 37.650 19.005 44.930 193.700 1010.692 2094.531 947.771 270.433 97.904 34.413 17.093 59.195 615.658 11379.997 100087.680 100112.953 100100.320 60568.105 2768.167 438.191 266.957 548.375 1357.597 2096.289 2122.270 1337.134 699.035 355.672 154.797 53.549 16.510 5.996 3.744 3.173 2.924 2.780 3.204 5.184 16.953 112.791 1017.799 31.954 74.514 194.515 384.955 570.834 647.907 515.168 253.958 87.091 26.096 10.193 24.331 175.530 1447.504 11350.728 34966.410 22978.475 4862.768 4857.340 10297.797 2505.940 349.352 295.915 555.162 809.952 815.042 552.823 289.397 124.304 45.773 17.782 11.227 10.514 8.952 6.594 4.781 4.198 5.358 14.426 83.681 661.964 95.027 456.007 1814.126 4235.892 5193.723 4848.428 3298.920 1253.184 309.631 64.532 15.905 10.461 36.672 173.768 603.533 1240.398 1104.774 3911.297 100614.273 100918.125 71038.070 1553.707 243.077 323.384 632.553 850.950 778.701 541.491 255.948 93.050 37.573 30.205 31.572 25.591 15.357 8.227 4.885 4.455 8.765 39.507 240.108 387.812 3244.458 23948.467 88312.023 86830.602 40051.738 21821.154 5505.047 929.814 155.089 34.454 11.652 10.004 23.389 57.671 120.477 403.198 6803.354 107161.094 116668.797 110378.508 4306.191 509.571 275.859 526.028 1002.997 1814.356 2005.173 942.079 258.400 87.858 83.088 90.430 70.885 36.291 14.617 5.708 3.138 4.246 14.828 62.600 1103.088 16390.518 100385.414 102973.820 121606.133 170417.906 62251.395 12134.291 1714.291 260.572 71.660 26.827 10.901 7.536 17.960 88.918 800.137 9887.920 126102.867 196128.688 114055.672 19318.576 1655.397 300.918 418.738 1455.532 4598.112 5912.527 2641.320 551.063 162.338 166.572 199.826 144.514 65.857 22.696 7.049 2.282 1.662 4.728 16.931 1860.069 38461.621 100351.602 102586.914 116479.297 147057.844 60192.234 9989.874 1535.930 357.441 156.227 65.978 21.605 8.791 18.756 130.072 1540.011 28062.439 104175.359 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94.560 802.403 9480.694 103180.820 107155.367 106949.430 103068.609 18722.062 1335.441 181.399 263.264 3140.084 25947.072 17484.766 1741.875 293.277 108.640 55.665 32.029 16.536 12.016 24.412 64.879 143.774 189.454 180.217 44.205 139.436 427.154 1128.797 2681.277 4374.466 3336.936 1268.148 390.412 181.689 109.968 50.333 17.997 6.789 10.446 55.764 421.278 3898.630 38444.074 128609.648 185388.172 107010.734 11559.040 1152.452 185.473 994.125 70760.578 101975.648 105462.938 22588.979 2320.218 459.442 97.573 27.842 13.645 28.264 126.704 535.638 1716.930 2745.644 1907.217 109651.375 106813.078 102190.570 101609.578 23370.082 1376.453 209.208 43.387 15.552 22.489 45.029 64.402 53.190 28.770 11.061 2.848 0.285 0.216 2.537 10.110 27.524 46.134 50.023 31.557 14.426 6.863 8.623 37.881 227.624 1380.931 6795.228 16492.162 12907.035 4745.554 2005.173 1432.002 2896.063 7327.455 10090.838 8227.001 3062.844 115189.852 109720.242 103966.773 106869.953 17002.062 2770.010 520.771 88.987 17.690 6.169 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30.491 54.023 190.789 778.267 2467.008 5371.585 11752.075 22360.406 16705.975 5363.048 3313.633 3913.565 2221.835 702.953 169.106 1162.406 20473.893 188439.188 200165.547 113091.094 8435.561 754.690 90.020 22.880 13.841 9.979 6.149 7.225 31.879 233.044 2157.693 25072.012 126121.734 196489.250 170488.344 46598.852 4259.775 514.764 128.606 86.213 92.838 91.323 85.753 116.132 206.052 396.757 915.789 2269.103 4251.872 3323.947 1384.430 688.863 597.605 398.983 163.063 51.906 3647.712 100415.266 117542.359 123019.344 103477.289 71108.680 2585.141 205.157 46.507 32.715 23.489 12.812 8.575 22.554 134.074 957.892 7321.032 43667.258 99893.438 56626.898 12266.032 2013.991 563.761 363.463 287.260 282.839 265.278 247.664 362.929 483.955 458.290 396.773 504.931 643.641 528.227 277.710 140.124 100.085 69.945 36.700 17.589 6119.746 100563.172 101653.891 102488.688 101744.203 100725.672 4377.666 311.799 74.381 56.655 41.213 21.778 10.215 12.820 55.368 285.386 1337.865 4608.173 8196.337 6313.886 2614.231 1345.855 1758.170 1690.274 1028.397 625.115 518.946 600.774 1337.140 2034.098 1526.168 669.769 276.028 168.334 106.203 58.676 31.480 20.799 15.030 10.477 7.324 3800.427 100039.984 104631.695 109953.953 108256.898 73395.938 3102.585 307.513 88.090 67.870 49.126 24.166 10.054 7.079 19.852 76.175 260.335 677.091 1164.550 1254.629 1237.152 2647.050 6920.402 7519.231 3196.650 1031.299 623.689 1072.542 3270.533 5722.968 3795.729 1311.297 306.502 93.493 38.787 17.430 8.443 5.404 4.532 3.924 3.603 2382.364 12506.711 108529.055 158026.422 118084.375 18419.057 2207.157 312.678 81.974 53.256 37.219 19.261 7.635 3.825 7.071 23.021 70.056 177.774 340.007 516.776 1170.865 4590.323 13532.610 14882.981 5934.265 1369.800 561.190 1140.631 3519.862 6770.226 4458.605 1389.815 294.449 67.990 19.303 6.581 2.488 1.428 1.419 1.491 1.538 3515.094 6180.113 41804.395 104848.633 102937.258 20470.932 2517.134 304.448 62.896 30.564 20.648 10.663 4.471 1.965 2.549 7.773 22.750 56.054 118.237 278.909 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2573.012 2593.825 2537.185 7591.450 16392.961 11422.444 3076.404 845.256 510.769 333.777 188.001 280.233 1020.025 3131.012 4058.779 1704.877 354.440 58.722 9.598 1.181 -0.128 0.084 1.133 3.280 6.453 9.711 12.474 18.099 29.585 42.804 46.753 36.681 24.893 20.600 264.963 569.728 935.004 611.600 379.166 1749.177 9573.332 28784.713 24202.377 10238.627 22681.262 51964.672 34940.293 7871.967 2731.509 3022.955 1740.753 833.638 1331.774 8042.252 48557.699 67740.195 16880.855 1852.933 198.683 22.624 2.729 0.082 0.142 1.254 3.617 7.376 12.431 22.323 49.937 124.731 237.319 272.128 196.903 123.283 65.888 1773.140 3417.458 3962.136 1887.092 885.428 5376.969 52023.668 100374.727 100691.492 32021.838 22658.012 47192.781 31837.812 8087.836 6804.438 10559.461 5968.263 2909.109 4527.840 33020.090 100539.203 100126.852 85123.086 5320.582 381.649 35.104 3.987 0.181 0.078 1.113 3.238 7.302 16.638 50.885 190.713 749.611 2149.116 2765.333 1516.021 881.532 403.225 14258.311 34041.945 19510.746 4108.759 1458.982 7596.880 80655.672 104869.586 103718.195 44948.266 9743.994 12907.423 9009.823 3985.860 7546.196 12899.215 7574.125 7479.906 12279.766 33975.957 101478.812 100273.555 75908.852 4859.302 354.990 35.163 3.955 0.142 0.097 1.326 4.162 9.924 27.633 114.431 663.833 4322.698 18448.018 27482.809 10997.818 3469.100 1335.788 72072.562 100602.469 100010.438 12238.541 3620.876 10937.481 83569.812 196460.766 174590.219 31601.766 4631.982 2188.801 1550.580 1207.485 2604.500 4489.044 4739.400 11054.183 18712.338 15388.328 33576.855 43749.715 12566.496 1575.809 173.920 21.406 2.485 0.100 1.021 5.625 18.650 39.396 78.043 248.263 1482.107 13415.706 90207.641 101667.453 38364.496 5403.529 1293.118 72548.984 102766.477 113848.844 49955.934 32532.168 65050.340 105136.328 109741.977 108916.664 103241.773 8937.375 972.003 339.153 291.791 534.239 974.262 2017.034 5881.966 9746.411 6027.526 3684.051 2884.749 1271.385 292.919 53.104 8.177 1.009 0.594 6.166 43.306 204.225 459.636 585.532 988.628 3853.043 26351.613 125888.492 138476.656 42411.605 5248.710 1032.449 17175.447 56963.215 120244.047 103853.328 105743.773 196647.000 106285.219 101674.297 102053.008 102762.602 20215.033 1824.825 344.400 116.309 120.483 226.254 621.167 1551.398 2258.874 1511.952 686.978 347.316 151.995 49.272 13.280 2.817 0.556 2.421 26.580 327.323 3984.730 14351.752 10326.040 12848.291 25510.020 104873.203 113958.430 120453.664 108565.656 10708.318 3060.176 5281.801 81125.086 102198.453 100960.797 104282.711 200126.250 116729.492 103149.156 113794.227 142468.391 44068.219 8735.000 1343.736 194.389 53.247 69.154 167.162 345.147 462.279 356.377 187.704 80.891 33.170 13.161 5.792 3.179 2.221 5.733 60.997 1322.167 46100.469 112423.703 160806.531 104295.273 178274.109 120772.031 103200.438 104184.945 113487.289 54023.637 21594.555 3513.417 78482.281 100455.047 100532.023 101649.531 119869.273 117263.094 111317.852 200093.312 151813.125 103480.875 63798.145 4860.297 444.337 60.395 30.279 59.805 112.761 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102.640 404.788 2610.543 16436.822 50544.910 14893.265 1791.097 662.699 712.792 504.461 163.633 100339.594 3855.635 268.943 42.377 12.716 5.653 5.581 12.126 22.947 27.787 22.288 12.763 7.153 7.383 11.087 14.524 14.220 9.184 5.216 6.247 24.070 119.033 569.827 3051.829 15943.238 47501.137 38665.090 8826.494 1316.051 217.488 165.906 1234.411 12576.984 89476.016 103432.461 40787.461 7448.494 3746.267 3695.655 2113.582 598.350 35017.438 2051.892 165.320 21.872 4.740 3.706 11.265 35.368 76.840 101.110 74.389 37.543 16.595 11.574 12.857 15.144 14.239 9.011 4.630 3.322 9.462 43.988 228.339 1238.887 5774.758 14972.324 12481.753 3792.441 730.451 145.928 202.941 1990.203 27510.592 101795.031 113768.570 162686.625 95781.055 36934.641 24078.660 10776.253 2025.353 4062.069 485.333 62.515 9.327 2.292 4.694 20.185 71.920 174.230 233.372 181.172 79.582 33.966 20.673 18.776 18.605 14.816 9.226 4.634 2.325 4.010 17.453 81.713 362.545 1187.440 2344.083 2006.997 887.172 233.838 72.528 155.634 1384.365 15715.158 109570.359 200083.359 146319.219 108370.742 125081.242 79793.531 26253.432 3964.044 383.477 88.697 16.545 3.151 1.214 5.026 22.992 88.442 217.551 316.816 235.633 114.125 59.530 48.578 51.415 49.143 35.508 18.770 8.300 3.395 2.289 6.009 23.506 78.337 198.096 313.086 294.674 158.863 64.819 37.047 87.797 534.989 4011.133 40047.047 116793.242 107103.656 103870.188 113933.734 130275.727 17144.160 2743.991 42.891 14.141 3.506 0.595 0.570 3.980 17.477 61.607 148.648 206.801 185.323 124.083 115.284 164.190 259.993 267.902 171.823 72.338 25.016 8.585 3.230 2.605 6.009 16.227 33.856 50.015 54.800 54.386 58.561 66.591 82.332 242.087 1653.433 27563.586 103725.555 106203.586 105483.391 104397.289 91957.312 6208.629 1001.816 4.912 1.960 0.274 -0.271 0.092 2.346 10.080 32.164 68.496 110.892 125.057 152.244 270.590 765.902 1622.064 1735.266 961.691 287.315 77.695 22.491 7.038 2.891 2.910 5.547 11.630 25.688 64.331 175.235 354.285 453.359 370.482 300.399 1096.089 11487.194 151230.750 200149.391 200202.906 120588.672 22016.430 1865.663 317.287 0.199 -0.200 -0.470 -0.482 -0.000 2.053 8.764 28.370 70.111 131.961 193.319 284.233 745.378 3107.563 8844.396 10474.024 4126.038 976.508 188.657 44.433 13.324 5.681 5.577 10.440 23.369 72.594 287.504 1195.656 3502.861 5112.119 3192.183 1264.237 2026.198 29033.893 107787.062 128904.727 138672.797 114013.883 10159.648 821.554 125.549 -0.506 -0.576 -0.599 -0.437 0.492 4.642 21.661 94.378 351.227 866.321 1308.897 1273.134 2075.062 7948.596 24561.080 29042.086 10534.767 1910.545 296.947 65.645 19.626 10.730 16.862 38.048 83.987 239.858 1212.739 8036.410 40949.152 80466.406 36062.238 6969.071 5032.639 60590.984 102621.516 102351.469 106010.453 112389.531 15700.306 880.792 98.766 -0.591 -0.603 -0.559 -0.216 1.623 11.475 70.590 442.682 2756.733 12527.517 21951.277 13565.310 12242.243 24033.305 31111.428 26697.369 9268.627 1706.259 288.812 66.483 22.861 21.746 58.993 164.371 335.685 745.722 3819.241 36780.367 123744.352 121656.695 106644.477 27335.129 11775.203 36139.629 106910.188 103417.812 160995.094 200127.609 45128.789 1497.919 121.255 -0.438 -0.383 -0.280 0.236 3.507 24.595 186.394 1859.271 21609.793 100168.164 101237.438 113743.297 120122.680 103743.945 105900.273 30512.199 5156.015 966.801 193.195 49.499 24.047 44.839 178.677 631.489 1453.138 2265.981 7320.712 70260.523 200075.219 200101.328 122120.148 37362.855 15384.629 23114.000 39846.551 103729.320 149243.984 113709.148 35296.242 1169.538 145.504 0.578 0.945 1.121 1.542 5.660 36.750 334.220 4445.665 96433.688 100249.609 102776.688 151869.562 186914.594 104621.797 101406.336 101202.312 5912.183 655.775 120.805 36.219 26.181 79.522 387.057 1732.992 4906.798 6332.099 8442.188 53936.730 200130.250 200084.484 126431.742 17266.656 7845.073 9285.476 6012.813 4719.114 6721.715 11136.830 2895.564 306.724 160.212 6.467 9.588 9.620 8.185 9.467 38.610 334.563 4444.236 96430.781 100239.797 102764.227 151864.141 186937.188 104712.797 101553.992 101211.820 5854.843 621.297 115.402 36.466 29.843 96.693 512.693 2364.617 7434.429 9114.577 6226.826 15800.349 52975.480 52790.266 19213.090 4241.845 1957.425 1988.133 1235.385 611.198 411.573 380.450 186.305 82.545 130.877 47.689 76.253 74.022 50.187 29.230 35.318 201.527 1856.470 23731.281 100144.273 101298.742 115037.250 122250.328 104693.336 108214.125 33480.656 4937.135 840.095 170.423 51.133 35.321 89.191 395.067 1571.032 4295.138 5153.501 2910.321 3137.702 5893.822 5741.688 2638.058 833.772 402.664 332.071 217.979 111.286 54.770 33.638 22.562 31.307 69.580 446.280 832.561 784.623 409.646 155.644 61.822 88.226 473.058 2971.574 12506.176 21947.986 14845.939 13988.281 30506.877 47341.383 38060.543 10114.552 1613.849 281.355 81.203 52.716 88.305 267.331 884.284 1993.355 2335.530 1350.120 743.021 703.554 620.957 357.570 162.679 88.175 62.230 41.145 22.723 10.995 5.860 5.460 10.939 24.237 5752.066 14963.148 14996.672 4940.400 992.113 208.613 68.238 100.338 339.902 902.421 1383.022 1424.741 3233.954 16171.741 52701.305 52175.938 12589.479 1945.850 324.392 117.126 105.174 164.810 373.653 1234.019 3200.704 3767.492 1867.240 579.178 221.742 130.574 108.888 107.070 89.646 51.072 23.762 10.904 5.234 2.830 2.354 3.747 7.134 100409.883 100210.828 100282.492 78499.688 6554.647 721.478 127.268 42.211 53.129 97.931 156.562 310.416 1303.854 6870.141 19750.068 17978.012 5754.406 1087.391 252.448 151.314 221.962 422.975 708.586 1617.314 4318.906 5076.425 2580.660 999.515 407.549 243.687 576.019 1138.949 973.750 400.266 114.835 35.968 15.407 8.120 4.461 2.909 3.183 104486.484 100936.391 100619.320 100898.266 26835.367 1723.326 217.877 42.760 16.267 17.497 33.418 95.645 398.044 1491.257 3222.634 3224.203 1395.220 379.999 149.074 173.246 409.207 876.386 1280.826 1432.035 2370.489 2642.445 1762.927 1575.393 808.932 1433.300 10308.940 34977.215 25514.619 5452.544 768.100 201.125 75.889 32.683 15.005 6.778 3.612 37.507 125.806 323.140 558.525 503.071 280.831 110.472 38.430 11.965 3.303 0.643 -0.090 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7593.002 4654.137 1820.501 3034.316 1028.164 136.761 15.997 2.758 2.812 6.325 9.826 11.549 38.957 437.835 8270.092 47407.320 8164.498 298.285 15.944 0.875 -0.380 -0.602 -0.656 -0.642 -0.558 -0.402 -0.248 -0.197 -0.236 -0.140 1.151 18.803 -0.008 -0.026 -0.079 -0.228 -0.426 -0.423 0.962 74.347 1631.630 11470.559 9714.245 82447.258 100041.695 39225.391 1032.140 51.914 6.914 7.829 14.030 15.575 14.396 57.186 1605.186 100085.781 100054.734 100017.516 1230.562 33.076 1.245 -0.499 -0.648 -0.669 -0.668 -0.649 -0.627 -0.514 -0.270 -0.128 0.022 1.451 20.324 -0.012 -0.029 -0.068 -0.174 -0.349 -0.327 0.017 13.371 356.369 1782.249 9009.071 100165.000 100028.859 100046.727 3045.715 92.298 20.361 45.605 56.391 31.545 13.542 38.174 989.361 76763.062 100021.844 65203.746 878.724 28.112 1.003 -0.508 -0.285 0.540 0.228 -0.546 -0.605 -0.579 -0.471 -0.201 0.061 1.239 10.529 -0.016 -0.027 -0.052 -0.114 -0.230 -0.214 -0.104 0.657 13.145 173.485 3416.014 100006.664 100021.938 95397.664 1624.893 112.471 64.455 241.742 327.572 111.418 19.079 13.291 147.856 1757.348 6341.060 4139.832 495.248 15.339 0.348 2.640 31.192 100.558 80.093 15.439 0.264 -0.502 -0.485 -0.250 0.113 0.928 4.645 -0.017 -0.025 -0.038 -0.046 -0.024 0.074 0.266 0.483 2.649 28.542 363.477 3389.451 8982.832 2366.805 648.541 228.715 117.859 453.518 627.139 223.875 53.595 7.027 13.469 60.340 409.573 14356.205 1176.430 14.197 1.523 69.702 1439.125 8666.370 5089.006 439.870 15.797 0.072 -0.023 0.265 0.941 2.031 3.654 -0.018 -0.015 0.019 0.176 0.801 2.243 3.680 3.524 2.482 5.482 30.078 119.426 242.330 459.237 760.160 341.141 96.491 167.703 278.156 2950.469 1399.944 25.764 1.443 4.077 32.000 199.011 62.644 2.550 9.299 622.950 48254.105 100002.789 100007.148 7583.159 132.236 2.911 1.580 2.557 7.546 16.858 19.579 0.004 0.079 0.326 1.340 6.415 26.250 54.543 46.255 18.164 5.476 7.155 31.302 143.530 407.648 460.406 193.974 46.144 29.831 90.002 2889.184 1391.056 24.555 0.658 0.610 1.210 2.529 1.137 -0.258 14.914 1129.562 100004.281 100024.133 100099.469 20109.148 274.593 21.006 7.096 13.672 65.665 225.610 249.250 src/autodock/Tests/AutoDockTools/0002777000017400001520000000000012062465430015271 5ustar mpmglsrc/autodock/Tests/1pgp_rmsmode_all_heavy_atom_pairs_only.dpf0000666000017400001520000000617411645340140023134 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 1 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quat0 1 0 0 0 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters rmsmode heavy_atoms_only # only pairs of heavy atoms will be used for rms computation rmsmode atype # all pairs will be used for rms computation ga_run 3 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_rmsmode_heavy_atoms_only_noH.dpf0000666000017400001520000000571711644631646022114 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_ligNOH.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quat0 1 0 0 0 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters rmsmode heavy_atoms_only # hydrogens ignored in rms computation ga_run 3 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_rmsmode_unique_heavy_atom_pairs_only.dpf0000666000017400001520000000617711645336605023710 0ustar mpmglautodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 1 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quat0 1 0 0 0 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters rmsmode heavy_atoms_only # only pairs of heavy atoms will be used for rms computation rmsmode unique_pair # unique pairs will be used for rms computation ga_run 3 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_simanneal_small.dpf0000666000017400001520000000214712037046154017322 0ustar mpmglautodock_parameter_version 4.2 # used by autodock to validate parameter set outlev 1 intelec # calculate internal electrostatics seed 28641 1106107140 # seeds for random generator ligand_types P C HD OA # atoms types in ligand fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.P.map # atom-specific affinity map map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 23.407 29.2817 39.8079 # small molecule center rmstol 2.0 # cluster_tolerance/A extnrg 1000.0 # external grid energy e0max 10.0 1000 # max initial energy; max number of retries cycles 2 simanneal 2 analysis # perform a ranked cluster analysis src/autodock/Tests/1pgp_simanneal_small_geometric_schedule.dpf0000666000017400001520000000223512044032056023224 0ustar mpmglautodock_parameter_version 4.2 # used by autodock to validate parameter set outlev 1 intelec # calculate internal electrostatics seed 28641 1106107140 # seeds for random generator ligand_types P C HD OA # atoms types in ligand fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.P.map # atom-specific affinity map map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 23.407 29.2817 39.8079 # small molecule center rmstol 2.0 # cluster_tolerance/A extnrg 1000.0 # external grid energy e0max 10.0 1000 # max initial energy; max number of retries cycles 2 geometric_schedule # alternate cooling schedule simanneal 2 analysis # perform a ranked cluster analysis src/autodock/Tests/1pgp_too_many_ligand_types.dpf0000666000017400001520000000735011572010553020550 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P O N NA S SA H HS Br Zn Ca Mg Cl F # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map map 1pgp_rec.O.map # atom-specific affinity map map 1pgp_rec.N.map # atom-specific affinity map map 1pgp_rec.NA.map # atom-specific affinity map map 1pgp_rec.S.map # atom-specific affinity map map 1pgp_rec.SA.map # atom-specific affinity map map 1pgp_rec.H.map # atom-specific affinity map map 1pgp_rec.HS.map # atom-specific affinity map map 1pgp_rec.Br.map # atom-specific affinity map map 1pgp_rec.Zn.map # atom-specific affinity map map 1pgp_rec.Ca.map # atom-specific affinity map map 1pgp_rec.Mg.map # atom-specific affinity map map 1pgp_rec.Cl.map # atom-specific affinity map map 1pgp_rec.F.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_too_many_torsions.dpf0000666000017400001520000000570011572010553017743 0ustar mpmgloutlev 0 parameter_file AD4.1_bound.dat # New parameter library #include_1_4_interactions 1.0 # test intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P SA # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map map 1pgp_rec.SA.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig_33tors.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 # 33 tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 0.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_unbound_compute_unbound_extended.dpf0000666000017400001520000000541611572010553023002 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters compute_unbound_extended # free energy of the unbound state ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_unbound_default.dpf0000666000017400001520000000530611572010553017336 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_unbound_ignored.dpf0000444000017400001520000000541611572010553017335 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound 10.0 # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_unbound_model_bound.dpf0000666000017400001520000000541611572010553020203 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters unbound_model bound # free energy of the unbound state ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_unbound_model_compact.dpf0000666000017400001520000000541611572010553020522 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters unbound_model compact # free energy of the unbound state ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_unbound_model_extended.dpf0000666000017400001520000000541611572010553020674 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters unbound_model extended # free energy of the unbound state ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_unbound_model_illegal.dpf0000666000017400001520000000527711572010553020512 0ustar mpmgloutlev 0 seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters unbound_model foo # free energy of the unbound state ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_unbound_model_value.dpf0000666000017400001520000000541611572010553020210 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters unbound energy -3.12 # free energy of the unbound state ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_unbound_set10.dpf0000666000017400001520000000541611572010553016650 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters unbound 10.0 # free energy of the unbound state ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/Tests/1pgp_unbound_set_illegal.dpf0000666000017400001520000000541611572010553020200 0ustar mpmgloutlev 0 intelec # calculate internal electrostatic energy seed 28641 1106107140 # seeds for random generator ligand_types C HD OA P # ligand atom type names fld 1pgp_rec.maps.fld # grid_data_file map 1pgp_rec.C.map # atom-specific affinity map map 1pgp_rec.HD.map # atom-specific affinity map map 1pgp_rec.OA.map # atom-specific affinity map map 1pgp_rec.P.map # atom-specific affinity map elecmap 1pgp_rec.e.map # electrostatics map desolvmap 1pgp_rec.d.map # desolvation map move 1pgp_lig.pdbqt # small molecule about 22.894 28.598 40.259 # small molecule center tran0 22.894 28.598 40.259 # small molecule center quaternion0 0 0 0 1 # initial quaternion dihe0 0 0 0 0 0 0 0 0 0 0 0 # initial dihedrals (relative) or random tstep 0.0 # translation step/A qstep 0.0 # quaternion step/deg dstep 0.0 # torsion step/deg unbound foo # free energy of the unbound state rmstol 2.0 # cluster_tolerance/A epdb # compute energy of PDBQT specified by 'move' extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial ernergy; max number of retries ga_pop_size 150 # number of individuals in population ga_num_evals 250 # maximum number of energy evaluations ga_num_generations 4 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 30 # iterations of Solis & Wets local search sw_max_succ 2 # consecutive successes before changing rho sw_max_fail 2 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on individual set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 1 # do this many hybrid GA-LS runs analysis src/autodock/center_ligand.h0000666000017400001520000000325511737223202014404 0ustar mpmgl/* $Id: center_ligand.h,v 1.1 2012/04/05 04:58:42 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include "autocomm.h" void center_ligand( /* not const */ Real crdorig[MAX_ATOMS][SPACE], const Boole B_auto_center_ligand, const int natom, const int true_ligand_atoms, const int tlist[MAX_TORS+1][MAX_ATOMS], // used for auto-centering const int ntor, // used for auto-centering /* not const */ Real crdpdb[MAX_ATOMS][SPACE], // set /* not const */ Real lig_center[SPACE], // set if "auto center", else used /* not const */ Coord *sInit_Center, // set to final lig_center /* not const */ Coord *ligand_S_Center, // set to final lig_center const Boole B_report_maxrad, const int outlev, FILE *const logFile ); src/autodock/ls.h0000444000017400001520000003313312005635003012207 0ustar mpmgl/* $Id: ls.h,v 1.13 2012/07/31 01:50:59 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ // These are the classes associated with the local search operator hierarchy. // Notice that Local_Search is an abstract base class and as such cannot be // instantiated. For now, local search is just embodied by Solis & Wets // Algorithms 1 & 2. // rsh 07/08/95 // At the suggestion of Bruce Duncan, the Pseudo_Solis_Wets classes were // added. The major difference between these classes and the regular // Solis_Wets classes is that the variance varies across the dimensions // rsh 02/16/96 #ifndef _LOCAL_SEARCH_H #define _LOCAL_SEARCH_H #include "support.h" #include "ranlib.h" #include class Local_Search { public: Local_Search(void); virtual ~Local_Search(void); virtual void reset(void) = 0; virtual char * shortname(void) = 0; virtual char * longname(void) = 0; virtual int terminate(void) const = 0; virtual int search(Individual &) = 0; unsigned int ls_count;//search invocation count, for run statistics }; class Pattern_Search : public Local_Search { protected: unsigned int size; unsigned int max_success; Real step_size, current_step_size; Real step_threshold, expansion, contraction; Real localsearch_frequency; Real *pattern; unsigned int *index; unsigned int successes; //int HJ_bias; // not implemented //Real * step_scales; // not implemented Phenotype exploratory_move(const Phenotype&) /* not const */; Phenotype pattern_explore(const Phenotype&) /* not const */; Phenotype pattern_move(const Phenotype&) const; void reset_pattern(void) /* not const */ ; void reset_indexes(void) /* not const */ ; void shuffle_indexes(void) /* not const */ ; public: Pattern_Search(void); Pattern_Search(const unsigned int, const unsigned int, ConstReal, ConstReal, ConstReal, ConstReal, ConstReal); ~Pattern_Search(void); void reset(void); char * shortname(void); char * longname(void); int terminate(void) const; int search(/* not const */ Individual &); }; inline char * Pattern_Search::shortname(void) { return "PS"; } inline char * Pattern_Search::longname(void) { return "Pattern-Search"; } class Solis_Wets_Base : public Local_Search { protected: unsigned int size, max_its, max_successes, max_failures; Real expansion, contraction; Real *deviates, *bias; public: Solis_Wets_Base(void); Solis_Wets_Base(const unsigned int, const unsigned int, const unsigned int, const unsigned int, ConstReal, ConstReal); virtual ~Solis_Wets_Base(void); virtual double gen_deviates(ConstReal) const = 0; virtual Boole SW(/* not const */ Phenotype &) = 0; virtual void reset(void); virtual int terminate(void) const; int search(Individual &); }; class Solis_Wets : public Solis_Wets_Base { protected: Real rho, lower_bound_on_rho; public: Solis_Wets(void); Solis_Wets(const unsigned int, const unsigned int, const unsigned int, const unsigned int, ConstReal, ConstReal, ConstReal, ConstReal); virtual ~Solis_Wets(void); virtual double gen_deviates(ConstReal) const = 0; Boole SW(/* not const */ Phenotype &); char * shortname(void); char * longname(void); }; class Pseudo_Solis_Wets : public Solis_Wets_Base { protected: Real *rho, *lower_bound_on_rho; Real *temp_rho; public: Pseudo_Solis_Wets(void); Pseudo_Solis_Wets(const unsigned int, const unsigned int, const unsigned int, const unsigned int, ConstReal, ConstReal); Pseudo_Solis_Wets(const unsigned int, const unsigned int, const unsigned int, const unsigned int, ConstReal, ConstReal, Real* const, Real* const); virtual ~Pseudo_Solis_Wets(void); virtual double gen_deviates(ConstReal) const = 0; Boole SW(Phenotype &); char * shortname(void); char * longname(void); }; class Solis_Wets1 : public Solis_Wets { public: Solis_Wets1(void); Solis_Wets1(const unsigned int, const unsigned int, const unsigned int, const unsigned int, ConstReal, ConstReal, ConstReal, ConstReal); ~Solis_Wets1(void); double gen_deviates(ConstReal) const; }; class Solis_Wets2 : public Solis_Wets { public: Solis_Wets2(void); Solis_Wets2(const unsigned int, const unsigned int, const unsigned int, const unsigned int, ConstReal, ConstReal, ConstReal, ConstReal); ~Solis_Wets2(void); double gen_deviates(ConstReal) const; }; class Pseudo_Solis_Wets1 : public Pseudo_Solis_Wets { public: Pseudo_Solis_Wets1(void); Pseudo_Solis_Wets1(const unsigned int, const unsigned int, const unsigned int, const unsigned int, ConstReal, ConstReal); Pseudo_Solis_Wets1(const unsigned int, const unsigned int, const unsigned int, const unsigned int, ConstReal, ConstReal, Real* const, Real* const); ~Pseudo_Solis_Wets1(void); double gen_deviates(ConstReal) const; }; class Pseudo_Solis_Wets2 : public Pseudo_Solis_Wets { public: Pseudo_Solis_Wets2(void); Pseudo_Solis_Wets2(const unsigned int, const unsigned int, const unsigned int, const unsigned int, ConstReal, ConstReal); Pseudo_Solis_Wets2(const unsigned int, const unsigned int, const unsigned int, const unsigned int, ConstReal, ConstReal, Real* const, Real* const); ~Pseudo_Solis_Wets2(void); double gen_deviates(ConstReal) const; }; // Inline Functions inline Local_Search::Local_Search(void) { } inline Local_Search::~Local_Search(void) { } inline Solis_Wets_Base::Solis_Wets_Base(void) : size(0), max_its(10), max_successes(5), max_failures(5), expansion(2.0), contraction(0.5), deviates(NULL), bias(NULL) { } inline Solis_Wets_Base::Solis_Wets_Base(const unsigned int init_size, const unsigned int init_max_its, const unsigned int init_max_succ, const unsigned int init_max_fail, ConstReal init_expansion, ConstReal init_contraction) : size(init_size), max_its(init_max_its), max_successes(init_max_succ), max_failures(init_max_fail), expansion(init_expansion), contraction(init_contraction) { bias = new Real[size]; deviates = new Real[size]; } inline Solis_Wets_Base::~Solis_Wets_Base(void) { if(deviates!=NULL) { delete [] deviates; } if(bias!=NULL) { delete [] bias; } } inline void Solis_Wets_Base::reset(void) { ls_count = 0; // reset Statistics } inline int Solis_Wets_Base::terminate(void) const { return(0); // Don't terminate } inline Solis_Wets::Solis_Wets(void) : Solis_Wets_Base(), rho(1.0), lower_bound_on_rho(0.0) { } inline Solis_Wets::Solis_Wets(const unsigned int init_size, const unsigned int init_max_its, const unsigned int init_max_succ, const unsigned int init_max_fail, ConstReal init_rho, ConstReal init_lb_on_rho, ConstReal init_expansion, ConstReal init_contraction) : Solis_Wets_Base(init_size, init_max_its, init_max_succ, init_max_fail, init_expansion, init_contraction), rho(init_rho), lower_bound_on_rho(init_lb_on_rho) { } inline Solis_Wets::~Solis_Wets(void) { } inline char * Solis_Wets::shortname(void) { return "SW"; } inline char * Solis_Wets::longname(void) { return "Solis-Wets"; } inline Pseudo_Solis_Wets::Pseudo_Solis_Wets(void) : Solis_Wets_Base(), rho(NULL), lower_bound_on_rho(NULL), temp_rho(NULL) { } inline Pseudo_Solis_Wets::Pseudo_Solis_Wets(const unsigned int init_size, const unsigned init_max_its, const unsigned int init_max_succ, const unsigned int init_max_fail, ConstReal init_expansion, ConstReal init_contraction) : Solis_Wets_Base(init_size, init_max_its, init_max_succ, init_max_fail, init_expansion, init_contraction), rho(NULL), lower_bound_on_rho(NULL), temp_rho(NULL) { } inline Pseudo_Solis_Wets::Pseudo_Solis_Wets(const unsigned int init_size, unsigned init_max_its, const unsigned int init_max_succ, unsigned int init_max_fail, ConstReal init_expansion, ConstReal init_contraction, Real *const init_rho, Real *const init_lb_on_rho) : Solis_Wets_Base(init_size, init_max_its, init_max_succ, init_max_fail, init_expansion, init_contraction), rho(init_rho), lower_bound_on_rho(init_lb_on_rho) { temp_rho = new Real[init_size]; } inline Pseudo_Solis_Wets::~Pseudo_Solis_Wets(void) { if (rho!=NULL) { delete [] rho; } if (lower_bound_on_rho!=NULL) { delete [] lower_bound_on_rho; } if (temp_rho!=NULL) { delete [] temp_rho; } } inline char * Pseudo_Solis_Wets::shortname(void) { return "PSW"; } inline char * Pseudo_Solis_Wets::longname(void) { return "Pseudo-Solis-Wets"; } inline Solis_Wets1::Solis_Wets1(void) : Solis_Wets() { } inline Solis_Wets1::Solis_Wets1(const unsigned int init_size, const unsigned int init_max_its, const unsigned int init_max_succ, const unsigned int init_max_fail, ConstReal init_rho, ConstReal init_lb_on_rho, ConstReal init_expansion, ConstReal init_contraction) : Solis_Wets(init_size, init_max_its, init_max_succ, init_max_fail, init_rho, init_lb_on_rho, init_expansion, init_contraction) { } inline Solis_Wets1::~Solis_Wets1(void) { } inline double Solis_Wets1::gen_deviates(ConstReal rho) const { return(gennor(0.0, rho)); } inline Solis_Wets2::Solis_Wets2(void) : Solis_Wets() { } inline Solis_Wets2::Solis_Wets2(const unsigned int init_size, const unsigned int init_max_its, const unsigned int init_max_succ, const unsigned int init_max_fail, ConstReal init_rho, ConstReal init_lb_on_rho, ConstReal init_expansion, ConstReal init_contraction) : Solis_Wets(init_size, init_max_its, init_max_succ, init_max_fail, init_rho, init_lb_on_rho, init_expansion, init_contraction) { } inline Solis_Wets2::~Solis_Wets2(void) { } inline double Solis_Wets2::gen_deviates(ConstReal rho) const { return(genunf(-rho/2.0, rho/2.0)); } inline Pseudo_Solis_Wets1::Pseudo_Solis_Wets1(void) : Pseudo_Solis_Wets() { } inline Pseudo_Solis_Wets1::Pseudo_Solis_Wets1(const unsigned int init_size, const unsigned int init_max_its, const unsigned int init_max_succ, const unsigned int init_max_fail, ConstReal init_expansion, ConstReal init_contraction) : Pseudo_Solis_Wets(init_size, init_max_its, init_max_succ, init_max_fail, init_expansion, init_contraction) { } inline Pseudo_Solis_Wets1::Pseudo_Solis_Wets1(const unsigned int init_size, unsigned int init_max_its, const unsigned int init_max_succ, unsigned int init_max_fail, ConstReal init_expansion, ConstReal init_contraction, Real *const init_rho, Real *const init_lb_on_rho) : Pseudo_Solis_Wets(init_size, init_max_its, init_max_succ, init_max_fail, init_expansion, init_contraction, init_rho, init_lb_on_rho) { } inline Pseudo_Solis_Wets1::~Pseudo_Solis_Wets1(void) { } inline double Pseudo_Solis_Wets1::gen_deviates(ConstReal rho) const { return(gennor(0.0, rho)); } inline Pseudo_Solis_Wets2::Pseudo_Solis_Wets2(void) : Pseudo_Solis_Wets() { } inline Pseudo_Solis_Wets2::Pseudo_Solis_Wets2(const unsigned int init_size, const unsigned int init_max_its, const unsigned int init_max_succ, const unsigned int init_max_fail, ConstReal init_expansion, ConstReal init_contraction) : Pseudo_Solis_Wets(init_size, init_max_its, init_max_succ, init_max_fail, init_expansion, init_contraction) { } inline Pseudo_Solis_Wets2::Pseudo_Solis_Wets2(const unsigned int init_size, const unsigned int init_max_its, const unsigned int init_max_succ, const unsigned int init_max_fail, ConstReal init_expansion, ConstReal init_contraction, Real *const init_rho, Real *const init_lb_on_rho) : Pseudo_Solis_Wets(init_size, init_max_its, init_max_succ, init_max_fail, init_expansion, init_contraction, init_rho, init_lb_on_rho) { } inline Pseudo_Solis_Wets2::~Pseudo_Solis_Wets2(void) { } inline double Pseudo_Solis_Wets2::gen_deviates(ConstReal rho) const { return(genunf(-rho/2.0, rho/2.0)); } #endif src/autodock/changeState.cc0000444000017400001520000000617211451462773014200 0ustar mpmgl/* $Id: changeState.cc,v 1.8 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "constants.h" #include "qmultiply.h" #include "changeState.h" State changeState( const State& last, /* ...must be a normalized quaternion! */ ConstReal trnStep, ConstReal torStep, const int ntor, const Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], const int N_con[MAX_TORS]) { register int i; double t; int I_ranCon; double x0, r1, r2, t1, t2; Quat changeQuat; State now; /* ** Translation */ now.T.x = last.T.x + random_pm( trnStep ); now.T.y = last.T.y + random_pm( trnStep ); now.T.z = last.T.z + random_pm( trnStep ); /* ** Quaternion angular displacement */ /* ** This should produce a uniformly distributed quaternion, according to ** Shoemake, Graphics Gems III.6, pp.124-132, "Uniform Random Rotations", ** published by Academic Press, Inc., (1992) */ x0 = local_random(); r1 = random_sign * sqrt( 1 - x0 ); t1 = TWOPI * local_random(); changeQuat.x = sin( t1 ) * r1; changeQuat.y = cos( t1 ) * r1; r2 = random_sign * sqrt( x0 ); t2 = TWOPI * local_random(); changeQuat.z = sin( t2 ) * r2; changeQuat.w = cos( t2 ) * r2; /* ** Apply random change, to Last Quaternion */ qmultiply( &(now.Q), &(last.Q), &(changeQuat) ); now.ntor = ntor; for (i=0; i 0) { if (N_con[i] > 1) { /* If N_con was 2, I_ranCon could be 0 or 1, never 2 */ /* Select a random constraint */ I_ranCon = (int)((double)N_con[i] * local_random()); } else { /* Hobson's choice... */ I_ranCon = 0; } t = random_range(F_TorConRange[i][I_ranCon][LOWER], F_TorConRange[i][I_ranCon][UPPER]); now.tor[i] = WrpModRad(t); } else { t = last.tor[i] + random_pm( torStep ); now.tor[i] = WrpModRad(t); } }/*i*/ return(now); } /* EOF */ src/autodock/main.cc0000555000017400001520000062313312062247720012673 0ustar mpmgl/* AutoDock $Id: main.cc,v 1.194 2012/12/13 03:47:28 mp Exp $ ** Function: Performs Automated Docking of Small Molecule into Macromolecule **Copyright (C) 2009 The Scripps Research Institute. All rights reserved. ** All Rights Reserved. **____________________________________________________________________________ ** Primary Authors: ** Garrett Matthew Morris, C/C++ version ** David Goodsell, Original FORTRAN version 1.0 ** e-mail: goodsell@scripps.edu ** ** Other Contributors: see file AUTHORS ** ** Laboratory of Arthur J. Olson ** The Scripps Research Institute ** Department of Molecular Biology, MB5 ** 10550 North Torrey Pines Road ** La Jolla, CA 92037. **____________________________________________________________________________ ** Inputs: Docking parameter file, Small Molecule PDBQT file, ** macromolecular grid map files. ** Returns: Autodock Log File, includes docked conformation clusters (PDBQT) **____________________________________________________________________________ ** Modification Record (pre-CVS) ** Date Inits Comments ** 09/06/95 RSH Added code to handle GA/LS stuff ** DSG Quaternion rotations ** DSG Generates torsions from annotated pdb list ** DSG Generates internal energies ** DSG Performs a limited Cluster analysis of conformations ** 05/07/92 GMM C translation ** 05/14/92 GMM Time-dependent seed in random-number generation ** 10/29/92 GMM Application Visualization System (AVS) readable grid ** display file input. ** [AVS is a trademark of Stardent Computer Inc.] ** Also added the 'total_charge' check. ** 11/19/93 GMM #ifdef NOSQRT, with non-square-rooting acceleration. ** 09/26/94 GMM Cluster analysis now outputs RMS deviations. ** 09/28/94 GMM Modularized code. ** 10/02/94 GMM Distance constraints added, for Ed Moret. Accelerated. ** 09/06/95 RSH Incorporation of GA/SW tokens AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. *******************************************************************************/ #ifdef HAVE_CONFIG_H #include #endif #include #include // time_t time(time_t *tloc); #include // time_t time(time_t *tloc); #include #ifndef HAVE_SYSCONF #include "mingw_sysconf.h" // for sysconf(_SC_CLK_TCK) and possibly gethostname #endif #include using std::string; #define streq(a,b) (0==strcasecmp(a,b)) // case-independent string match // convenience macro for parsing the (many) single-argument DPF lines: // if not 1 (non-ignored) argument, stop, reporting fatal error #define get1arg(line, fmt, addr, token) if(1!=sscanf(line, fmt, addr))stop("syntax error in " token " line") // convenience macro for reporting syntax errors in DPF lines: #define syntaxstop(s) {char ss[LINE_LEN+50];sprintf(ss,"syntax error or illegal value in %s line",s);stop(ss);} // convenience macro for making value boolean (in place) #define mkbool(x) (x=((x)!=0)) // convenience macro for plural noun string #define pl(i) ((i==1)?"":"s") #include #include // tolower #include // sysconf /* the BOINC API header file */ #ifdef BOINC #include "diagnostics.h" #include "boinc_api.h" #include "filesys.h" // boinc_fopen(), etc... */ #endif #include "coliny.h" #include "hybrids.h" #include "ranlib.h" #include "gs.h" #include "ls.h" #include "rep.h" #include "support.h" #include "distdepdiel.h" #include "calculateEnergies.h" #include "conformation_sampler.h" #include "main.h" #include "alea.h" #include "timesys.h" // for struct tms // PSO //#include "call_cpso.h" #include "pso.h" #include "dimLibrary.h" #include "center_ligand.h" /* globals : */ extern int debug; extern int keepresnum; extern Real idct; extern Eval evaluate; int sel_prop_count = 0; // gs.cc debug switch static const char* const ident[] = {ident[1], "@(#)$Id: main.cc,v 1.194 2012/12/13 03:47:28 mp Exp $"}; // static (local to this source file main.cc) DPF-parsing state variables: static Boole parameter_library_found = FALSE; // was atom parm file specified? (not required) static Boole B_found_about_keyword = FALSE; //set false by 'move' true by 'about' static Boole B_found_tran0_keyword = FALSE; //set false by 'move' true by 'tran0' static Boole B_found_elecmap = FALSE; static Boole B_found_desolvmap = FALSE; static Boole B_atom_types_found = FALSE; static Boole B_havemap = FALSE; static Boole B_found_move_keyword = FALSE; static Boole B_found_ligand_types = FALSE; static Boole B_found_autodock_parameter_version = FALSE; static Boole B_have_flexible_residues = FALSE; // does the receptor have flexible residues /* local-to-main functions: */ static void exit_if_missing_elecmap_desolvmap_about(string keyword); // see bottom of main.cc static int getoutlev(char *line, int *outlev); // see bottom of main.cc 0==fail, 1==OK static int true_ligand_atoms = 0; // used by exit_if ... static void set_seeds( FourByteLong seed[2], char seedIsSet[2], const int outlev, FILE *logFile ); // see below static int processid(); // PSO - Particle Swarm Optimization - not officially supported // State Structure Variable DECLARATION int S ; // Swarm size double pso_xmin[PSO_D_MAX], pso_xmax[PSO_D_MAX]; // Intervals defining the search space int main (int argc, const char ** argv) { // MAX_GRID_PTS & MAX_MAPS // static MapType *map; // Use this with malloc, see grid.h and map_declare.h // map is used as map[MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS]; GridMapSetInfo *info; // this information is from the AVS field file // MAX_ATOMS // char atomstuff[MAX_ATOMS][MAX_CHARS]; char pdbaname[MAX_ATOMS][5]; Real crdorig[MAX_ATOMS][SPACE]; // original (possibly reoriented?) coords Real crdpdb[MAX_ATOMS][SPACE]; // PDB coordinates, recentered by "about" Real crd[MAX_ATOMS][SPACE]; // current coordinates according to State Real charge[MAX_ATOMS]; Real abs_charge[MAX_ATOMS]; Real qsp_abs_charge[MAX_ATOMS]; EnergyComponent peratomE[MAX_ATOMS]; int type[MAX_ATOMS]; int bond_index[MAX_ATOMS]; int ignore_inter[MAX_ATOMS]; // MAX_TORS // int tlist[MAX_TORS+1][MAX_ATOMS]; Real vt[MAX_TORS][SPACE]; Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2]; unsigned short US_TorE[MAX_TORS]; Boole B_isTorConstrained[MAX_TORS]; int N_con[MAX_TORS]; unsigned short US_torProfile[MAX_TORS][NTORDIVS]; // MAX_NONBONDS // NonbondParam *nonbondlist = new NonbondParam[MAX_NONBONDS]; // LINE_LEN // char error_message[LINE_LEN+100]; char message[LINE_LEN]; char line[LINE_LEN]; char torfmt[LINE_LEN]; char param[2][LINE_LEN]; char rms_atoms_cmd[LINE_LEN]; char c_mode_str[LINE_LEN]; char confsampler_type[LINE_LEN]; char autodock_parameter_version[LINE_LEN]; //eg 4.1.1 // filename max length is taken from system include file char FN_parameter_library[PATH_MAX]; char FN_ligand[PATH_MAX]; char FN_flexres[PATH_MAX]; char FN_rms_ref_crds[PATH_MAX]; char FN_clus[PATH_MAX]; char FN_watch[PATH_MAX]; char dummy_FN_ligand[PATH_MAX]; char FN_pop_file[PATH_MAX]; char FN_trj[PATH_MAX]; // MAX_CHARS char hostnm[MAX_CHARS]; // MAX_RECORDS // char PDBQT_record[MAX_RECORDS][LINE_LEN]; // SPACE (3) // Real lig_center[SPACE]; // MAX_RUNS // Real econf[MAX_RUNS]; // this is the list of energies printed in the histogram in "analysis" State sHist[MAX_RUNS]; /* qtnHist[MAX_RUNS][QUAT],torHist[MAX_RUNS][MAX_TORS];*/ State sUnbound; // State of the unbound ligand's conformation State sUnbound_ext; // State of the unbound ligand's conformation after extended-conformation search //// UNCOMMENT if using Step 2 in unbound calculation ---> State sUnbound_ls; // State of the unbound ligand's conformation after a local search State sUnbound_ad; // State of the unbound ligand's conformation after an AutoDock search char S_contype[8]; // MAX_ATOM_TYPES // char *ligand_atom_type_ptrs[MAX_ATOM_TYPES]; /* array of ptrs used to parse input line of atom type names */ ParameterEntry parameterArray[MAX_ATOM_TYPES]; // input nonbond and desolvation parameters static ParameterEntry * foundParameter; // internal DPF-parsing state variables static char seedIsSet[2]; // starts out empty (NULL chars) // gaussian torsion dihedral contraints Boole B_isGaussTorCon = FALSE; Boole B_constrain_dist; int iCon=0; Real F_A; Real F_Aova; Real F_tor; Real F_torPref; Real F_torHWdth; Real sqlower; Real squpper; // ELECSCALE converts between CGS units and SI units; // see, e.g. p 254, "Molecular Modeling and Simulation", by Tamar Schlick, Springer. // // Units of ELECSCALE are (Kcal/mol ) * (Angstrom / esu^2) // and this allows us to use distances in Angstroms and charges in esu... const Real ELECSCALE = 332.06363; // const Real ELECSCALE = 83.0159075; this ELECSCALE (corresponding to eps(r) = 1/4r) gives -7.13 kcal/mol for 1pgp Tests/test_autodock4.py //Real c=0.0; // energy evaluation working storage: Real cA; Real cB; Real eintra = 0.0; // sum of intramolecular energy for the ligand plus that of the protein Real einter = 0.0; // intermolecular energy between the ligand and the protein Real etotal = 0.0; Real torsFreeEnergy = 0.0; Real AD3_FE_coeff_estat = 1.000; // obsolete option in intelec // ligand setup - these must (should be..) reset for each serial ligand (not really supported - MPique) Real maxrad = -1.0; Real r2sum=0.0; static Boole B_haveCharges=FALSE; // Simulated annealing DPF-settable parameters: Boole B_linear_schedule = TRUE; /* TRUE is ADT default, other is geometric */ // ^^ MP TODO 2012 BY making TRUE default, there is no way to turn off Boole B_selectmin = TRUE; // adopt min instead of last state - ADT default TRUE Real e0max = 0; // minimum energy for simanneal initial state - 0 is ADT default int MaxRetries = 10000; // maximum number of retries for simanneal ligand init. 10000 is ADT default Real RT0 = /* 616.0*/ 100.; /* 616.0 was pre-4.2.5 default */ Real RTFac = 0.90; /* 0.95 was pre-4.2.5 default */ int ncycles = 50; /* 50 is ADT default */ int naccmax = 30000; /* 100 was pre-4.2.5 default */ int nrejmax = 30000; /* 100 was pre-4.2.5 default */ // note: trnStep0, qtwStep0, torStep0 also control 'investigate' // but (despite appearances) do not control GA mutations (MP 2012) Real trnFac = 1.0; /* 1.0 is ADT default: i.e., no reduction in geom sched */ Real trnStep0 = 0.2; /* 2 was pre-4.2.5 default */ Real trnStepFinal = 0; // no default value, must be set in DPF Real qtwFac = 1.0; /* 1.0 is ADT default: i.e., no reduction in geom sched */ Real qtwStep0 = DegreesToRadians( 5.0 ); /* 50 was pre-4.2.5 default */ Real qtwStepFinal = 0; // no default value, must be set in DPF Real torStep0 = DegreesToRadians( 5.0 ); /* 50 was pre-4.2.5 default */ Real torStepFinal = 0; // no default value, must be set in DPF Real torFac = 1.0; /* 1.0 is ADT default: i.e., no reduction in geom sched */ // simanneal file-based or real-time monitoring Boole B_write_trj = FALSE; Boole B_watch = FALSE; Boole B_acconly = FALSE; Boole B_either = FALSE; // simanneal internal variables, not directly settable in DPF: Real RTreduc; // RT decrease per cycle if linear_schedule // Real RJ = 8.31441; // in J/K/mol, Gas Constant, Atkins Phys.Chem., 2/e // Real Rcal = 1.9871917; // in cal/K/mol, Gas Constant, RJ/4.184 // Real T0K = 273.15; // 0 degrees Celsius, in K Boole B_tempChange = FALSE; Boole B_torReduc = FALSE; Boole B_trnReduc = FALSE; Boole B_qtwReduc = FALSE; Boole B_CalcTrnRF = FALSE; Boole B_CalcQtwRF = FALSE; Boole B_CalcTorRF = FALSE; Real unbound_internal_FE = 0.0; Real unbound_ext_internal_FE = 0.0; Real unbound_ad_internal_FE = 0.0; // LS local search (SW or PSW) Real rho = 1.0; // for SW Real lb_rho = 0.01; // for SW Real *rho_ptr = NULL; // for PSW array of rho Real *lb_rho_ptr = NULL; // for PSW array of lb_rho Real psw_trans_scale = 1.0; // 1 angstrom Real psw_rot_scale = 0.05; //about 3 degrees, we think Real psw_tors_scale = 0.1; //about 6 degrees // energy evaluation and potential scoring function parameters settable in DPF Unbound_Model ad4_unbound_model = Unbound_Default; //NOT Same_As_Bound so user can specify in dpf Real scale_1_4 = 0.5; Real scale_eintermol = 1.0; // scale factor for intermolecular energy term vs intra Boole B_include_1_4_interactions = FALSE; // FALSE was the default behaviour in AutoDock versions 1 to 3. Boole B_use_non_bond_cutoff = TRUE; Boole B_calcIntElec = TRUE; Boole B_calcIntElec_saved = FALSE; Real r_smooth=0.5; // vdw nonbond smoothing range, not radius, Ang - default 0.5 matches AutoGrid recommendations Real WallEnergy = 1000; /* Energy barrier beyond walls of gridmaps. 1000 is ADT default */ int xA = 12; int xB = 6; Real cA_unbound = 392586.8; // repulsive Real cB_unbound = 0.0; // attractive // set by read_parameter_library: Linear_FE_Model AD4; // Distance-dependence in Desolvation Term const double sigma = 3.6L; const double qsolpar = 0.01097L; EnergyBreakdown eb; initialise_energy_breakdown(&eb, 0, 0); static Output_pop_stats output_pop_stats; // initial population for LS, GA, GALS, PSO Boole B_RandomTran0 = TRUE; Boole B_RandomQuat0 = TRUE; Boole B_RandomDihe0 = TRUE; Boole B_reorient_random = FALSE; // if true, create a new random orientation before docking // cluster analysis Boole B_cluster_mode = FALSE; // if TRUE, writes to file named in DPF "cluster" Boole B_symmetry_flag = TRUE; Boole B_unique_pair_flag = FALSE; Boole B_write_all_clusmem = FALSE; Boole B_ShowTorE = FALSE; Boole B_rms_atoms_ligand_only = TRUE; // cluster on the ligand atoms only Boole B_rms_heavy_atoms_only = FALSE; // cluster on the ligand heavy atoms only, exclude hydrogens Real clus_rms_tol = 2.0; // 2.0 is ADT default // ligand atom types and matching receptor maps Boole B_charMap = FALSE; int atm1=0; int atm2=0; int a1=0; int a2=0; int atomC1; int atomC2; int dpf_keyword = -1; int h_index = -1; //index of hydrogen type if any int n_heavy_atoms_in_ligand = 0; int indcom = 0; // affinity/inhibition reporting controls: Real torsdoffac = 0.3113; int ligand_is_inhibitor = 1; int nruns = 50; // for GA/GALS and SIMANNEAL int natom = 0; // For energy breakdown of non-bonded interactions: int Nnb_array[3] = {0}; // number of nonbonds in the ligand, intermolecular and receptor groups static GroupEnergy group_energy; // energy components of each of the five groups (intra-ligand, inter, and intra-receptor...) Boole B_havenbp = FALSE; int nconf = 0; int nlig = 0; int nres = 0; int nmol = 0; int Nnb = 0; int ntor = 0; int ntor_ligand = 0; int ntorsdof = 0; int num_maps = 0; int num_atom_types = 0; int nval = 0; int nfields = 0; int trj_end_cyc = 0; int trj_begin_cyc = 0; int trj_freq = 0; int xA_unbound = 12; int xB_unbound = 6; int I_tor; int I_torBarrier; // for INVESTIGATE operation int OutputEveryNTests = 1000; int NumLocalTests = 10; int maxTests = 10000; /* int beg; */ /* int end; */ /* int imol = 0; */ // unsigned int min_evals_unbound = 250000; unsigned int max_evals_unbound = 1000000; int saved_sInit_ntor = 0; int confsampler_samples = 0; unsigned short US_energy; unsigned short US_tD; unsigned short US_torBarrier = TORBARMAX; unsigned short US_min = TORBARMAX; register int i = 0; register int j = 0; register int k = 0; //register int m = 0; register int xyz = 0; State sInit; /* Real qtn0[QUAT], tor0[MAX_TORS]; */ Quat q_reorient; Molecule ligand; /* ligand */ static Real F_A_from; static Real F_A_to; static Real F_lnH; static Real F_W; static Real F_hW; static FourByteLong clktck = 0; #ifndef VERSION static string version_num = "4.2.2"; #else static string version_num = VERSION; #endif struct tms tms_jobStart; struct tms tms_gaStart; struct tms tms_gaEnd; Clock jobStart; Clock gaStart; Clock gaEnd; EnergyTables *ad_energy_tables; // Holds vdw+Hb, desolvation & dielectric lookup tables EnergyTables *unbound_energy_tables; // Use for computing unbound energy & conformation Statistics map_stats; // GA parameters controlled in DPF static FourByteLong seed[2]; // also used by simanneal & investigate as of 4.2.5 release (default is process id, time) unsigned int pop_size = 150; // 150 is ADT default unsigned int num_generations = 0; // Don't terminate on the basis of number of generations unsigned int num_evals = 250000; unsigned int num_evals_unbound = num_evals; Selection_Mode s_mode = Proportional; int elitism = 1; // 1 is ADT default Real linear_ranking_selection_probability_ratio = 2.0; Xover_Mode c_mode = TwoPt; // can be: OnePt, TwoPt, Uniform or Arithmetic Real m_rate = 0.02; // 0.02 is ADT default Real c_rate = 0.80; // 0.80 is ADT default Real alpha = 0; // I believe is unused in existing GA code - MP 2012 Real beta = 1; // I believe is unused in existing GA code - MP 2012 Real localsearch_freq = 0.06; // 0.06 is ADT default Worst_Mode w_mode = AverageOfN; // note: no keyword to change this in DPF int window_size = 10; int low = 0; // unsure if is used in existing GA code - MP 2012 int high = 100; // unsure if is used in existing GA code - MP 2012 // local search (PSW) parameters controlled in DPF unsigned int max_its = 300; unsigned int max_succ = 4; unsigned int max_fail = 4; // internal variables for GA and GA/LS // For Branch Crossover Mode int end_of_branch[MAX_TORS]; EvalMode e_mode = Normal_Eval; Global_Search *GlobalSearchMethod = NULL; Local_Search *LocalSearchMethod = NULL; //// Local_Search *UnboundLocalSearchMethod = NULL; //Declaration of Variables for particle swarm optimization (PSO) // (defaults now set in constructor, see pso.h) //PSO in SODOCK // MP these max values are as received from ??? and seem excessive... float pso_tvmax = 2.0; float pso_qvmax = 1.0; float pso_rvmax = DegreesToRadians(50.0); PSO_Options pso_options ; // MP in progress info = (GridMapSetInfo *) calloc(1, sizeof(GridMapSetInfo) ); if(info == NULL) stop("failed to allocate grid info structure"); ad_energy_tables = (EnergyTables *) calloc(1, sizeof(EnergyTables) ); if(ad_energy_tables == NULL) stop("failed to allocate energy tables"); unbound_energy_tables = (EnergyTables *) calloc(1, sizeof(EnergyTables) ); if(unbound_energy_tables == NULL) stop("failed to allocate unbound energy tables"); // Create a coordinate at the origin: Coord origin; origin.x = 0.; origin.y = 0.; origin.z = 0.; //______________________________________________________________________________ /* ** Get the time at the start of the run... */ jobStart = times( &tms_jobStart ); //_____________________________________________________________________________ /* ** Boinc initialization */ #ifdef BOINC int flags = 0; int rc; flags = BOINC_DIAG_DUMPCALLSTACKENABLED | BOINC_DIAG_HEAPCHECKENABLED | BOINC_DIAG_REDIRECTSTDERR | BOINC_DIAG_REDIRECTSTDOUT ; boinc_init_diagnostics(flags); #ifdef BOINCCOMPOUND BOINC_OPTIONS options; options.main_program = false; options.check_heartbeat = false; // monitor does check heartbeat options.handle_trickle_ups = false; options.handle_trickle_downs = false; options.handle_process_control = false; options.send_status_msgs = true;// only the worker programs (i.e. model) sends status msgs options.direct_process_action = true;// monitor handles suspend/quit, but app/model doesn't // Initialisation of Boinc rc = boinc_init_options(options); //return 0 for success if( rc ){ fprintf(stderr,"BOINC_ERROR: boinc_init_options() failed \n"); exit(rc); } #else // All BOINC applications must initialize the BOINC interface: rc = boinc_init(); if (rc){ fprintf(stderr, "BOINC_ERROR: boinc_init() failed.\n"); exit(rc); } #endif #endif // set initial outlev value (void) getoutlev("default", &outlev); // see bottom of main.cc and constants.h if(outlev!=LOGFORADT) stop("default outlev fail"); // debug //______________________________________________________________________________ /* ** Parse the arguments in the command line... */ if ( setflags(argc,argv,version_num.c_str()) == -1) { exit(EXIT_FAILURE); } /* END PROGRAM */ //______________________________________________________________________________ /* ** Initialize torsion arrays and constants. */ int ltorfmt = 4; (void) strcpy( torfmt, "%*s" ); /* len(torfmt) is 3 chars */ for (j = 0; j < MAX_ATOMS; j++ ) { type[j] = 0; ignore_inter[j] = 0; } for (i = 0; i < MAX_TORS; i++ ) { for (j = 0; j < MAX_ATOMS; j++ ) { tlist[i][j] = 0; } } for (i = 0; i < MAX_TORS; i++ ) { B_isTorConstrained[i] = 0; US_torProfile[i][0] = 0; N_con[i] = 0; } initialiseState( &sInit ); initialiseState( &(ligand.S) ); initialiseQuat( &q_reorient ); // set to identity F_W = 360.0 / NTORDIVS; F_hW = F_W / 2.0; F_A_from = -360.0 + F_hW; F_A_to = 360.0 + F_hW; for (k = 0; k < MAX_RUNS; k++) { for (i = 0; i < MAX_TORS; i++ ) { sHist[k].tor[i] = 0.0; } } for (i = 0; i < MAX_TORS; i++ ) { if ( (ltorfmt += 4) > LINE_LEN ) { prStr( error_message, "%s: ERROR: MAX_TORS = %d torsions declared in \"constants.h\";\n\t LINE_LEN = %d, Therefore you must change \"LINE_LEN\" to exceed %d...\n", programname, MAX_TORS, LINE_LEN, 4+4*MAX_TORS ); stop( error_message ); } else { (void) strcat( torfmt, " %lf" ); /* add on 4 chars for each new torsion... */ } } /* len(torfmt) is 3+4*MAX_TORS chars */ for (j = 0; j < MAX_NONBONDS; j++) { nonbondlist[j].a1 = nonbondlist[j].a2 = 0; } for (j = 0; j < MAX_RUNS; j++) { econf[j] = 0.0; } B_constrain_dist = B_haveCharges = FALSE; ntor = atomC1 = atomC2 = 0; sqlower = squpper = 0.0; if (clktck == 0) { /* fetch clock ticks per second first time */ if ( (clktck = sysconf(_SC_CLK_TCK)) < (FourByteLong)0L) { stop("\"sysconf(_SC_CLK_TCK)\" command failed in \"main.c\"\n"); } else { idct = (Real)1.0 / (Real)clktck; if (debug) { pr(logFile, "N.B. debug is on and set to %d\n\n", debug); pr(logFile, "\n\nFYI: Number of clock ticks per second = %d\n", (int)clktck); pr(logFile, "FYI: Elapsed time per clock tick = %.3e milli-seconds\n\n\n\n", idct * 1000. ); } } } (void) strcpy(FN_rms_ref_crds,"unspecified filename\0"); //______________________________________________________________________________ /* ** log(x): compute the natural (base e) logarithm of x, */ F_lnH = ((Real)log(0.5)); //______________________________________________________________________________ /* ** Determine initial output level before we output anything. ** We must parse the entire DPF -- silently -- for any outlev settings ** or flexible residues file specification */ while( fgets(line, LINE_LEN, parFile) != NULL ) { /* Pass 1 PARSING-DPF parFile */ dpf_keyword = parse_dpf_line( line ); if(line[strlen(line)-1]=='\n') line[strlen(line)-1]='\0'; // remove newline if last char in line switch( dpf_keyword ) { case DPF_OUTLEV: /* ** outlev ** Output level, ** syntax errors found in this first pass could lead to crypic error ** messages since the DPF lines are not echoed in the first pass ** */ if(! getoutlev(line, &outlev)) { char msg[LINE_LEN+60]; sprintf(msg, "syntax error or illegal value in DPF outlev setting '%s'", line); stop(msg); } break; case DPF_FLEXRES: // The DPF specifies a flexible residues file // -- set a flag // -- get the filename B_have_flexible_residues = TRUE; get1arg( line, "%*s %s", FN_flexres, "FLEXIBLE_RESIDUES" ); break; default: break; } // switch( dpf_keyword ) } // while // Rewind DPF, so we can resume normal parsing (void) rewind( parFile ); //______________________________________________________________________________ /* ** Output banner... */ banner( version_num.c_str(), outlev, logFile); if ( outlev >= LOGBASIC ) { (void) fprintf(logFile, " main.cc $Revision: 1.194 $\n\n"); (void) fprintf(logFile, " Compiled on %s at %s\n\n\n", __DATE__, __TIME__); } //______________________________________________________________________________ /* ** Print the time and date when the log file was created... */ if(outlev>=LOGBASIC) { pr( logFile, "This file was created at:\t\t\t" ); printdate( logFile, 1 ); } (void) strcpy(hostnm, ""); #ifdef HAVE_GETHOSTNAME gethostname( hostnm, sizeof hostnm ); #endif if(hostnm[0]=='\0') strcpy(hostnm, "unknown_host"); else if (outlev>=LOGBASIC ) { pr( logFile, " using:\t\t\t\"%s\"\n", hostnm ); } //______________________________________________________________________________ if(outlev>=LOGFORADT) { (void) fprintf(logFile, "\n ________________________________________________________________\n\n"); (void) fprintf(logFile, " SETTING UP DEFAULT PARAMETER LIBRARY\n"); (void) fprintf(logFile, " ________________________________________________________________\n\n\n"); } //______________________________________________________________________________ // // Read in default parameters // setup_parameter_library(logFile, outlev, "default Unbound_Same_As_Bound", Unbound_Same_As_Bound, &AD4); // // Compute the look-up table for the distance-dependent dielectric function // if(outlev >= LOGETABLES) (void) fprintf(logFile, "\n\nPreparing Energy Tables for Bound Calculation:\n\n"); setup_distdepdiel(logFile, outlev, ad_energy_tables); if(outlev >= LOGETABLES) (void) fprintf(logFile, "Preparing Energy Tables for Unbound Calculation:\n\n"); setup_distdepdiel(logFile, outlev, unbound_energy_tables); // set initial default seeds for random number generator (function is below, at end of main.cc) set_seeds( seed, seedIsSet, outlev, logFile); //______________________________________________________________________________ if(outlev>LOGFORADT) { (void) fprintf(logFile, "\n ___________________________________________________\n\n"); (void) fprintf(logFile, " PARSING INPUT DOCKING PARAMETER FILE\n"); (void) fprintf(logFile, " ___________________________________________________\n\n"); } //______________________________________________________________________________ /* ** (Note: "dock_param_fn" set in "setflags.c"...) */ pr( logFile, "Docking parameter file (DPF) used for this docking:\t\t%s\n", dock_param_fn ); //______________________________________________________________________________ /* ** Start reading in the DPF parameter/run-control file, */ while( fgets(line, LINE_LEN, parFile) != NULL ) { /* Pass 2 PARSING-DPF parFile */ // "line" is a string containing the current line of the input DPF. (void) fflush(logFile); dpf_keyword = parse_dpf_line( line ); switch( dpf_keyword ) { case -1: sprintf( error_message, "DPF> %s\n%s: ERROR: Unrecognized keyword in docking parameter file.\n", line, programname ); stop( error_message ); break; case DPF_BLANK_LINE: case DPF_COMMENT: if(outlev>=LOGBASIC) pr( logFile, "DPF> %s\n", line ); break; default: if(outlev>LOGFORADT) pr(logFile, "\n\n"); if(outlev>=LOGBASIC) pr( logFile, "DPF> %s\n", line ); indcom = strindex( line, "#" ); /* truncate line at comment - # mark must be first character * in line, or else preceded by white space (blank or tab) */ if (indcom != -1 && (indcom==0 || (isascii(line[indcom-1]) && isspace(line[indcom-1]))) ) line[ indcom ] = '\0'; break; } /* switch */ switch( dpf_keyword ) { //______________________________________________________________________________ case DPF_BLANK_LINE: case DPF_COMMENT: break; //______________________________________________________________________________ case DPF_PARAMETER_VERSION: /* ** autodock_parameter_version string ** ** ** ** initial implementation ignores value of string */ B_found_autodock_parameter_version = 1==sscanf( line, "%*s %s", autodock_parameter_version ); pr( logFile, "\tAutodock parameter version %s.\n", autodock_parameter_version ); break; /*____________________________________________________________________________*/ case DPF_OUTPUT_POP_STATS: /* ** output_population_statistics [option string] * must be after outlev line to have effect */ nfields = sscanf( line, "%*s %s %d %d", c_mode_str, &output_pop_stats.everyNgens, &output_pop_stats.everyNevals ); if (nfields==3 && streq(c_mode_str, "basic")) { output_pop_stats.level = 1; // basic } // nothing besides "basic (int) (int)" is supported yet else stop("unsupported option in \"output_population_statistics\" line.\n"); break; /*____________________________________________________________________________*/ case DPF_OUTPUT_RESNUM_AS: /* ** pdbqt format for residues in dlgs * default is to keep the residue number string from input * possible values: 'resnum' and 'runnum' * intended to replace '-k' option in setflags.cc */ nfields = sscanf( line, "%*s %s", c_mode_str ); if (nfields==1 && streq(c_mode_str, "resnum")) { keepresnum = TRUE; // default } else if (nfields==1 && streq(c_mode_str, "runnum")) { keepresnum = FALSE; // old -k option } else stop("unsupported option in \"output_resnum_as\" line.\n"); break; /*____________________________________________________________________________*/ case DPF_OUTLEV: /* ** outlev ** Output level, */ if(! getoutlev(line, &outlev)) syntaxstop("outlev"); output_pop_stats.everyNgens = (unsigned int) OUTLEV0_GENS; // default pr( logFile, "Output Level = %d " , outlev); switch ( outlev ) { case LOGMIN: pr( logFile, "ONLY STATE VARIABLES OUTPUT, NO COORDINATES.\n" ); output_pop_stats.everyNgens = (unsigned int) OUTLEV0_GENS; break; case LOGMINCLUST: pr( logFile, "ONLY STATE VARIABLES AND CLUSTERING OUTPUT, NO COORDINATES.\n" ); output_pop_stats.everyNgens = (unsigned int) OUTLEV0_GENS; break; case LOGBASIC: pr( logFile, " BASIC OUTPUT DURING DOCKING (LOGBASIC).\n" ); output_pop_stats.everyNgens = (unsigned int) OUTLEV0_GENS; break; case LOGFORADT: pr( logFile, " ADT-COMPATIBLE OUTPUT DURING DOCKING.\n" ); output_pop_stats.everyNgens = (unsigned int) OUTLEV0_GENS; break; case LOGRUNV: pr( logFile, " EXPANDED OUTPUT DURING DOCKING.\n"); output_pop_stats.everyNgens = (unsigned int) OUTLEV1_GENS; break; case LOGLIGREAD: pr(logFile, " EXPANDED OUTPUT DURING LIGAND SETUP.\n" ); break; case LOGRECREAD: pr(logFile, " EXPANDED OUTPUT DURING LIGAND/RECEPTOR SETUP.\n" ); break; case LOGRUNVV: case LOGRUNVVV: pr( logFile, " FULL OUTPUT DURING DOCKING.\n"); output_pop_stats.everyNgens = (unsigned int) OUTLEV2_GENS; break; case LOGETABLES: case LOGNBINTE: case LOGNBINTEV: pr(logFile, " EXPANDED OUTPUT DURING ENERGY TABLE SETUP.\n" ); break; default: pr(logFile, " WARNING, undocumented outlev setting %d.\n", outlev ); break; } if(output_pop_stats.everyNgens>0) pr( logFile, "\n\tOutput population statistics every %u generations.\n", output_pop_stats.everyNgens ); else if(outlev>LOGFORADT) pr( logFile, "\n\tNever output generation-based population statistics.\n"); if(output_pop_stats.everyNevals>0) pr( logFile, "\n\tOutput population statistics every %u energy evaluations.\n", output_pop_stats.everyNevals ); else if(outlev>LOGFORADT) pr( logFile, "\n\tNever output evaluation-count-based population statistics.\n"); break; /*____________________________________________________________________________*/ case DPF_PARAMETER_LIBRARY: /* ** parameter_file AD4_parameters.dat ** or ** parameter_library AD4_parameters.dat ** ** initial implementation based on hsearch was suggested by Mike Pique */ parameter_library_found = 1==sscanf( line, "%*s %s", FN_parameter_library ); read_parameter_library(logFile, outlev, FN_parameter_library, &AD4); break; /*____________________________________________________________________________*/ case DPF_INCLUDE_1_4_INTERACTIONS: /* * include_1_4_interactions 0.5 * * Set the Boolean variable, B_include_1_4_interactions, to TRUE. * * NOTE: You must use this command _before_ the "move ligand.pdbqt" * command, since "include_1_4_interactions" affects how the Ligand * PDBQT specified by the "move" command will be interpreted. */ if (B_found_move_keyword == TRUE) { // If we have found the move keyword already, warn the user // that this command ("include_1_4_interactions 0.5") should have // been given before this! pr(logFile, "this INCLUDE_1_4_INTERACTIONS command must be before the \"move ligand.pdbqt\" command, since this command affects how the PDBQT file will be interpreted.\n\n"); stop(""); } get1arg( line, "%*s " FDFMT, &scale_1_4 , "INCLUDE_1_4_INTERACTIONS"); B_include_1_4_interactions = TRUE; print_1_4_message(B_include_1_4_interactions, scale_1_4, outlev, logFile); break; //______________________________________________________________________________ case DPF_SCALE_EINTERMOL: /* ** scale_eintermol ** re-scale intermolecular energy term */ get1arg( line, "%*s " FDFMT, &scale_eintermol, "SCALE_EINTERMOL"); pr(logFile," Intermolecular energy term will be scaled by factor %f\n", scale_eintermol); break; //______________________________________________________________________________ case DPF_SMOOTH: /* ** smooth r_smooth ** set internal non-bond table smoothing range (not radius) in Angstroms ** Typical value of r_smooth is 0.5 Angstroms */ if(B_found_ligand_types) { stop("You must specify the smoothing range before specifying the ligand_types."); } get1arg( line, "%*s " FDFMT, &r_smooth, "SMOOTH"); (void) fprintf( logFile, "\nInternal energy non-bond potentials will be smoothed over range %.3lf Angstrom\n\n", r_smooth); break; //______________________________________________________________________________ case DPF_INTELEC: /* ** intelec [ off ] ** Calculate internal electrostatic energies... */ nfields = sscanf( line, "%*s %s", param[0]); if ( streq(param[0], "off")) { B_calcIntElec = FALSE; if (outlev >= LOGBASIC) pr( logFile, "Electrostatic energies will not be calculated for interactions between moving atoms.\n"); } else { B_calcIntElec = TRUE; if (outlev >= LOGBASIC) pr( logFile, "Electrostatic energies will be calculated for all non-bonds between moving atoms.\n"); } // check for obsolete numeric parameter nfields = sscanf( line, "%*s " FDFMT, &AD3_FE_coeff_estat ); if (nfields == 1) { pr(logFile, "NOTE! Internal electrostatics will NOT be scaled by the factor specified by this command, %.4f -- the coefficient set by this command is ignored in AutoDock 4;\n", AD3_FE_coeff_estat); pr(logFile, " the coefficient that will actually be used should be set in the parameter library file.\n"); pr(logFile, " The coefficient for the electrostatic energy term is %.4f", AD4.coeff_estat); if (parameter_library_found) { pr( logFile, " as specified in parameter library \"%s\".\n", FN_parameter_library ); } else { pr( logFile, ", the factory default value.\n"); } stop("illegal obsolete numeric value in intelec line"); } break; //______________________________________________________________________________ case DPF_SEED: /* ** seed ** Set the random-number generator's seed value, */ nfields = sscanf( line, "%*s %s %s", param[0], param[1]); //pr(logFile, "%d seed%s found.\n", nfields, pl(nfields)); if ((nfields==2) || (nfields==1)) { for (i=0; i=LOGRUNV) pr(logFile,"Random number generator seed %d was seeded with the current time, value = %ld\n",i,seed[i]); } else if (streq(param[i], "pid")) { seedIsSet[i] = 'P'; seed[i] = processid(); if(outlev>=LOGRUNV) pr(logFile,"Random number generator seed %d was seeded with the process ID, value = %ld\n",i,seed[i]); } else { seedIsSet[i] = 'U'; seed[i] = atol(param[i]); if(outlev>=LOGRUNV) pr(logFile,"Random number generator seed %d was seeded with the user-specified value %ld\n",i,seed[i]); } }/*i*/ set_seeds( seed, seedIsSet, outlev, logFile); } else stop("Error encountered reading SEED line"); break; /*____________________________________________________________________________*/ case DPF_LIGAND_TYPES: /* * Read in the ligand atom type names, e.g. * * ligand_types C HD OA P # ligand atom type names * * The order of the arguments is the index that will * be used for look up in the grid maps, "map_index". */ // Use the function "parsetypes" to read in the atom types; // // The array "ligand_atom_type_ptrs" is returned, having been filled with pointers // to the beginning of each "atom type word" (not atom type characters); // In AutoDock 4, an atom type can be either 1 or 2 characters long. // caution: "parsetypes" modifies its first (string) argument // num_atom_types = parsetypes(line, ligand_atom_type_ptrs, MAX_ATOM_TYPES); if (num_atom_types<0){ prStr( error_message, "%s: ERROR! Too many atom types have been found: maximum is %d; we cannot continue !\n\n", programname, MAX_ATOM_TYPES ); pr_2x( logFile, stderr, error_message ); stop(error_message); } B_found_ligand_types = TRUE; info->num_atom_types = num_atom_types; for (i=0; iatom_type_name[i], ligand_atom_type_ptrs[i]); if (!strncmp(&info->atom_type_name[i][0], "H", 1)) h_index = i; #ifdef DEBUG (void) fprintf(logFile, "%d %s ->%s\n",i, ligand_atom_type_ptrs[i], info->atom_type_name[i]); (void) fprintf(logFile, "h_index =%d\n",h_index); #endif } if (num_atom_types > 0) { B_atom_types_found = TRUE; } else { prStr( error_message, "%s: ERROR! No atom types have been found; we cannot continue without this information!\n\n", programname ); pr_2x( logFile, stderr, error_message ); prStr( error_message, "%s: ERROR! Are you trying to use an AutoDock 3 DPF with AutoDock 4?\n\n", programname ); pr_2x( logFile, stderr, error_message ); stop(error_message); } if (debug > 0) { for (i=0; iatom_type_name[%d] = %s\n", i, info->atom_type_name[i] ); } } // For all ligand atom types... set up the map_index // "ligand_types" for (i=0; iatom_type_name[i]); if (foundParameter != NULL ) { // Not NULL means we have found this atom type's parameters. // Set the ParameterEntry's "map_index" member to the // 0-based index it had in the list of ligand types supplied in the DPF "types" line: foundParameter->map_index = i; parameterArray[i] = *(foundParameter); if (outlev >= LOGLIGREAD) { (void) fprintf( logFile, "Parameters found for ligand type \"%s\" (grid map index = %d, weighted well depth, epsilon = %6.4f, Rij = %6.4f)", foundParameter->autogrid_type, foundParameter->map_index, foundParameter->epsij, foundParameter->Rij); if (parameter_library_found) { pr( logFile, " in parameter library \"%s\".\n", FN_parameter_library ); } else { pr( logFile, "\n"); } } } else { // We could not find this parameter -- return error here prStr( error_message,"%s: ERROR: Unknown ligand atom type \"%s\"; add parameters for it to the parameter library first!\n", programname, info->atom_type_name[i]); pr_2x( logFile, stderr, error_message ); if (parameter_library_found) { prStr( error_message,"%s: Edit the parameter library file \"%s\" and try again.\n", programname, FN_parameter_library ); pr_2x( logFile, stderr, error_message ); } stop(error_message); } // if / else apm_find } // for i // Calculate the internal energy table // loop over atom types, i for (i=0; i RIJ_MAX)) { (void) fprintf( logFile, "WARNING: pairwise distance, Rij, %.2f, is not a very reasonable value for the equilibrium separation of two atoms! (%.2f Angstroms <= Rij <= %.2f Angstroms)\n\n", Rij, RIJ_MIN, RIJ_MAX); (void) fprintf( logFile, "Perhaps you meant to use \"intnbp_coeffs\" instead of \"intnbp_r_eps\"?\n\n"); /* gmm commented out for dave goodsell, mutable atoms * exit(EXIT_FAILURE); */ } /* Check that the epsij is reasonable */ if ((epsij < EPSIJ_MIN) || (epsij > EPSIJ_MAX)) { (void) fprintf( logFile, "WARNING: well-depth, epsilon_ij, %.2f, is not a very reasonable value for the equilibrium potential energy of two atoms! (%.2f kcal/mol <= epsilon_ij <= %.2f kcal/mol)\n\n", epsij, EPSIJ_MIN, EPSIJ_MAX); (void) fprintf( logFile, "Perhaps you meant to use \"intnbp_coeffs\" instead of \"intnbp_r_eps\"?\n\n"); /* gmm commented out for dave goodsell, mutable atoms * exit(EXIT_FAILURE); */ } /* Defend against division by zero... */ if (xA != xB) { double tmpconst = epsij / (Real)(xA - xB); cA = tmpconst * pow( (double)Rij, (double)xA ) * (Real)xB; cB = tmpconst * pow( (double)Rij, (double)xB ) * (Real)xA; if(outlev >= LOGETABLES) { pr(logFile, "\nCalculating internal non-bonded interaction energies for docking calculation;"); pr(logFile, "\n smoothing range is %.4f (i.e., d - %2f to d + %.2f Angstrom)\n", r_smooth, r_smooth/2, r_smooth/2); } intnbtable( &B_havenbp, a1, a2, info, cA, cB, xA, xB, is_hbond, r_smooth, AD4, sigma, ad_energy_tables, BOUND_CALCULATION, logFile, outlev); if(outlev>=LOGETABLES) pr(logFile, "\nCalculating internal non-bonded interaction energies for unbound conformation calculation;\n"); intnbtable( &B_havenbp, a1, a2, info, cA_unbound, cB_unbound, xA_unbound, xB_unbound, is_hbond, r_smooth, AD4, sigma, unbound_energy_tables, UNBOUND_CALCULATION, logFile, outlev); // Increment the atom type numbers, a1 and a2, for the internal non-bond table a2++; if (a2 >= info->num_atom_types) { a1++; a2 = a1; } } else { pr(logFile,"ERROR: Exponents must be different, to avoid division by zero!\n\tAborting...\n"); stop("exponent would cause division by zero"); } } // for j } // for i break; //______________________________________________________________________________ case DPF_FLD: /* ** fld ** GRID_DATA_FILE ** Read the (AVS-format) grid data file, .fld ** ** Fatal error if "ligand_types" has not already appeared. */ if(! B_found_ligand_types) { stop("You must specify the ligand_types before reading the grid data file."); } readfield( info, line, jobStart, tms_jobStart, outlev, logFile ); num_maps = 0; // Dynamically allocate memory for the maps, clear to 0. // We need space for all the atom maps (info->num_atom_types), // plus the electrostatic potential and the desolvation map free(map); // note: it is OK to free even if NULL info->num_all_maps = info->num_atom_types+NUM_NON_VDW_MAPS; info->num_alloc_maps = info->num_all_maps; info->map_alloc_size = info->num_alloc[Z] * info->num_alloc[Y] * info->num_alloc[X] * info->num_alloc_maps; map = (MapType *) calloc(info->map_alloc_size, sizeof(MapType)); if(outlev >= LOGRECREAD) { pr(logFile, "Allocating %d x %d x %d (x,y,z) grid of %d maps, %ld bytes\n", info->num_alloc[X] , info->num_alloc[Y] , info->num_alloc[Z] , info->num_alloc_maps, (long)info->map_alloc_size * sizeof(MapType)); } if (map == NULL) { pr(logFile, "Failed to allocate %d x %d x %d (x,y,z) grid of %d maps, %ld bytes\n", info->num_alloc[X] , info->num_alloc[Y] , info->num_alloc[Z] , info->num_alloc_maps, (long)info->map_alloc_size * sizeof(MapType)); prStr(error_message, "%s: Sorry, there is not enough memory to store the grid maps. Please use smaller maps and/or fewer atom types.\n", programname); stop(error_message); } break; //______________________________________________________________________________ case DPF_MAP: /* ** map ** ATOMIC AFFINITY, ELECTROSTATIC POTENTIAL OR DESOLVATION ENERGY GRID MAP ** Read in active site grid map... */ B_charMap = FALSE; if (B_atom_types_found == TRUE) { // Read in the AutoGrid atomic affinity map // map_index could be incremented here if we had the atom_type stored in each map... map_stats = readmap( line, outlev, jobStart, tms_jobStart, B_charMap, &B_havemap, num_maps, info, map, 'a' ); if( outlev >= LOGRECREAD ) pr(logFile, "Min= %.3lf Mean= %.3lf Max= %.3lf\n\n", map_stats.minimum, map_stats.mean, map_stats.maximum); num_maps++; } else { prStr( error_message, "%s: ERROR! No atom types have been found; we cannot continue without this information!\n\n", programname ); pr_2x( logFile, stderr, error_message ); prStr( error_message, "%s: ERROR! Are you trying to use an AutoDock 3 DPF with AutoDock 4?\n\n", programname ); pr_2x( logFile, stderr, error_message ); stop(error_message); } break; //______________________________________________________________________________ case DPF_ELECMAP: /* * elecmap file.e.map */ map_stats = readmap( line, outlev, jobStart, tms_jobStart, B_charMap, &B_havemap, num_maps, info, map, 'e' ); if( outlev >= LOGRECREAD ) pr(logFile, "Min= %.3lf Mean= %.3lf Max= %.3lf\n\n", map_stats.minimum, map_stats.mean, map_stats.maximum); ElecMap = num_maps; B_found_elecmap = TRUE; num_maps++; break; //______________________________________________________________________________ case DPF_DESOLVMAP: /* * desolvmap file.d.map */ map_stats = readmap( line, outlev, jobStart, tms_jobStart, B_charMap, &B_havemap, num_maps, info, map, 'd' ); if( outlev >= LOGRECREAD ) pr(logFile, "Min= %.3lf Mean= %.3lf Max= %.3lf\n\n", map_stats.minimum, map_stats.mean, map_stats.maximum); DesolvMap = num_maps; B_found_desolvmap = TRUE; num_maps++; break; //______________________________________________________________________________ case DPF_CHARMAP: /* ** charmap ** ATOMIC AFFINITY, ELECTROSTATIC POTENTIAL OR DESOLVATION ENERGY GRID MAP ** Read in active site grid map... */ B_charMap = TRUE; if (B_atom_types_found == TRUE) { // map_index could be incremented here if we had the atom_type stored in each map... map_stats = readmap( line, outlev, jobStart, tms_jobStart, B_charMap, &B_havemap, num_maps, info, map, 'c' ); if( outlev >= LOGRECREAD ) pr(logFile, "Min= %.3lf Mean= %.3lf Max= %.3lf\n\n", map_stats.minimum, map_stats.mean, map_stats.maximum); num_maps++; } else { prStr( error_message, "%s: ERROR! No atom types have been found; we cannot continue without this information!\n\n", programname ); pr_2x( logFile, stderr, error_message ); prStr( error_message, "%s: ERROR! Are you trying to use an AutoDock 3 DPF with AutoDock 4?\n\n", programname ); pr_2x( logFile, stderr, error_message ); stop(error_message); } break; //______________________________________________________________________________ case DPF_MOVE: /* ** move ligand_file.pdbqt ** Specify the movable ligand, */ // // Initialisations that must be done before reading in a new ligand... // if (num_maps != num_atom_types + NUM_NON_VDW_MAPS) { // dsolv map and elec map prStr(error_message, "\n\nMISSING MAP ERROR:\nnumber of maps %d does not match number expected for %d ligand types. \nUnable to continue.\n", num_maps, num_atom_types); stop(error_message); } nconf = 0; for (k = 0; k < MAX_RUNS; k++) { for (i = 0; i < MAX_TORS; i++ ) { sHist[k].tor[i] = 0.0; } econf[k] = 0.0; } for (j = 0; j < MAX_ATOMS; j++ ) { type[j] = 0; ignore_inter[j] = 0; } for (i = 0; i < MAX_TORS; i++ ) { for (j = 0; j < MAX_ATOMS; j++ ) { tlist[i][j] = 0; } B_isTorConstrained[i] = 0; US_torProfile[i][0] = 0; N_con[i] = 0; } for (j = 0; j < MAX_NONBONDS; j++) { nonbondlist[j].a1 = nonbondlist[j].a2 = 0; } for (j=0; j<3; j++) { Nnb_array[j] = 0; } initialiseState( &sInit ); initialiseState( &(ligand.S) ); initialiseQuat( &q_reorient ); // set to identity B_constrain_dist = B_haveCharges = FALSE; ntor = atomC1 = atomC2 = 0; ntor_ligand = 0; ntorsdof = 0; sqlower = squpper = 0.0; strcpy( FN_pop_file, ""); // means don't print pop_file Nnb = 0; ligand_is_inhibitor = 1; initialise_energy_breakdown(&eb, 0, 0); // // end of initialization // // this is the DPF_MOVE section... B_found_move_keyword = TRUE; B_found_about_keyword = FALSE; //set false by 'move', set true by 'about' B_found_tran0_keyword = FALSE; print_1_4_message(B_include_1_4_interactions, scale_1_4, outlev, logFile); natom=0; ligand = readPDBQT( line, num_atom_types, &natom, crdpdb, charge, &B_haveCharges, type, bond_index, pdbaname, FN_ligand, FN_flexres, B_have_flexible_residues, atomstuff, &n_heavy_atoms_in_ligand, &true_ligand_atoms, &B_constrain_dist, &atomC1, &atomC2, &sqlower, &squpper, &ntor, &ntor_ligand, tlist, vt, &Nnb, Nnb_array, nonbondlist, jobStart, tms_jobStart, hostnm, &ntorsdof, ignore_inter, B_include_1_4_interactions, PDBQT_record, end_of_branch, debug, outlev, logFile); #ifdef DEBUGTLIST // MP 2012-04 for(int t=0;t<=ntor;t++) { fprintf(logFile, "@@@ tlist[%2d] = %3d %3d %3d : ", t, tlist[t][0]+1, tlist[t][1]+1, tlist[t][2]); for(int aii=0;aii=LOGLIGREAD) { pr(logFile, "Special Boundary Conditions:\n"); pr(logFile, "____________________________\n\n"); pr(logFile, "AutoDock will ignore the following atoms in the input PDBQT file \nin intermolecular energy calculations:\n"); pr(logFile, "\n(This is because these residue atoms are at the boundary between \nflexible and rigid, and since they cannot move \nthey will not affect the total energy.)\n\n"); break; } } for (i=0;i=LOGLIGREAD) { pr(logFile, "Atom number %d: %s\n", i+1, atomstuff[i] ); } } pr(logFile, "\n"); if (!B_haveCharges) { pr( logFile, "%s: WARNING! No partial atomic charges have been supplied yet.\n\n",programname); } else { if (Nnb > 0) { if (outlev >= LOGLIGREAD) { pr(logFile,"Calculating the product of the partial atomic charges, q1*q2, for all %d non-bonded pairs...\n", Nnb); pr(logFile," -- Scaled q1*q2 means multiplied by both %.1lf (for conversion later on to kcal/mol)\n", (double)ELECSCALE); pr(logFile," and by the AD4 FF electrostatics coefficient, %.4lf\n\n", (double)AD4.coeff_estat); pr(logFile,"Non-bonded Scaled\n"); pr(logFile," Pair Atom1-Atom2 q1*q2 q1*q2\n"); pr(logFile,"__________ ___________ _________ _________\n"); } //outlev for (i = 0; i < Nnb; i++) { atm1 = nonbondlist[i].a1; atm2 = nonbondlist[i].a2; int t1 = nonbondlist[i].t1; int t2 = nonbondlist[i].t2; nonbondlist[i].desolv = ( parameterArray[t2].vol * (parameterArray[t1].solpar + qsp_abs_charge[atm1]) + parameterArray[t1].vol * (parameterArray[t2].solpar + qsp_abs_charge[atm2]) ); nonbondlist[i].q1q2 = charge[atm1] * charge[atm2]; nonbondlist[i].is_hbond = ad_energy_tables->is_hbond[t1][t2]; // MPique untested @@ if (outlev >= LOGLIGREAD) { pr(logFile," %4d %5d-%-5d %7.4f",i+1,atm1+1,atm2+1,nonbondlist[i].q1q2); }//outlev nonbondlist[i].q1q2 *= ELECSCALE * AD4.coeff_estat; if (outlev >= LOGLIGREAD) { pr(logFile," %8.4f\n",nonbondlist[i].q1q2); }//outlev } // for } // if NNb > 0 } // else sInit.ntor = ligand.S.ntor; ++nmol; ++nlig; break; /*____________________________________________________________________________*/ case DPF_FLEXRES: /* * flexible_residues file.pdbqt * This token is handled in pass 1, above. */ pr(logFile, "The flexible residues will be read in from \"%s\".\n", FN_flexres); break; #ifdef USING_COLINY /*____________________________________________________________________________*/ case DPF_COLINY: { //ostdiostream fstr(logFile); //ostdiostream fstr(logFile->_file); //CommonIO::set_streams(&fstr,&fstr,&cin); struct tms tms_colinyStart; struct tms tms_colinyEnd; Clock colinyStart; Clock colinyEnd; int coliny_seed; char algname[LINE_LEN]; char nruns_str[LINE_LEN]; (void) sscanf(line, "%*s %s %d", algname, &nruns); (void) sscanf(line, "%*s %s %s", algname, nruns_str); if (streq(algname,"help")) { std::vector initvec; coliny_init(algname, "", 0); prStr(error_message, "%s: ERROR: no optimizer type specified.", programname); stop(error_message); exit(EXIT_FAILURE); } else if (streq(nruns_str,"help")) { std::vector initvec; coliny_init(algname, nruns_str, 0); prStr(error_message, "%s: ERROR: no optimizer type specified.", programname); stop(error_message); exit(EXIT_FAILURE); } if (nruns>MAX_RUNS) { prStr(error_message, "%s: ERROR: %d runs requested, but only dimensioned for %d.\nChange \"MAX_RUNS\" in \"constants.h\".", programname, nruns, MAX_RUNS); stop(error_message); exit(EXIT_FAILURE); } exit_if_missing_elecmap_desolvmap_about("coliny"); evaluate.setup( crd, charge, abs_charge, qsp_abs_charge, type, natom, info, map, peratomE, nonbondlist, ad_energy_tables, Nnb, Nnb_array, &group_energy, B_calcIntElec, B_isGaussTorCon, B_isTorConstrained, B_ShowTorE, US_TorE, US_torProfile, vt, tlist, crdpdb, sInit, ligand, ignore_inter, B_include_1_4_interactions, scale_1_4, scale_eintermol, unbound_internal_FE, B_use_non_bond_cutoff, B_have_flexible_residues, true_ligand_atoms, outlev, logFile); evaluate.compute_intermol_energy(TRUE); char domain[1024]; // NOTE: Coliny enforces the bound constraints, but since the // torsion angles are periodic, we simply prevent the optimizer // from going too far. if (sInit.ntor > 0) { sprintf(domain,"[%f,%f] [%f,%f] [%f,%f] [-1000.0,1000.0]^3 [-3.1416,3.1416] [-3.1416,3.1416]^%d",(double)info->lo[X], (double)info->hi[X], (double)info->lo[Y], (double)info->hi[Y], (double)info->lo[Z], (double)info->hi[Z], sInit.ntor); //sprintf(domain,"[%f,%f] [%f,%f] [%f,%f] [-1.0,1.1]^3 [-6.2832,12.5664] [-6.2832,12.5664]^%d",(double)info->lo[X], (double)info->hi[X], (double)info->lo[Y], (double)info->hi[Y], (double)info->lo[Z], (double)info->hi[Z], sInit.ntor); } else { sprintf(domain,"[%f,%f] [%f,%f] [%f,%f] [-1000.0,1000.0]^3 [-3.1416,3.1416]",(double)info->lo[X], (double)info->hi[X], (double)info->lo[Y], (double)info->hi[Y], (double)info->lo[Z], (double)info->hi[Z]); } pr(logFile, "Number of Coliny %s dockings = %d run%s\n", algname, nruns, pl(nruns)) pr(logFile, "Search Domain: %s\n", domain); // // COLINY-SPECIFIC LOGIC - BEGIN // try { std::vector initvec, finalpt; // set up initial point initvec.resize(7+sInit.ntor); initvec[0] = sInit.T.x; initvec[1] = sInit.T.y; initvec[2] = sInit.T.z; initvec[3] = sInit.Q.x; initvec[4] = sInit.Q.y; initvec[5] = sInit.Q.z; initvec[6] = sInit.Q.w; for (j=0; j < sInit.ntor ; j++) { initvec[j+7] = DegreesToRadians(sInit.tor[j]); } coliny_init(algname, domain, sInit.ntor+7); for (j=0; j\n"); (void) fflush(stateFile); } (void) fflush(logFile); } catch (std::exception& err) { (void)fprintf(logFile, "Caught Exception: %s\n", err.what()); exit(EXIT_FAILURE); } } break; #endif //______________________________________________________________________________ case DPF_ABOUT: /* ** about ** Rotation center for current ligand, */ nfields = sscanf( line, "%*s " FDFMT3, &lig_center[X], &lig_center[Y], &lig_center[Z]); if(nfields!=3) syntaxstop("ABOUT"); pr( logFile, "Small molecule center of rotation =\t" ); pr( logFile, "(%+.3f, %+.3f, %+.3f)\n\n", lig_center[X], lig_center[Y], lig_center[Z]); B_found_about_keyword = TRUE; //set false by 'move' true by 'about' B_found_tran0_keyword = FALSE; if ( nmol == 0 || true_ligand_atoms==0) { pr( logFile, "Must specify a ligand PDBQT file, using the \"move\" command.\n"); } /* ** Zero-out on central point... */ maxrad = 0; for ( i=0; i= LOGLIGREAD && true_ligand_atoms>0) { pr( logFile, "Furthest true ligand atom from \"about\" center is %.3f Angstroms (maxrad).\n\n",maxrad); } break; /*____________________________________________________________________________*/ case DPF_REORIENT: /* * reorient random * # applies a random rotation to the input ligand * -OR- * reorient standard * # moves the ligand such that * # the first three atoms lie parallel to the xy-plane, and * # the first two atoms lie parallel to the x-axis * -OR- * reorient * # applies the specified rotation to the input ligand * * this modifies crdpdb but does not touch crdorig */ get1arg( line, "%*s %s", param[0], "REORIENT" ); { // Parse the reorient command if (streq(param[0],"random")) { // reorient random B_reorient_random = TRUE; // create a new random orientation before docking q_reorient = randomQuat(); } else if (streq(param[0],"standard")) { { // reorient standard B_reorient_random = FALSE; // do not create a new random orientation before docking if (true_ligand_atoms >= 3 ) { // Move the ligand such that // the first three atoms lie parallel to the xy-plane, and // the first two atoms lie parallel to the x-axis Vector vec_01, // vector between ligand atoms 0 and 1 vec_12, // vector between ligand atoms 1 and 2 vec_normal, // vector perpendicular to plane of vec_01 and vec_12 vec_x_axis, // vector along the X-axis vec_z_axis, // vector along the Z-axis vec_reorient_axis; // vector describing the axis about which to reorient // Set the X and Z axes: vec_x_axis[X] = 1.; vec_x_axis[Y] = 0.; vec_x_axis[Z] = 0.; vec_z_axis[X] = 0.; vec_z_axis[Y] = 0.; for (xyz = 0; xyz < SPACE; xyz++) { vec_01[xyz] = (double)( crdpdb[1][xyz] - crdpdb[0][xyz] ); vec_12[xyz] = (double)( crdpdb[2][xyz] - crdpdb[1][xyz] ); } // Compute the normal to vec_01 and vec_12 Cross_product( vec_normal, vec_01, vec_12 ); Print_vector( logFile, "vec_01", vec_01 ); Print_vector( logFile, "vec_12", vec_12 ); Print_vector( logFile, "vec_normal", vec_normal ); Print_vector( logFile, "vec_z_axis", vec_z_axis ); // Compute the angle between vec_01 and vec_12 double angle_012 = 0.; angle_012 = Angle_between( vec_01, vec_12 ); pr( logFile, "Angle between vectors 01 and 12 = %.2f degrees\n", RadiansToDegrees( angle_012 ) ); if ( ( fabs(angle_012) < APPROX_ZERO ) || ( ( fabs(angle_012) > (PI - APPROX_ZERO) ) && ( fabs(angle_012) < (PI + APPROX_ZERO) ) ) ) { // angle is too small or "too linear" to align the molecule into the xy-plane pr( logFile, "%s: WARNING! The angle between the first three atoms is not suitable (%6.3f degrees) to align them with the xy-plane.\n", programname, RadiansToDegrees( angle_012 ) ); } else { // Calculate angle between vec_normal and the z-axis double angle_n1z = 0.; // Angle between vec_normal and the z-axis angle_n1z = Angle_between( vec_normal, vec_z_axis ); pr( logFile, "Angle between vec_normal and vec_z_axis = %.2f degrees\n", RadiansToDegrees( angle_n1z ) ); // // We need to rotate the molecule about the normal to vec_normal and vec_z_axis Cross_product( vec_reorient_axis, vec_normal, vec_z_axis ); // Set the rotation axis for reorientation // Set the angle for reorientation of the first 3 atoms // into the xy-plane q_reorient = raaToQuat(vec_reorient_axis, -angle_n1z); // Rotate ligand into the xy-plane... // qtransform( origin, q_reorient, crdpdb, true_ligand_atoms ); qtransform( origin, q_reorient, crdpdb, true_ligand_atoms ); // Compute the updated vec_01, the vector between atom 0 and atom 1, // since the preceding "qtransform" changed the coordinates. for (xyz = 0; xyz < SPACE; xyz++) { vec_01[xyz] = (double)( crdpdb[1][xyz] - crdpdb[0][xyz] ); } // // Compute the angle between vec_01 and the x-axis: double angle_01x = 0.; angle_01x = Angle_between( vec_01, vec_x_axis ); // pr( logFile, "Angle between vector 01 and the x-axis = %.2f degrees\n", RadiansToDegrees( angle_01x ) ); // // The rotation axis to rotate the first two atoms, 0 and 1, // to be parallel to the x-axis, will be // perpendicular to the xy-plane, i.e. the z-axis, // since the molecule's first 3 atoms are now in the xy-plane. // Set the rotation angle: // Build the quaternion from the axis-angle rotation values: q_reorient = raaToQuat(vec_z_axis, angle_01x); } // angle_012 is appropriate to align into xy-plane } else { prStr( error_message, "%s: ERROR! Insufficient atoms in the ligand. There must be at least three atoms in the ligand to use this command.\n", programname ); stop( error_message ); // exits } } // reorient standard } else { { // reorient AxisAngle aa; B_reorient_random = FALSE; // do not create a new random orientation before docking // Read the specified initial orientation for the ligand nfields = sscanf( line,"%*s %lf %lf %lf %lf", &aa.nx, &aa.ny, &aa.nz, &aa.ang ); if ( nfields == 4 ) { // Normalise the vector defining the axis of rotation: // Make sure angle is in radians, and ranges from -PI to PI aa.ang = DegreesToRadians( aa.ang ); // convert from degrees to radians aa.ang = ModRad( aa.ang ); // wrap to range (0, 2*PI) using modulo 2*PI aa.ang = WrpRad( aa.ang ); // wrap to range (-PI, PI) pr( logFile, "After normalising the vector, and converting the angle to radians, the axis-angle rotation becomes ((%.3f, %.3f, %.3f), %.2f radians)\n", aa.nx, aa.ny, aa.ny, aa.ang); // Convert the rotation-about-axis components (nx,ny,nz,ang) // to a rotation-quaternion (x,y,z,w): q_reorient = AxisAngleToQuat(aa); } else { prStr( error_message, "%s: ERROR! Please specify the vector x,y,z and rotation angle (degrees) using four real numbers.\n", programname ); stop( error_message ); } } // reorient } // endif } // end parsing reorient command line reorient( logFile, true_ligand_atoms, atomstuff, crdpdb, charge, type, parameterArray, q_reorient, origin, ntor, tlist, vt, &ligand, debug, outlev); break; //______________________________________________________________________________ case DPF_TRAN0: /* ** tran0 ** Initial_translation, */ get1arg( line, "%*s %s", param[0], "TRAN0"); if (streq(param[0],"random")) { B_RandomTran0 = TRUE; ligand.S.T.x = sInit.T.x = random_range( info->lo[X], info->hi[X] ); ligand.S.T.y = sInit.T.y = random_range( info->lo[Y], info->hi[Y] ); ligand.S.T.z = sInit.T.z = random_range( info->lo[Z], info->hi[Z] ); } else { B_RandomTran0 = FALSE; nfields = sscanf( line,"%*s %lf %lf %lf", &(sInit.T.x), &(sInit.T.y), &(sInit.T.z)); if(nfields!=3) stop("syntax error in TRAN0 X Y Z line"); ligand.S.T.x = sInit.T.x; ligand.S.T.y = sInit.T.y; ligand.S.T.z = sInit.T.z; } B_found_tran0_keyword = TRUE; if (outlev >= LOGBASIC) { pr( logFile, "Initial translation =\t\t\t(%.3f, %.3f, %.3f) Angstroms\n", sInit.T.x, sInit.T.y, sInit.T.z ); } break; //______________________________________________________________________________ case DPF_QUAT0: case DPF_AXISANGLE0: case DPF_QUATERNION0: /* * Handles both axisangle0 and quaternion0 * * axisangle0 1. 0. 0. 0. * axisangle0 random * ( quat0 <--- deprecated ) * Initial_quaternion, specified as an axis and angle * * quaternion0 0. 0. 0. 1. * quaternion0 random * Initial_quaternion, specified as the four components (qx, qy, qz, qw) */ { // Local Block... double a, b, c, d; get1arg( line, "%*s %s", param[0], "QUATERNION0 or AXISANGLE0"); if (streq(param[0],"random")) { // Make a random initial quaternion, // and set the boolean B_RandomQuat0 to true, // so we can generate random quaternions in population-based methods. B_RandomQuat0 = TRUE; sInit.Q = randomQuat(); if (outlev >= LOGBASIC) { pr( logFile, "Each run will begin with a new, random initial orientation.\n"); } } else { // Read in the user-defined axis-angle values for the initial quaternion // and set the boolean B_RandomQuat0 to false, B_RandomQuat0 = FALSE; nfields = sscanf( line, "%*s %lf %lf %lf %lf", &a, &b, &c, &d); if(nfields!=4) stop("syntax error in AXISANGLE0 or QUATERNION0 values "); sInit.Q = (dpf_keyword == DPF_QUATERNION0) ? quatComponentsToQuat(a,b,c,d) : axisDegreeToQuat(a,b,c,d); } ligand.S.Q = sInit.Q; // LOGTODO fix logic in the next mess MP if (outlev >= LOGBASIC ) { if (dpf_keyword == DPF_QUATERNION0) { pr( logFile, "Initial quaternion, (x,y,z,w) =\t( %.3f, %.3f, %.3f, %.3f ),\n", sInit.Q.x, sInit.Q.y, sInit.Q.z, sInit.Q.w); } else { if (dpf_keyword == DPF_QUAT0 && !B_RandomQuat0) { pr( logFile, "WARNING quat0 command is obsolete. Now use quaternion0 or axisangle0 instead\n"); } if (!B_RandomQuat0) { pr( logFile, "Initial axis-angle, (nx,ny,nz,ang) =\t( %.3f, %.3f, %.3f, %.1f deg ),\n", a, b, c, d ); } pr( logFile, "Initial quaternion, (x,y,z,w) =\t( %.3f, %.3f, %.3f, %.3f ),\n", sInit.Q.x, sInit.Q.y, sInit.Q.z, sInit.Q.w); } #ifdef DEBUG pr( logFile, "Initial Quaternion sInit.Q:\n\n"); printQuat( logFile, sInit.Q ); pr( logFile, "Initial Quaternion ligand.S.Q:\n\n"); printQuat( logFile, ligand.S.Q ); #endif } } // end Local Block break; //______________________________________________________________________________ case DPF_NDIHE: /* ** ndihe ** Formerly, number of dihedral angles to be specified by "dihe0" */ if (outlev >= LOGMIN) { pr( logFile, "%s: WARNING! The \"ndihe\" command is no longer supported. The number of torsions in the PDBQT file(s) is the number that will be used (i.e. %d)\n", programname, ntor); } break; //______________________________________________________________________________ case DPF_DIHE0: /* ** dihe0 ** Initial dihedral angles, input in degrees, */ get1arg( line, "%*s %s", param[0], "DIHE0"); if (streq(param[0],"random")) { B_RandomDihe0 = TRUE; sInit.ntor = nval = ntor; for ( i=0; i= LOGBASIC) { pr( logFile, "%d initial torsion angles were detected on input line.\n", nfields ); } } nval = nfields; } if (nval != ntor) { pr( logFile, "%s: WARNING! The number of torsions specified (%d) does not match the number found in the PDBQT file (i.e. %d)\n", programname, nval, ntor); } for ( i=0; i LOGFORADT) pr( logFile, "\tInitial torsion %2d = %7.2f deg\n", (i+1), sInit.tor[i] ); /* sInit.tor is in degrees */ /* Convert sInit.tor[i] into radians */ ligand.S.tor[i] = sInit.tor[i] = DegreesToRadians( sInit.tor[i] ); /* sInit.tor is now in radians Added:05-01-95 */ } break; //______________________________________________________________________________ case DPF_TSTEP: /* ** tstep ** Simulated annealing Translation_step, */ nfields = sscanf( line, "%*s " FDFMT2, &trnStep0, &trnStepFinal ); if (nfields == 0) { stop( " Could not read any arguments in TSTEP line" ); } else if (nfields == EOF) { stop( "End of file encountered in TSTEP line"); } else if (nfields > 0) { pr( logFile, "Initial simanneal cycle, maximum translation step = +/- %-.1f Angstroms\n", trnStep0); } if (nfields == 2) { B_CalcTrnRF = TRUE; if (outlev >= LOGBASIC) { pr( logFile, "Final cycle, maximum translation step = +/- %-.1f Angstroms\n", trnStepFinal); pr( logFile, "Reduction factor will be calculated when number of cycles has been read in.\n"); } } break; //______________________________________________________________________________ case DPF_QSTEP: /* ** qstep ** Simulated annealing Quaternion_step, */ nfields = sscanf( line, "%*s " FDFMT2, &qtwStep0, &qtwStepFinal ); if (nfields == 0) { stop("could not read any arguments in QSTEP line" ); } else if (nfields == EOF) { stop("End of file encountered in QSTEP line"); } else if (nfields > 0) { if (outlev >= LOGBASIC) { pr( logFile, "Initial simanneal cycle, maximum quaternion angle step = +/- %-.1f deg\n", qtwStep0); } /* convert to radians */ qtwStep0 = DegreesToRadians( qtwStep0 ); } if (nfields == 2) { B_CalcQtwRF = TRUE; if (outlev >= LOGBASIC) { pr( logFile, "Final cycle, maximum quaternion angle step = +/- %-.1f deg\n", qtwStepFinal); pr( logFile, "Reduction factor will be calculated when number of cycles has been read in.\n"); } /* convert to radians */ qtwStepFinal = DegreesToRadians( qtwStepFinal ); } break; //______________________________________________________________________________ case DPF_DSTEP: /* ** dstep ** Simulated annealing Torsion_step, */ nfields = sscanf( line, "%*s " FDFMT2, &torStep0, &torStepFinal ); if (nfields == 0) { stop( "Could not read any arguments in DSTEP line" ); } else if (nfields == EOF) { stop( "End of file encountered in DSTEP line"); } else if (nfields > 0) { if (outlev >= LOGBASIC) { pr( logFile, "Initial simanneal cycle, maximum torsion angle step = +/- %-.1f deg\n", torStep0); } /* convert to radians */ torStep0 = DegreesToRadians( torStep0 ); } if (nfields == 2) { B_CalcTorRF = TRUE; if (outlev >= LOGBASIC) { pr( logFile, "Final simanneal cycle, maximum torsion angle step = +/- %-.1f deg\n", torStepFinal); pr( logFile, "Reduction factor will be calculated when number of simanneal cycles has been read in.\n"); } /* convert to radians */ torStepFinal = DegreesToRadians( torStepFinal ); } break; //______________________________________________________________________________ case DPF_TRNRF: /* ** trnrf ** Translation reduction factor, */ get1arg( line, "%*s " FDFMT, &trnFac, "TRNRF" ); if (outlev >= LOGBASIC) { pr( logFile, "Reduction factor for simanneal translations =\t%-.3f /cycle\n", trnFac ); } B_trnReduc = (trnFac != 1.); break; //______________________________________________________________________________ case DPF_QUARF: /* ** quarf ** Quaternion reduction factor, */ get1arg( line, "%*s " FDFMT, &qtwFac, "QRARF" ); if (outlev >= LOGBASIC) { pr( logFile, "Reduction factor for simanneal quaternion angle =\t%-.3f /cycle\n", qtwFac ); } B_qtwReduc = (qtwFac != 1.); break; //______________________________________________________________________________ case DPF_DIHRF: /* ** dihrf ** Torsion reduction factor, */ get1arg( line, "%*s " FDFMT, &torFac, "DIHRF" ); if (outlev >= LOGBASIC) { pr( logFile, "Reduction factor for simanneal torsion angles =\t%-.3f /cycle\n", torFac ); } B_torReduc = (torFac != 1.); break; //______________________________________________________________________________ case DPF_FLEX: /* ** flex ** Flexible side-chains, cannot translate: */ nmol++; nres++; break; //______________________________________________________________________________ case DPF_INTNBP_REQM_EPS: case DPF_INTNBP_COEFFS: /* ** intnbp_r_eps ** Read internal energy parameters: ** Lennard-Jones and Hydrogen Bond Potentials, ** DPF_INTNBP_REQM_EPS: Using epsilon and r-equilibrium values... ** DPF_INTNBP_COEFFS: Using coefficients... */ { // block for locals Real epsij; Real Rij; int xA, xB; nfields = sscanf( line, "%*s " FDFMT2 " %d %d %s %s", &Rij, &epsij, &xA, &xB, param[0], param[1] ); if(nfields!=6) stop("syntax error, not 6 values in INTNBP_R_EPS line"); if ( dpf_keyword == DPF_INTNBP_REQM_EPS ) { /* check that the Rij is reasonable */ /* SF ...but only if there are no G-atoms. */ /* SF RING CLOSURE */ if ((Rij <= 2.0 ) && (epsij >= EPSIJ_MAX )) { /* RING CLOSURE */ (void) fprintf( logFile, "Ring closure distance potential found for atom type %s :\n Equilibrium distance = %.2f Angstroms \n Equilibrium potential = %.6f Kcal/mol\n Pseudo-LJ coefficients = %d-%d \n\n", param[1] , Rij, epsij, xA, xB); /* SF RING CLOSURE */ } /* SF RING CLOSURE */ else { /* SF RING CLOSURE */ if ((Rij < RIJ_MIN) || (Rij > RIJ_MAX)) { (void) fprintf( logFile, "WARNING: pairwise distance, Rij, %.2f, is not a very reasonable value for the equilibrium separation of two atoms! (%.2f Angstroms <= Rij <= %.2f Angstroms)\n\n", Rij, RIJ_MIN, RIJ_MAX); (void) fprintf( logFile, "Perhaps you meant to use \"intnbp_coeffs\" instead of \"intnbp_r_eps\"?\n\n"); /* GMM COMMENTED OUT FOR DAVE GOODSELL, MUTABLE ATOMS * exit(EXIT_FAILURE); */ } /* check that the epsij is reasonable */ if ((epsij < EPSIJ_MIN) || (epsij > EPSIJ_MAX)) { (void) fprintf( logFile, "WARNING: well-depth, epsilon_ij, %.2f, is not a very reasonable value for the equilibrium potential energy of two atoms! (%.2f kcal/mol <= epsilon_ij <= %.2f kcal/mol)\n\n", epsij, EPSIJ_MIN, EPSIJ_MAX); (void) fprintf( logFile, "Perhaps you meant to use \"intnbp_coeffs\" instead of \"intnbp_r_eps\"? \n\n"); /* GMM COMMENTED OUT FOR DAVE GOODSELL, MUTABLE ATOMS * exit(EXIT_FAILURE); */ } } /* RING CLOSURE */ } /* Defend against division by zero... */ if (xA != xB) { if ( dpf_keyword == DPF_INTNBP_REQM_EPS ) { // Calculate the coefficients from Rij and epsij double tmpconst = epsij / (Real)(xA - xB); cA = tmpconst * pow( (double)Rij, (double)xA ) * (Real)xB; cB = tmpconst * pow( (double)Rij, (double)xB ) * (Real)xA; } else { cA = Rij; cB = epsij; } int a[2]; /* atom types of this interaction pair */ Boole is_hbond = FALSE; // MPique 2012 not implemented here for (int i=0;i<2;i++) { foundParameter = apm_find(param[i]); if ( NULL == foundParameter ) { prStr( error_message,"%s: ERROR: Unknown ligand atom type \"%s\"; add parameters for it to the parameter library first!\n", programname, param[i]); stop(" unknown ligand atom type"); } else a[i] = foundParameter->map_index; } pr(logFile, "\nCalculating internal non-bonded interaction energies for docking calculation;\n"); intnbtable( &B_havenbp, a[0], a[1], info, cA, cB, xA, xB, is_hbond, r_smooth, AD4, sigma, ad_energy_tables, BOUND_CALCULATION, logFile, outlev); pr(logFile, "\nCalculating internal non-bonded interaction energies for unbound conformation calculation;\n"); intnbtable( &B_havenbp, a[0], a[1], info, cA_unbound, cB_unbound, xA_unbound, xB_unbound, is_hbond, r_smooth, AD4, sigma, unbound_energy_tables, UNBOUND_CALCULATION, logFile, outlev ); } else { stop("ERROR: Exponents must be different, to avoid division by zero!\n\tAborting...\n"); exit(EXIT_FAILURE); } } // block for locals break; //______________________________________________________________________________ case DPF_UNBOUND_INTNBP_COEFFS: /* ** unbound_intnbp_coeffs ** Read internal energy parameters for unbound extended state calculation: */ nfields = sscanf( line, "%*s " FDFMT2 " %d %d", &cA_unbound, &cB_unbound, &xA_unbound, &xB_unbound ); if(nfields!=2) stop("syntax error, not 2 values in UNBOUND_INTNBP_COEFFS line"); pr(logFile, "\nSetting the internal non-bonded interaction energy parameters for the\nunbound docking calculation, E = %.1f / r^%d - %.1f / r^%d\n\n", cA_unbound, xA_unbound, cB_unbound, xB_unbound); break; //______________________________________________________________________________ case DPF_RT0: /* ** rt0 ** Initial Temperature, */ get1arg( line, "%*s " FDFMT, &RT0, "RT0" ); if (RT0 <= 0.) { stop("Negative or zero temperature in RT0 line"); } if (outlev >= 0) { pr( logFile, "\n\t\tTEMPERATURE SCHEDULE INFORMATION\n" ); pr( logFile, "\t\t________________________________\n\n" ); pr( logFile, " -1 -1 -1 -1\n" ); pr( logFile, "R = %5.3f J mol K = %5.3f cal mol K \n\n", RJ, Rcal ); pr( logFile, " -1\n" ); pr( logFile, "Initial R*Temperature = %8.2f cal mol\n", RT0 ); pr( logFile, " (=> Temperature = %8.2f K\n", RT0/Rcal ); pr( logFile, " or = %8.2f C)\n\n", RT0/Rcal - T0K ); } break; //______________________________________________________________________________ case DPF_RTRF: /* ** rtrf ** Temperature reduction factor, */ get1arg( line, "%*s " FDFMT, &RTFac, "RTRF"); if (outlev >= LOGBASIC) { pr( logFile, "R*Temperature reduction factor = %8.2f\t/cycle\n", RTFac ); } if (RTFac >= 1.) { stop("Cooling is impossible with a reduction\n\tfactor greater than or equal to 1.0!" ); } else if (RTFac == 0.0 ) { stop("Cooling is impossible with a ZERO reduction factor!" ); } else if (RTFac < 0.0 ) { stop("Cooling is impossible with a NEGATIVE reduction factor!" ); } break; //______________________________________________________________________________ case DPF_RUNS: /* ** runs ** Number of docking runs: GA or simanneal */ get1arg( line, "%*s %d", &nruns, "RUNS" ); if ( nruns > MAX_RUNS ) { prStr( error_message, "%s: ERROR: %d runs were requested, but AutoDock is only dimensioned for %d.\nChange \"MAX_RUNS\" in \"constants.h\".", programname, nruns, MAX_RUNS); stop( error_message ); } pr( logFile, "Number of runs = %d run%s\n", nruns, pl(nruns)); break; //______________________________________________________________________________ case DPF_CYCLES: /* ** cycles ** Number of constant temperature SA cycles, */ get1arg( line, "%*s %d", &ncycles, "CYCLES" ); if (ncycles < 0) stop("Negative number of cycles in CYCLES line"); if (outlev >= LOGBASIC) { pr( logFile, "Maximum number of cycles = %8d cycles\n", ncycles); } break; //______________________________________________________________________________ case DPF_ACCS: /* ** accs ** Maximum number of simanneal steps accepted, */ get1arg( line, "%*s %d", &naccmax, "ACCS" ); if (naccmax < 0) { stop("Negative number of accepted moves in ACCS line"); } if (outlev >= LOGBASIC) { pr( logFile, "Maximum number accepted per cycle =\t\t%8d steps\n", naccmax); } break; //______________________________________________________________________________ case DPF_REJS: /* ** rejs ** Maximum number of simanneal steps rejected, */ get1arg( line, "%*s %d", &nrejmax, "REJS" ); if (nrejmax < 0) stop("Negative number of rejected moves in REJS line"); if (outlev >= LOGBASIC) { pr( logFile, "Maximum number rejected per cycle =\t\t%8d steps\n", nrejmax); } break; //______________________________________________________________________________ case DPF_SELECT: /* ** select ** Select either minimum or last state from previous simanneal cycle, */ { // block for locals char selminpar = 'm'; get1arg( line, "%*s %c", &selminpar, "SELECT" ); switch(selminpar) { case 'm': case 'M': B_selectmin = TRUE; break; case 'l': case 'L': B_selectmin = FALSE; break; default: stop("unrecognized option in 'select' : must be 'l' or 'm'"); } } // block for locals break; //______________________________________________________________________________ case DPF_RMSTOL: /* ** rmstol ** Cluster tolerance, */ get1arg( line, "%*s " FDFMT, &clus_rms_tol, "RMSTOL"); if (outlev >= LOGBASIC) { pr( logFile, "Maximum RMS tolerance for conformational cluster analysis = %.2f Angstroms\n", clus_rms_tol); } break; //______________________________________________________________________________ case DPF_RMSREF: /* ** rmsref ** RMS Reference Coordinates: */ get1arg( line, "%*s %s", FN_rms_ref_crds, "RMSREF"); if (outlev >= LOGBASIC) { pr( logFile, "RMS reference coordinates will taken from \"%s\"\n", FN_rms_ref_crds ); } break; //______________________________________________________________________________ case DPF_RMSATOMS: /* ** rmsatoms ligand_only ** rmsatoms all ** ** Set the atoms to compute the RMSD values for cluster analysis ** either "ligand_only" (the default) or "all" moving atoms (ligand + receptor) */ nfields = sscanf( line, "%*s %s", rms_atoms_cmd); if (nfields != 1) { pr( logFile, "%s: ERROR: please specify an argument (either \"ligand_only\" or \"all\"). By default, only the ligand atoms will be used for the cluster analysis.\n", programname ); stop("error in RMSATOMS line"); } else { if ( streq( rms_atoms_cmd, "ligand_only")) { if (outlev >= LOGBASIC) { pr( logFile, "RMS clustering will be performed on the ligand atoms only.\n" ); } B_rms_atoms_ligand_only = TRUE; // cluster on the ligand atoms only } else if ( streq( rms_atoms_cmd, "all")) { if (outlev >= LOGBASIC) { pr( logFile, "RMS clustering will be performed on the moving atoms of the receptor plus all the ligand atoms.\n" ); } B_rms_atoms_ligand_only = FALSE; // cluster on the ligand atoms plus moving receptor atoms } else { if (outlev >= LOGBASIC) { pr( logFile, "RMS clustering will be performed on the ligand atoms only.\n" ); } B_rms_atoms_ligand_only = TRUE; // cluster on the ligand atoms only } } break; //______________________________________________________________________________ case DPF_TRJFRQ: /* ** trjfrq ** Trajectory frequency, */ get1arg( line, "%*s %d", &trj_freq, "TRJFRQ"); B_write_trj = (trj_freq > 0); if (outlev >= LOGBASIC) { pr( logFile, UnderLine ); pr( logFile, "\t\tTRAJECTORY INFORMATION\n" ); pr( logFile, "\t\t______________________\n\n\n" ); } if (B_write_trj) { if (outlev >= LOGBASIC) { pr( logFile, "Output frequency for simanneal trajectory frames =\tevery %d step%s\n", trj_freq, (trj_freq > 1)?"s.":"." ); } } else { if (outlev >= LOGBASIC) { pr( logFile, "No trajectory of simanneal states will be written.\n\n" ); pr( logFile, "Subsequent \"trjbeg\", \"trjend\", \"trjout\" and \"trjsel\" parameters will be ignored.\n\n" ); } } break; //______________________________________________________________________________ case DPF_TRJBEG: /* ** trjbeg ** Trajectory begin cycle, */ get1arg( line, "%*s %d", &trj_begin_cyc, "TRJBEG" ); if (outlev >= LOGBASIC) { pr( logFile, "Begin outputting trajectory of states at cycle:\t%d\n", trj_begin_cyc ); } if (trj_begin_cyc < 0) { trj_begin_cyc = 0; } else if (trj_begin_cyc > ncycles) { trj_begin_cyc = trj_end_cyc = ncycles; } --trj_begin_cyc; break; //______________________________________________________________________________ case DPF_TRJEND: /* ** trjend ** Trajectory end cycle, */ get1arg( line, "%*s %d", &trj_end_cyc, "TRJEND" ); if (outlev >= LOGBASIC) { pr( logFile, "Cease outputting trajectory of states at cycle:\t%d\n", trj_end_cyc ); } if (trj_end_cyc > ncycles) { trj_end_cyc = ncycles; } else if (trj_end_cyc < 0) { trj_end_cyc = 1; } --trj_end_cyc; break; //______________________________________________________________________________ case DPF_TRJOUT: /* ** trjout ** Trajectory file, */ get1arg( line, "%*s %s", FN_trj, "TRJOUT" ); if (outlev >= LOGBASIC) { pr( logFile, "\nWrite trajectory of state variables to file: \"%s\"\n", FN_trj); } break; //______________________________________________________________________________ case DPF_TRJSEL: /* ** trjsel ** Trajectory select, */ { // block for locals char out_acc_rej = '?'; get1arg( line, "%*s %c", &out_acc_rej, "TRJSEL" ); B_acconly = (out_acc_rej == 'A'); B_either = (out_acc_rej == 'E'); if(!(B_acconly || B_either)) { stop("Missing or unknown accepted/rejected TRJSEL output flag.\n" ); } } // block for locals break; //______________________________________________________________________________ case DPF_EXTNRG: /* ** extnrg ** Wall Energy, */ get1arg( line, "%*s " FDFMT, &WallEnergy, "EXTNRG" ); if (outlev >= LOGBASIC) { pr( logFile, "External grid energy (beyond grid map walls) = %.2f\n\n", WallEnergy ); } break; //______________________________________________________________________________ case DPF_CLUSTER: /* ** cluster ** Cluster mode, */ get1arg( line, "%*s %s", FN_clus, "CLUSTER" ); B_cluster_mode = TRUE; if (outlev >= LOGBASIC) { pr( logFile, "Cluster mode is now set.\n\n" ); } clmode( num_atom_types, clus_rms_tol, hostnm, jobStart, tms_jobStart, B_write_all_clusmem, FN_clus, crdpdb, lig_center, B_symmetry_flag, B_unique_pair_flag, FN_rms_ref_crds, B_rms_heavy_atoms_only, h_index, outlev, logFile); // note : clmode exits program ! break; //______________________________________________________________________________ case DPF_CLUSALL: /* ** write_all_clusmem ** Write all cluster members... */ B_write_all_clusmem = TRUE; if (outlev >= LOGBASIC) { pr( logFile, "All members of each cluster will be written out after the clustering histogram.\n(This is instead of outputting just the lowest energy member in each.)\n\n" ); } break; //______________________________________________________________________________ case DPF_RMSNOSYM: /* ** rmsnosym ** Calculate RMS values in the normal way, ** ignoring any atom-type equivalences... */ B_symmetry_flag = FALSE; if (outlev >= LOGBASIC) { pr( logFile, "Symmetry will be ignored in RMS calculations.\n\n" ); } break; //______________________________________________________________________________ case DPF_RMSMODE: /* ** rmsmode atype|unique_pair|heavy_atoms_only ** Calculate symmetrical RMS values ** considering each atom to be paired at most one time (unique_pair) ** considering only non-hydrogen atoms (heavy_atoms) ** or used repeatedly (atype) (AD 4.2 default) */ char rms_mode[LINE_LEN]; get1arg( line, "%*s %s", rms_mode , "RMS_MODE"); if (streq(rms_mode, "unique_pair")||streq(rms_mode, "uniquepair")) { B_unique_pair_flag = TRUE; if (outlev >= LOGBASIC) { pr( logFile, "Symmetry in RMS calculations will consider only unique atom pairs.\n\n" ); } } else if (streq(rms_mode, "atype")) { B_unique_pair_flag = FALSE; if (outlev >= LOGBASIC) { pr( logFile, "Symmetry in RMS calculations will consider all atom pairs.\n\n" ); } } else if (streq(rms_mode, "heavy_atoms_only")) { B_rms_heavy_atoms_only = TRUE; // cluster on the ligand heavy atoms only, excluding hydrogens if (outlev >= LOGBASIC) { pr( logFile, "RMS calculations will consider only heavy atom pairs.\n\n" ); } } else { pr( logFile, "%s: ERROR: Unrecognized rms mode type \"%s\" .\n", programname, rms_mode ); stop(""); } if (B_rms_heavy_atoms_only && B_unique_pair_flag) if (outlev >= LOGBASIC) { pr( logFile, "RMS calculations will consider only unique pairs of heavy atoms.\n\n" ); } break; //______________________________________________________________________________ case DPF_SCHEDGEOMETRIC: /* ** geometric_schedule ** Use a deprecated geometric temperature ** reduction schedule. This was the default before 4.2.5 */ B_linear_schedule = FALSE; if (outlev >= LOGBASIC) { pr( logFile, "A geometric temperature reduction schedule will be used...\n\n" ); } break; //______________________________________________________________________________ //______________________________________________________________________________ case DPF_SCHEDLIN: /* ** linear_schedule ** Use a linear (arithmetic) temperature ** reduction schedule. This is necessary for ** more accurate entropy estimations... ** This is the default as of 4.2.5 */ B_linear_schedule = TRUE; if (outlev >= LOGBASIC) { pr( logFile, "A linear temperature reduction schedule will be used...\n\n" ); } break; //______________________________________________________________________________ case DPF_WATCH: /* ** watch ** for watching a job's simanneal progress PDBQT file in AVS, */ get1arg( line, "%*s %s", FN_watch, "WATCH"); if (B_write_trj) { pr(logFile,"\nAutoDock will create the simanneal watch-file \"%s\", for real-time monitoring of runs.\n\n", FN_watch); pr(logFile,"\nThe watch-file will be updated every %d moves, in accordance with the trajectory parameters..\n\n", trj_freq); B_watch = TRUE; } else { pr(logFile,"\nYou must set \"trjfrq\" to be greater than zero. No watch-file will be created.\n\n"); B_watch = FALSE; } break; //______________________________________________________________________________ case DPF_GAUSSTORCON: case DPF_HARDTORCON: /* ** "gausstorcon" Add Gaussian torsion contraints, ** "hardtorcon" Add Hard torsion contraints, */ nfields = sscanf( line, "%*s %d " FDFMT2, &I_tor, &F_torPref, &F_torHWdth); // I am not sure how many tokens are needed, so not guarding. M Pique 2010 if (I_tor <= 0) { pr( logFile, "\nTorsion IDs less than 1 (%d) are not allowed!\n\n", I_tor); stop(""); } else if (I_tor > ntor) { pr( logFile, "\nRequested torsion ID (%d) is larger than the number of torsions found (%d)!\n\n", I_tor, ntor); } else { /* torsion-ID accepted */ --I_tor; /* Because humans start at 1, and C at 0... */ if ( B_isTorConstrained[I_tor] == 0 ) { if (dpf_keyword == DPF_GAUSSTORCON) { B_isGaussTorCon = TRUE; B_isTorConstrained[I_tor] = 1; /* ** Initialize... Torsion Energy Profile... ** Set energies at every torsion division ** to the user-defined (maximum) barrier energy, */ for (US_tD = 0; US_tD < NTORDIVS; US_tD++) { US_torProfile[I_tor][US_tD] = US_torBarrier; } } else { /* ** DPF_HARDTORCON */ B_isTorConstrained[I_tor] = 2; } } if (dpf_keyword == DPF_GAUSSTORCON) { (void) strcpy( S_contype, " half-" ); } else { (void) strcpy( S_contype, " " ); } /* ** F_torPref ranges from -180.0 to +180.0 degrees... */ F_torPref = WrpDeg(ModDeg(F_torPref)); if (F_torHWdth < 0.) { pr(logFile,"\nI'm sorry, negative%swidths (%.1f) are not allowed. I will use the default (%.1f) instead.\n\n", S_contype, F_torHWdth, DEFHWDTH); F_torHWdth = DEFHWDTH; } else if (F_torHWdth > 90.) { pr(logFile,"\nI'm sorry, your requested%swidth (%.1f) is too large. I will use the default (%.1f) instead.\n\n", S_contype, F_torHWdth, DEFHWDTH); F_torHWdth = DEFHWDTH; } pr( logFile, "For torsion %d, Adding a constrained-torsion zone centered on %.1f degrees;\n%swidth = %.1f degrees.\n\n", 1+I_tor, F_torPref, S_contype, F_torHWdth); if (dpf_keyword == DPF_GAUSSTORCON) { /* ** Calculate the torsion energy profile; ** combine this with previous profile without ** losing any information. */ for (F_A = F_A_from; F_A <= F_A_to; F_A += F_W) { F_Aova = (F_A - F_torPref) / F_torHWdth; US_energy = (unsigned short) (((Real)US_torBarrier) * (1.0 - exp(F_lnH * F_Aova*F_Aova))); /* ** if F_A(<-180.or>180), wrap to -180to180, */ F_tor = WrpDeg(ModDeg(F_A)); /* ** Convert from F_tor to US_tD */ US_tD = (unsigned short) ((F_tor - F_hW + 180.)/F_W); US_torProfile[I_tor][US_tD] = min(US_energy,US_torProfile[I_tor][US_tD]); }/* for F_A */ /* ** Ensure that the lowest point(s) in the profile are ** zero... */ US_min = TORBARMAX; for (US_tD = 0; US_tD < NTORDIVS; US_tD++) { US_min = min(US_min,US_torProfile[I_tor][US_tD]); } for (US_tD = 0; US_tD < NTORDIVS; US_tD++) { US_torProfile[I_tor][US_tD] -= US_min; } } else { /*DPF_HARDTORCON*/ iCon = N_con[I_tor] + 1; if (iCon < MAX_TOR_CON) { F_TorConRange[I_tor][N_con[I_tor]][LOWER] = F_torPref - 0.5* F_torHWdth; F_TorConRange[I_tor][N_con[I_tor]][UPPER] = F_torPref + 0.5* F_torHWdth; N_con[I_tor] = iCon; } else { pr(logFile,"\n\n I'm sorry, you can only have %d (=MAX_TOR_CON) torsion constraints.\nIf you need more, change the \"#define MAX_TOR_CON\" line in \"constants.h\".\n\n",MAX_TOR_CON); }/* Still room to add another constraint. */ } /*DPF_HARDTORCON*/ }/* torsion-ID accepted */ break; //______________________________________________________________________________ case DPF_BARRIER: /* ** barrier ** Define torsion-barrier energy... */ get1arg( line, "%*s %d", &I_torBarrier, "BARRIER"); US_torBarrier = (unsigned short)I_torBarrier; US_torBarrier = min(US_torBarrier, TORBARMAX); pr(logFile,"\nTorsion barrier energy is set to %uhd\n\n", US_torBarrier); break; //______________________________________________________________________________ case DPF_SHOWTORPEN: /* ** showtorpen ** Show torsion's penalty energy. */ B_ShowTorE = TRUE; pr(logFile,"\nConstrained torsion penalty energies will be stored during docking, and output after each run\n\n"); break; //______________________________________________________________________________ case DPF_E0MAX: /* ** e0max ** Set simanneal max initial energy, and, optionally, number of retries */ nfields = sscanf( line, "%*s " FDFMT " %d", &e0max, &MaxRetries ); if (nfields == 0) { stop("Could not read any arguments in E0MAX line" ); } else if (nfields == EOF) { stop("End of file encountered in E0MAX line"); } else if (nfields == 1) { pr(logFile,"Using the default maximum number of retries for simanneal initialization, %d retries.\n", MaxRetries); } else if (nfields == 2) { pr(logFile,"Using user-specified maximum number of retries for simanneal initialization, %d retries.\n", MaxRetries); } if (e0max < 0.) stop("e0max must be positive"); pr(logFile,"If the simanneal initial energy is greater than e0max, %.3f,\nthen a new, random initial state will be created.\n\n",e0max); break; //______________________________________________________________________________ case DPF_SIMANNEAL: /* ** simanneal */ /* optional argument is alternate way to specify nruns : */ nfields = sscanf( line, "%*s %d",&nruns); if ( nruns > MAX_RUNS ) { prStr( error_message, "%s: ERROR: %d runs requested, but only dimensioned for %d.\nChange \"MAX_RUNS\" in \"constants.h\".", programname, nruns, MAX_RUNS); stop( error_message ); } pr( logFile, "Number of simanneal runs = %d nruns\n\n", nruns); pr( logFile, "Maximum number of cycles per run = %d cycles\n\n", ncycles); if (B_linear_schedule) { RTreduc = RT0 / ncycles; if (outlev >= LOGBASIC) { pr( logFile, "A linear temperature reduction schedule was requested...\n" ); pr( logFile, "Annealing temperature will be reduced by %.3f cal mol per cycle.\n", RTreduc ); } } /* ** Calculate reduction factor based on initial and final step values, ** and number of cycles... */ if (B_CalcTrnRF) { trnFac = RedFac(trnStep0, trnStepFinal, ncycles-1); pr( logFile, "Calculated reduction factor for simanneal translations = %-.3f /cycle\n", trnFac); } B_trnReduc = (trnFac != 1.); if (B_CalcQtwRF) { qtwFac = RedFac(qtwStep0, qtwStepFinal, ncycles-1); pr( logFile, "Calculated reduction factor for simanneal quaternion angle = %-.3f /cycle\n", qtwFac ); } B_qtwReduc = (qtwFac != 1.); if (B_CalcTorRF) { torFac = RedFac(torStep0, torStepFinal, ncycles-1); pr( logFile, "Calculated reduction factor for simanneal torsion angles = %-.3f /cycle\n", torFac ); } B_torReduc = (torFac != 1.); B_tempChange = ( RTFac != 1.0 ); if(outlev >= LOGBASIC) { if ( B_selectmin ) { pr( logFile, "%s will begin each new cycle\nwith the state of minimum energy from the previous annealing cycle.\n", programname); } else { pr( logFile, "%s will begin each new cycle\nwith the last state from the previous annealing cycle.\n", programname); } } pr(logFile, "\n"); /* ** Number of ligands read in... */ if (nlig > 0) { pr( logFile, "Total number of ligands read in by the DPF \"move\" command = %d\n", nlig ); } if (nres > 0) { pr( logFile, "Total number of residues read in by the DPF \"flex\" command = %d\n", nres ); } if (outlev >= LOGBASIC) { pr( logFile, "Maximum possible number of steps per cycle = %d steps\n", naccmax+nrejmax); } if (outlev >= LOGBASIC) { if (B_acconly) pr( logFile, "Output *accepted* states only.\n" ); else if (B_either) pr( logFile, "Output *either* accepted or rejected states.\n" ); } // set lig_center if not already set, use to center "crdpdb" ligand center_ligand(crdorig, !B_found_about_keyword, natom, true_ligand_atoms, tlist, ntor, crdpdb, lig_center, &sInit.T, &ligand.S.T, outlev>=LOGBASIC, outlev, logFile); if (B_havenbp && outlev>=LOGNBINTEV) nbe( info, ad_energy_tables, num_atom_types ); if (B_cluster_mode) { clmode( num_atom_types, clus_rms_tol, hostnm, jobStart, tms_jobStart, B_write_all_clusmem, FN_clus, crdpdb, lig_center, B_symmetry_flag, B_unique_pair_flag, FN_rms_ref_crds, B_rms_heavy_atoms_only, h_index, outlev, logFile); } for (j = 0; j < MAX_RUNS; j++) { econf[j] = torsFreeEnergy; } if (ad4_unbound_model==Unbound_Default) ad4_unbound_model = Unbound_Same_As_Bound; pr(logFile, "Unbound model to be used is %s.\n", report_parameter_library()); /* ___________________________________________________________________ ** ** Begin the automated docking simulation, ** using simulated annealing ** ___________________________________________________________________ */ simanneal( &nconf, Nnb, Nnb_array, &group_energy, true_ligand_atoms, WallEnergy, atomstuff, charge, abs_charge, qsp_abs_charge, B_calcIntElec, crd, crdpdb, dock_param_fn, ad_energy_tables, econf, B_either, peratomE, ncycles, nruns, seed, jobStart, map, naccmax, natom, nonbondlist, nrejmax, ntor, sInit, sHist, qtwFac, B_qtwReduc, qtwStep0, B_selectmin, FN_ligand, lig_center, RT0, B_tempChange, RTFac, tms_jobStart, tlist, torFac, B_torReduc, torStep0, FN_trj, trj_end_cyc, trj_begin_cyc, trj_freq, trnFac, B_trnReduc, trnStep0, type, vt, B_write_trj, B_constrain_dist, atomC1, atomC2, sqlower, squpper, B_linear_schedule, RTreduc, B_watch, FN_watch, B_isGaussTorCon, US_torProfile, B_isTorConstrained, B_ShowTorE, US_TorE, F_TorConRange, N_con, B_RandomTran0, B_RandomQuat0, B_RandomDihe0, e0max, torsFreeEnergy, MaxRetries, ligand_is_inhibitor, ignore_inter, B_include_1_4_interactions, scale_1_4, scale_eintermol, parameterArray, unbound_internal_FE, info, B_use_non_bond_cutoff, B_have_flexible_residues, PDBQT_record, ad4_unbound_model, outlev, logFile ); break; //______________________________________________________________________________ case DPF_SET_GA: if (GlobalSearchMethod != NULL) { pr(logFile, "Deleting the previous settings for the Genetic Algorithm.\n"); (void) fflush(logFile); delete GlobalSearchMethod; GlobalSearchMethod = NULL; } if (debug > 0) { if(output_pop_stats.everyNgens>0) pr( logFile, "\n\tOutput population statistics every %u generations.\n", output_pop_stats.everyNgens ); else pr( logFile, "\n\tNever output generation-based population statistics.\n"); } GlobalSearchMethod = new Genetic_Algorithm(e_mode, s_mode, c_mode, w_mode, elitism, c_rate, m_rate, localsearch_freq, window_size, num_evals, num_generations, output_pop_stats); // note: the trn/qtw/torStep0 values appear unused beyond gs.h // I do not know whether low, high are used but changing them has no // obvious effect // According to gs.cc, alpha and beta are unused // - M Pique April 2012 ((Genetic_Algorithm *)GlobalSearchMethod)->mutation_values( low, high, alpha, beta, trnStep0, qtwStep0, torStep0 ); ((Genetic_Algorithm *)GlobalSearchMethod)->initialize(pop_size, 7+sInit.ntor); if (s_mode==LinearRanking){ (void)((Genetic_Algorithm *)GlobalSearchMethod)->set_linear_ranking_selection_probability_ratio(linear_ranking_selection_probability_ratio); pr( logFile, "\n\tSet linear_ranking_selection_probability_ratio to %f.\n", linear_ranking_selection_probability_ratio ); } break; //______________________________________________________________________________ case DPF_SET_SW1: if (LocalSearchMethod != NULL) { pr(logFile, "Deleting the previous settings for the local search Solis-Wets algorithm (SW1 object).\n"); delete LocalSearchMethod; LocalSearchMethod = NULL; } pr(logFile, "Creating a new Local Search object using the Solis-Wets algorithm (SW1) with the current settings.\n\n"); LocalSearchMethod = new Solis_Wets1(7+sInit.ntor, max_its, max_succ, max_fail, rho, lb_rho, 2.0, 0.5); break; //______________________________________________________________________________ case DPF_SET_PSW1: if (LocalSearchMethod != NULL) { pr(logFile, "Deleting the previous settings for the local search pseudo-Solis-Wets algorithm (pSW1 object).\n"); delete LocalSearchMethod; LocalSearchMethod = NULL; } pr(logFile, "Creating a new Local Search object using the pseudo-Solis-Wets algorithm (pSW1) with the current settings.\n\n"); // Allocate space for the variable rho's rho_ptr = new Real[7+sInit.ntor]; lb_rho_ptr = new Real[7+sInit.ntor]; // Initialize the rho's corresponding to the translation // 0,1,2 x,y,z // 3,4,5,6 qx,qy,qz,qw // 7,... tor1 //These scale values can be changed in the dpf, officially unsupported 4/2009 //Real psw_trans_scale = 1.0;//1 angstrom //Real psw_rot_scale = 0.05; //about 3 degrees, we think //Real psw_tors_scale = 0.1; //about 6 degrees for (j=0; j<3; j++) { // j=0,1,2 rho_ptr[j] = rho * psw_trans_scale;// formerly trnStep0; lb_rho_ptr[j] = lb_rho * psw_trans_scale; //once trnStepFinal; } // Initialize the rho's corresponding to the quaterion for (; j<7; j++) { // j=3,4,5,6 rho_ptr[j] = rho * psw_rot_scale;// formerly qtwStep0; lb_rho_ptr[j] = lb_rho * psw_rot_scale; //once qtwStepFinal; } // Initialize the rho's corresponding to the torsions for (; j<7+sInit.ntor; j++) { // j=7,... rho_ptr[j] = rho * psw_tors_scale;// formerly torStep0; lb_rho_ptr[j] = lb_rho * psw_tors_scale;//formerly torStepFinal; } LocalSearchMethod = new Pseudo_Solis_Wets1(7+sInit.ntor, max_its, max_succ, max_fail, 2.0, 0.5, rho_ptr, lb_rho_ptr); break; //______________________________________________________________________________ case DPF_SET_PATTERN: if (LocalSearchMethod != NULL) { pr(logFile, "Deleting the previous settings for the local search Pattern Search algorithm (PS object).\n"); delete LocalSearchMethod; LocalSearchMethod = NULL; } pr(logFile, "Creating a new Local Search object using the Pattern Search algorithm (PS) with the current settings.\n\n"); LocalSearchMethod = new Pattern_Search(7+sInit.ntor, max_succ, rho, lb_rho, 2.0, 0.5, localsearch_freq); break; //______________________________________________________________________________ case DPF_GS: case DPF_GALS: (void) fflush( logFile ); /* ** Genetic Algorithm-Local search, a.k.a. Lamarckian Genetic Algorithm */ nfields= sscanf(line, "%*s %d",&nruns); // optional way to specify nruns if ( nruns > MAX_RUNS ) { prStr( error_message, "%s: ERROR: %d runs requested, but only dimensioned for %d.\nChange \"MAX_RUNS\" in \"constants.h\".", programname, nruns, MAX_RUNS); stop( error_message ); } if (GlobalSearchMethod==NULL) { prStr(error_message, "%s: ERROR: You must use \"set_ga\" to allocate a Global Optimization method.\n", programname); stop(error_message); } if (dpf_keyword==DPF_GALS && LocalSearchMethod==NULL) { prStr(error_message, "%s: ERROR: You must use \"set_psw1\" to allocate a Local Optimization method.\n", programname); stop(error_message); } exit_if_missing_elecmap_desolvmap_about("gals"); // set lig_center if not already set, use to center "crdpdb" ligand center_ligand(crdorig, !B_found_about_keyword, natom, true_ligand_atoms, tlist, ntor, crdpdb, lig_center, &sInit.Center, &ligand.S.Center, outlev>=LOGBASIC, outlev, logFile); // save centered crdpdb coords as crd (not sure is needed - MP 2012 for(int a=0;ashortname(), nruns, pl(nruns)); if (ad4_unbound_model==Unbound_Default) ad4_unbound_model = Unbound_Same_As_Bound; pr(logFile, "Unbound model to be used is %s.\n", report_parameter_library()); #ifdef DEBUG pr( logFile, "\nAbout to call evaluate.setup(), sInit:\n\n"); printState( logFile, sInit, 2 ); #endif evaluate.setup( crd, charge, abs_charge, qsp_abs_charge, type, natom, info, map, peratomE, nonbondlist, ad_energy_tables, Nnb, Nnb_array, &group_energy, B_calcIntElec, B_isGaussTorCon, B_isTorConstrained, B_ShowTorE, US_TorE, US_torProfile, vt, tlist, crdpdb, sInit, ligand, ignore_inter, B_include_1_4_interactions, scale_1_4, scale_eintermol, unbound_internal_FE, B_use_non_bond_cutoff, B_have_flexible_residues, true_ligand_atoms, outlev, logFile); evaluate.compute_intermol_energy(TRUE); if(write_stateFile){ fprintf(stateFile,"\t%d\n",nruns); fprintf(stateFile,"\t\n"); } for (j=0; j=LOGBASIC) (void) fprintf( logFile, "\n\tBEGINNING %s DOCKING\n", GlobalSearchMethod->longname()); pr( logFile, "Run:\t%d / %d\n", j+1, nruns ); pr(logFile, "Date:\t"); printdate( logFile, 2 ); (void) fflush( logFile ); gaStart = times( &tms_gaStart ); if (B_reorient_random == TRUE) { // create a new random orientation before docking q_reorient = randomQuat(); // reorient the ligand reorient( logFile, true_ligand_atoms, atomstuff, crdpdb, charge, type, parameterArray, q_reorient, origin, ntor, tlist, vt, &ligand, debug, outlev ); // update the evaluate object evaluate.update_crds( crdpdb, vt ); } // Can get rid of the following line ((Genetic_Algorithm *)GlobalSearchMethod)->initialize(pop_size, 7+sInit.ntor); // Reiterate output level... if(outlev>=LOGRUNV) pr(logFile, "Output level is set to %d.\n\n", outlev); // Start Lamarckian GA run -- Bound simulation sHist[nconf] = call_glss( GlobalSearchMethod, LocalSearchMethod, sInit, num_evals, pop_size, outlev, output_pop_stats, &ligand, B_RandomTran0, B_RandomQuat0, B_RandomDihe0, info, FN_pop_file, end_of_branch ); // State of best individual at end of GA-LS run is returned. // Finished Lamarckian GA run gaEnd = times( &tms_gaEnd ); if(outlev>=LOGRUNV) pr( logFile, "\nRun completed; time taken for this run:\n"); timesyshms( gaEnd - gaStart, &tms_gaStart, &tms_gaEnd ); if(outlev>=LOGRUNV) { pr( logFile, "\n"); printdate( logFile, 1 ); pr(logFile, "Total number of Energy Evaluations: %lu\n", evaluate.evals() ); pr(logFile, "Total number of Generations: %u\n", ((Genetic_Algorithm *)GlobalSearchMethod)->num_generations()); } (void) fflush( logFile ); if(outlev>=LOGBASIC) { pr( logFile, "\n\n\tFINAL %s ALGORITHM DOCKED STATE\n", GlobalSearchMethod->longname()); pr( logFile, "\t_______________________________________________\n\n\n" ); } writePDBQT( j, seed, FN_ligand, dock_param_fn, lig_center, sHist[nconf], ntor, &eintra, &einter, natom, atomstuff, crd, peratomE, charge, abs_charge, qsp_abs_charge, ligand_is_inhibitor, torsFreeEnergy, vt, tlist, crdpdb, nonbondlist, ad_energy_tables, type, Nnb, Nnb_array, &group_energy, true_ligand_atoms, B_calcIntElec, map, ignore_inter, B_include_1_4_interactions, scale_1_4, parameterArray, unbound_internal_FE, info, DOCKED, PDBQT_record, B_use_non_bond_cutoff, B_have_flexible_residues, ad4_unbound_model, outlev, logFile); // See also "calculateEnergies.cc", switch(ad4_unbound_model) if (ad4_unbound_model == Unbound_Same_As_Bound) { // Update the unbound internal energy, setting it to the current internal energy unbound_internal_FE = eintra; } econf[nconf] = eintra + einter + torsFreeEnergy - unbound_internal_FE; ++nconf; if(outlev>LOGBASIC) pr( logFile, UnderLine ); } // Next LGA run if(write_stateFile){ fprintf(stateFile,"\t\n"); (void) fflush(stateFile); } break; //______________________________________________________________________________ case DPF_LS: // ls_run | do_local_only nfields = sscanf(line, "%*s %d", &nruns); // optional way to specify nruns if ( nruns > MAX_RUNS ) { prStr( error_message, "%s: ERROR: %d runs requested, but only dimensioned for %d.\nChange \"MAX_RUNS\" in \"constants.h\".", programname, nruns, MAX_RUNS); stop( error_message ); } else if (LocalSearchMethod==NULL) { prStr(error_message, "%s: ERROR: You must use \"set_sw1\", \"set_psw1\" or \"set_pattern\" to create a Local Optimization object.\n", programname); stop(error_message); } exit_if_missing_elecmap_desolvmap_about("ls"); // set lig_center if not already set, use to center "crdpdb" ligand center_ligand(crdorig, !B_found_about_keyword, natom, true_ligand_atoms, tlist, ntor, crdpdb, lig_center, &sInit.Center, &ligand.S.Center, outlev>=LOGBASIC, outlev, logFile); // save centered crdpdb coords as crd (not sure is needed - MP 2012 for(int a=0;a%d\n",nruns); fprintf(stateFile,"\t\n"); } for (j=0; j=LOGBASIC) (void) fprintf( logFile, "\tBEGINNING SOLIS & WETS LOCAL SEARCH DOCKING\n"); pr( logFile, "\nRun:\t%d / %d\n", j+1, nruns ); pr(logFile, "Date:\t"); printdate( logFile, 2 ); (void) fflush( logFile ); gaStart = times( &tms_gaStart ); sHist[nconf] = call_ls(LocalSearchMethod, sInit, pop_size, &ligand); pr(logFile, "There were %lu Energy Evaluations.\n", evaluate.evals()); gaEnd = times( &tms_gaEnd ); pr( logFile, "Time taken for this Local Search (LS) run:\n"); timesyshms( gaEnd - gaStart, &tms_gaStart, &tms_gaEnd ); pr( logFile, "\n"); (void) fflush( logFile ); pr( logFile, "\n\n\tFINAL LOCAL SEARCH DOCKED STATE\n" ); pr( logFile, "\t_______________________________\n\n\n" ); writePDBQT( j, seed, FN_ligand, dock_param_fn, lig_center, sHist[nconf], ntor, &eintra, &einter, natom, atomstuff, crd, peratomE, charge, abs_charge, qsp_abs_charge, ligand_is_inhibitor, torsFreeEnergy, vt, tlist, crdpdb, nonbondlist, ad_energy_tables, type, Nnb, Nnb_array, &group_energy, true_ligand_atoms, B_calcIntElec, map, ignore_inter, B_include_1_4_interactions, scale_1_4, parameterArray, unbound_internal_FE, info, DOCKED, PDBQT_record, B_use_non_bond_cutoff, B_have_flexible_residues, ad4_unbound_model, outlev, logFile); // See also "calculateEnergies.cc", switch(ad4_unbound_model) if (ad4_unbound_model == Unbound_Same_As_Bound) { // Update the unbound internal energy, setting it to the current internal energy unbound_internal_FE = eintra; } econf[nconf] = eintra + einter + torsFreeEnergy - unbound_internal_FE; ++nconf; pr( logFile, UnderLine ); } // Next run if(write_stateFile){ fprintf(stateFile,"\t\n"); (void) fflush(stateFile); } break; //______________________________________________________________________________ case GA_pop_size: get1arg(line, "%*s %u", &pop_size, "GA_POP_SIZE"); pr(logFile, "A population of %u individuals will be used\n", pop_size); break; //______________________________________________________________________________ case GA_num_generations: get1arg(line, "%*s %u", &num_generations, "GA_NUM_GENERATIONS"); pr(logFile, "The GA will run for at most %u generations.\n", num_generations); break; //______________________________________________________________________________ case GA_num_evals: get1arg(line, "%*s %u", &num_evals, "GA_NUM_EVALS"); pr(logFile, "There will be at most %u function evaluations used.\n", num_evals); break; //______________________________________________________________________________ case GA_window_size: get1arg(line, "%*s %d", &window_size, "GA_WINDOW_SIZE"); pr(logFile, "The GA's selection window is %d generations.\n", window_size); break; //______________________________________________________________________________ case GA_low: get1arg(line, "%*s %d", &low, "GA_LOW"); pr(logFile, "Setting GA low to %d.\n", low); break; //______________________________________________________________________________ case GA_high: get1arg(line, "%*s %d", &high, "GA_HIGH"); pr(logFile, "Setting GA high to %d.\n", high); break; //______________________________________________________________________________ case GA_elitism: get1arg(line, "%*s %d", &elitism, "GA_ELITISM"); pr(logFile, "The %d best will be preserved each GA generation.\n", elitism); break; //______________________________________________________________________________ case GA_mutation_rate: get1arg(line, "%*s " FDFMT, &m_rate, "GA_MUTATION_RATE"); pr(logFile, "The mutation rate is %f.\n", m_rate); // if m_rate is out of range, make_table will fail if (m_rate < 0 || m_rate > 1) { prStr(error_message, "mutation rate must be within range 0 to 1 (inclusive).\n"); stop(error_message); } break; //______________________________________________________________________________ case GA_crossover_rate: get1arg(line, "%*s " FDFMT, &c_rate, "GA_CROSSOVER_RATE"); pr(logFile, "The crossover rate is %f.\n", c_rate); break; //______________________________________________________________________________ case GA_Cauchy_alpha: get1arg(line, "%*s " FDFMT, &alpha, "GA_CAUCHY_ALPHA"); pr(logFile, "The alpha parameter (for the Cauchy distribution) is being set to %f.\n", alpha); break; //______________________________________________________________________________ case GA_Cauchy_beta: get1arg(line, "%*s " FDFMT, &beta, "GA_CAUCHY_BETA"); pr(logFile, "The beta parameter (for the Cauchy distribution) is being set to %f.\n", beta); break; //______________________________________________________________________________ case SW_max_its: get1arg(line, "%*s %u", &max_its, "SW_MAX_ITS"); pr(logFile, "Solis & Wets algorithms will perform at most %u iterations.\n", max_its); break; //______________________________________________________________________________ case SW_max_succ: get1arg(line, "%*s %u", &max_succ, "SW_MAX_SUCC"); pr(logFile, "Solis & Wets algorithms expand rho every %u in a row successes.\n", max_succ); break; //______________________________________________________________________________ case SW_max_fail: get1arg(line, "%*s %u", &max_fail, "SW_MAX_FAIL"); pr(logFile, "Solis & Wets algorithms contract rho every %u in a row failures.\n", max_fail); break; //______________________________________________________________________________ case SW_rho: get1arg(line, "%*s " FDFMT, &rho, "SW_RHO"); pr(logFile, "rho is set to %f.\n", rho); break; //______________________________________________________________________________ case SW_lb_rho: get1arg(line, "%*s " FDFMT, &lb_rho, "SW_LB_RHO"); pr(logFile, "rho will never get smaller than %f.\n", lb_rho); break; //______________________________________________________________________________ case PSW_TRANS_SCALE: get1arg(line, "%*s " FDFMT, &psw_trans_scale, "PSW_TRANS_SCALE"); pr(logFile, "psw_trans_scale is set to %f.\n", psw_trans_scale); break; //______________________________________________________________________________ case PSW_ROT_SCALE: get1arg(line, "%*s " FDFMT, &psw_rot_scale, "PSW_ROT_SCALE"); pr(logFile, "psw_rot_scale is set to %f.\n", psw_rot_scale); break; //______________________________________________________________________________ case PSW_TORS_SCALE: get1arg(line, "%*s " FDFMT, &psw_tors_scale, "PSW_TORS_SCALE"); pr(logFile, "psw_tors_scale is set to %f.\n", psw_tors_scale); break; //______________________________________________________________________________ case LS_search_freq: get1arg(line, "%*s " FDFMT, &localsearch_freq, "LS_SEARCH_FREQ"); pr(logFile, "Local search will be performed with frequency %f.\n", localsearch_freq); break; //______________________________________________________________________________ case PSO_C1: get1arg(line, "%*s %lf", &pso_options.c1, "PSO_C1"); pr(logFile, "PSO will be performed with the First Coefficient (C1) %lf.\n", pso_options.c1); break; //______________________________________________________________________________ case PSO_C2: get1arg(line, "%*s %lf", &pso_options.c2, "PSO_C2"); pr(logFile, "PSO will be performed with the Second Coefficient (C2) %lf.\n", pso_options.c2); break; //______________________________________________________________________________ case PSO_K: get1arg(line, "%*s %d", &pso_options.pso_K, "PSO_K"); // MP TODO this should be allowed to be equal to pop_size if(pso_options.pso_K>PSO_K_MAX) stop("PSO_K_max too big "); pr(logFile, "Max number of PSO particles informing a given one = %d.\n", pso_options.pso_K); break; //______________________________________________________________________________ // // case PSO_swarm_moves: // get1arg(line, "%*s %d", &eval_max, "PSO_SWARM_MOVES"); // pr(logFile, "There will be %d swarm Moves.\n", eval_max); // break; // //______________________________________________________________________________ // case PSO_swarm_size_factor: // get1arg(line, "%*s %d", &S_factor, "PSO_SS_FACTOR"); // pr(logFile, "There will be %d Swarm Size Factor.\n", S_factor); // break; //______________________________________________________________________________ // case PSO_n_exec: // get1arg(line, "%*s %d", &n_exec_max, "PSO_N_EXEC"); // pr(logFile, "Number of requested PSO runs = %d.\n", n_exec_max); // break; //______________________________________________________________________________ case PSO_W_START: get1arg( line, "%*s %lf", &pso_options.pso_w_start, "PSO_W_START"); pr(logFile, "PSO starting velocity weight = %f.\n", pso_options.pso_w_start); break; //______________________________________________________________________________ case PSO_W_END: get1arg( line, "%*s %lf", &pso_options.pso_w_end, "PSO_W_END"); pr(logFile, "PSO ending velocity weight = %f.\n", pso_options.pso_w_end); break; //______________________________________________________________________________ case PSO_NEIGHBORS_DYNAMIC: get1arg( line, "%*s %d", &pso_options.pso_neighbors_dynamic, "PSO_NEIGHBORS_DYNAMIC"); pr(logFile, "PSO neighbors dynamic = %d.\n", mkbool(pso_options.pso_neighbors_dynamic)); break; //______________________________________________________________________________ case PSO_NEIGHBORS_SYMMETRIC: get1arg( line, "%*s %d", &pso_options.pso_neighbors_symmetric, "PSO_NEIGHBORS_SYMMETRIC"); pr(logFile, "PSO neighbors dynamic = %d.\n", mkbool(pso_options.pso_neighbors_dynamic)); break; //______________________________________________________________________________ case PSO_RANDOM_BY_DIMENSION: get1arg( line, "%*s %d", &pso_options.pso_random_by_dimension, "PSO_RANDOM_BY_DIMENSION"); pr(logFile, "PSO random by dimension = %d.\n", mkbool(pso_options.pso_random_by_dimension)); break; //______________________________________________________________________________ case PSO_ADAPTIVE_VELOCITY: get1arg( line, "%*s %d", &pso_options.pso_adaptive_velocity, "PSO_ADAPTIVE_VELOCITY"); pr(logFile, "PSO adaptive velocity = %d.\n", mkbool(pso_options.pso_adaptive_velocity)); break; //______________________________________________________________________________ case PSO_REGENERATE_AT_LIMIT: get1arg( line, "%*s %d", &pso_options.pso_regenerate_at_limit, "REGENERATE_AT_LIMIT"); pr(logFile, "PSO regenerate_at_limit = %d.\n", mkbool(pso_options.pso_regenerate_at_limit)); break; //______________________________________________________________________________ case PSO_STAGE2CONSTRICTION: get1arg( line, "%*s %d", &pso_options.pso_stage2constriction, "PSO_STAGE2CONSTRICTION"); pr(logFile, "PSO stage2constriction = %d.\n", mkbool(pso_options.pso_stage2constriction)); break; //______________________________________________________________________________ case PSO_INTERPOLATE_AS_SCALARS: get1arg( line, "%*s %d", &pso_options.pso_interpolate_as_scalars, "PSO_INTERPOLATE_AS_SCALARS"); pr(logFile, "PSO interpolate as scalars = %d.\n", mkbool(pso_options.pso_interpolate_as_scalars)); break; // // case PSO_OUTPUT_GENS: // (void) sscanf( line, "%*s %d", &pso_output_gens); // break; //_______________________________________________________________________________________ // parameters for pso vmax. vmin = -vmax //_______________________________________________________________________________________ case PSO_TVMAX: get1arg( line, "%*s %f", &pso_tvmax, "PSO_TVMAX"); break; //_______________________________________________________________________________________ case PSO_QVMAX: get1arg( line, "%*s %f", &pso_qvmax, "PSO_QVMAX"); break; //_______________________________________________________________________________________ case PSO_RVMAX: get1arg( line, "%*s %f", &pso_rvmax, "PSO_RVMAX"); pso_rvmax = DegreesToRadians(pso_rvmax); break; //_______________________________________________________________________________________ // 201105050 START //______________________________________________________ //////////////////////////////////////////////////////////////////////////////// // Entry point to call constriction CPSO //////////////////////////////////////////////////////////////////////////////// case DPF_PARSWARMOPT: int D; //search space dimension get1arg( line, "%*s %d", &nruns, "PARSWARMOPT" ); //set GlobalSearchMethod to ParticleSwarmGS if (GlobalSearchMethod != NULL) { pr(logFile, "Deleting the previous settings for the PSO.\n"); delete GlobalSearchMethod; GlobalSearchMethod = NULL; } pr( logFile, "\nTotal number of torsions in system = %d \n", sInit.ntor); D = 7 + ntor; //Dimension D of degree of freedom for a ligand pr(logFile, "\nTotal number of dimension is equal to the number of Degrees of Freedom = %d\n", D); pr( logFile, "Number of requested PSO dockings = %d run%s\n", nruns, pl(nruns)); //No. of Particles, size of the Swarm S = pop_size; //S - Swarm Size pr( logFile, "\nTotal number of particles in swarm = %d\n", S); fflush(logFile); if(outlev>LOGBASIC) { pr(logFile, "PSO tvmax = %.3f\n", pso_tvmax); pr(logFile, "PSO qvmax = %.3f\n", pso_qvmax); pr(logFile, "PSO rvmax = %.3f\n", pso_rvmax); } float pso_vmax [PSO_D_MAX]; // TODO = float [7 + sInit.ntor]; float pso_vmin [PSO_D_MAX]; // TODO = float [7 + sInit.ntor]; //pso_vmax = float [7 + sInit.ntor]; //pso_vmin = float [7 + sInit.ntor]; //translation, quaternion, torsion //translation x, y, z for(j= 0; j < 3; j++) { pso_vmax[j] = pso_tvmax; pso_vmin[j] = -pso_tvmax; } // quaternion components MP this isnt meaningful should be just a scalar angle for(j=3; j < 7; j++) { pso_vmax[j] = pso_qvmax; pso_vmin[j] = -pso_qvmax; } // torsion part for( j=7; j < 7+ sInit.ntor; j++) { pso_vmax[j] = pso_rvmax; pso_vmin[j] = -pso_rvmax; } if (outlev > 2) { pr( logFile, "\ncalling PSO initialiseDimension: info->lo=%f %f %f , info->hi=%f %f %f, \n", info->lo[0], info->lo[1], info->lo[2], info->hi[0], info->hi[1], info->hi[2]); }; initialiseDimension(info, pso_xmin, pso_xmax, D); if (outlev > 2) { pr( logFile, "\nAFTER PSO initDim trans: xmin=%f %f %f , xmax=%f %f %f, \n", pso_xmin[0], pso_xmin[1], pso_xmin[2], pso_xmax[0], pso_xmax[1], pso_xmax[2]); pr( logFile, "\nAFTER PSO initDim quat: xmin=%f %f %f %f, xmax=%f %f %f %f, \n", pso_xmin[3], pso_xmin[4], pso_xmin[5], pso_xmin[6], pso_xmax[3], pso_xmax[4], pso_xmax[5],pso_xmax[6]); }; GlobalSearchMethod = new ParticleSwarmGS( pso_vmax, pso_vmin, pso_xmax, pso_xmin, pso_options, LocalSearchMethod, num_evals, num_generations, output_pop_stats); ((ParticleSwarmGS*)GlobalSearchMethod)->initialize(pop_size, 7+sInit.ntor); pr(logFile, "GlobalSearchMethod is set to PSO.\n\n"); // set lig_center if not already set, use to center "crdpdb" ligand center_ligand(crdorig, !B_found_about_keyword, natom, true_ligand_atoms, tlist, ntor, crdpdb, lig_center, &sInit.Center, &ligand.S.Center, outlev>=LOGBASIC, outlev, logFile); // save centered crdpdb coords as crd (not sure is needed - MP 2012 for(int a=0;a=LOGBASIC) (void) fprintf( logFile, "\n\tBEGINNING %s DOCKING\n", GlobalSearchMethod->longname()); pr( logFile, "\nRun:\t%d / %d\n", j+1, nruns ); pr(logFile, "Date:\t"); printdate(logFile, 2 ); (void)fflush(logFile); gaStart = times(&tms_gaStart); //using ga to mean global search: ie. pso here //pr( logFile, "\nTotal number of torsions in system = %d \n", sInit.ntor); //Start Particle Swarm Optimization Run sHist[j] = call_glss( GlobalSearchMethod, LocalSearchMethod, sInit, num_evals, pop_size, outlev, output_pop_stats, &ligand, B_RandomTran0, B_RandomQuat0, B_RandomDihe0, info, FN_pop_file, end_of_branch ); //Finished Particle Swarm Optimization Run gaEnd = times(&tms_gaEnd); pr(logFile, "Time taken for this PSO run:\n"); timesyshms(gaEnd-gaStart, &tms_gaStart, &tms_gaEnd); pr(logFile, "\n"); (void) fflush(logFile); pr(logFile, "Total number of Energy Evaluations: %ld\n", evaluate.evals()); pr(logFile, "Total number of Generations: %u\n", ((ParticleSwarmGS*)GlobalSearchMethod)->num_generations()); // TSRI 20101101 added by M Pique pr( logFile, "\n\n\tFINAL PSO DOCKED STATE\n" ); pr( logFile, "\t____________________________________________________________\n\n\n" ); writePDBQT( j, seed, FN_ligand, dock_param_fn, lig_center, sHist[nconf], ntor, &eintra, &einter, natom, atomstuff, crd, peratomE, charge, abs_charge, qsp_abs_charge, ligand_is_inhibitor, torsFreeEnergy, vt, tlist, crdpdb, nonbondlist, ad_energy_tables, type, Nnb, Nnb_array, &group_energy, true_ligand_atoms, B_calcIntElec, map, ignore_inter, B_include_1_4_interactions, scale_1_4, parameterArray, unbound_internal_FE, info, DOCKED, PDBQT_record, B_use_non_bond_cutoff, //info B_have_flexible_residues, ad4_unbound_model, outlev, logFile); econf[nconf] = eintra + einter; // ++nconf; pr( logFile, UnderLine ); } // next PSO run j if(write_stateFile){ fprintf(stateFile,"\t\n"); (void) fflush(stateFile); } (void) fflush(logFile); break; // end DPF_CPSO_RUN //________________________________________________________________________ // 20110505 END //________________________________________________________________________ case DPF_ANALYSIS: /* ** analysis */ /* _____________________________________________________________________ ** ** Perform Cluster analysis on results of docking, ** _____________________________________________________________________ */ analysis( Nnb, Nnb_array, &group_energy, true_ligand_atoms, atomstuff, charge, abs_charge, qsp_abs_charge, B_calcIntElec, clus_rms_tol, crdpdb, ad_energy_tables, map, econf, nruns, natom, nonbondlist, nconf, ntor, sHist, FN_ligand, lig_center, B_symmetry_flag, B_unique_pair_flag, tlist, type, vt, FN_rms_ref_crds, torsFreeEnergy, B_write_all_clusmem, ligand_is_inhibitor, ignore_inter, B_include_1_4_interactions, scale_1_4, unbound_internal_FE, info, B_use_non_bond_cutoff, B_have_flexible_residues, B_rms_atoms_ligand_only, ad4_unbound_model, B_rms_heavy_atoms_only, h_index, outlev, logFile); break; //______________________________________________________________________________ case DPF_TORSDOF: /* ** torsdof %d %f */ nfields = sscanf( line, "%*s %d " FDFMT, &ntorsdof, &torsdoffac ); if (nfields == 2) { pr( logFile, "WARNING: The torsional DOF coefficient is now read in from the parameter file; the value specified here (%.4lf) will be ignored.\n\n", (double)torsdoffac); // TODO should this be fatal error? M Pique 2010 } pr( logFile, "Number of torsional degrees of freedom = %d\n", ntorsdof); pr( logFile, "Free energy coefficient for torsional degrees of freedom = %.4f", AD4.coeff_tors); if (parameter_library_found) { pr( logFile, " as specified in parameter library \"%s\".\n\n", FN_parameter_library ); } else { pr( logFile, ", the factory default value.\n\n"); } torsFreeEnergy = (Real)ntorsdof * AD4.coeff_tors; pr( logFile, "Estimated loss of torsional free energy upon binding = %+.4f kcal/mol\n\n", torsFreeEnergy); break; //______________________________________________________________________________ case DPF_INVESTIGATE: /* ** Bin energies by RMSD from reference structure ** ** investigate 100000 1000000 100 */ nfields = sscanf( line, "%*s %d %d %d", &OutputEveryNTests, &maxTests, &NumLocalTests ); if(nfields!=3) stop("syntax error in INVESTIGATE or BIN_ENERGIES_BY_RMSD line"); (void) fprintf( logFile, "OutputEveryNTests= %d\n", OutputEveryNTests); (void) fprintf( logFile, "maxTests= %d\n", maxTests ); (void) fprintf( logFile, "NumLocalTests= %d\n\n", NumLocalTests ); // M Pique TODO this probably should not use B_unique_pair_flag 2010 (void) investigate( Nnb, Nnb_array, &group_energy, charge, abs_charge, qsp_abs_charge, B_calcIntElec, crd, crdpdb, ad_energy_tables, maxTests, map, natom, nonbondlist, ntor, tlist, type, vt, B_isGaussTorCon, US_torProfile, B_isTorConstrained, B_ShowTorE, US_TorE, F_TorConRange, N_con, B_symmetry_flag, B_unique_pair_flag, FN_rms_ref_crds, OutputEveryNTests, NumLocalTests, trnStep0, torStep0, ignore_inter, B_include_1_4_interactions, scale_1_4, scale_eintermol, unbound_internal_FE, info, B_use_non_bond_cutoff, B_have_flexible_residues, B_rms_heavy_atoms_only, h_index, true_ligand_atoms, outlev, logFile); break; //______________________________________________________________________________ case DPF_LIG_NOT_INHIB: /* ** ligand_is_not_inhibitor */ ligand_is_inhibitor = 0; pr( logFile, "\nThis ligand is not an inhibitor, so dissociation constants (Kd) will be calculated, not inhibition constants (Ki).\n\n" ); break; /*____________________________________________________________________________*/ case DPF_UNBOUND_MODEL: /* ** unbound_model { extended [energy ]| compact | bound } ** extended is alias for "compute_unbound_extended" token */ char unbound_model_type[LINE_LEN]; get1arg( line, "%*s %s", unbound_model_type, "UNBOUND_MODEL_TYPE" ); if (streq( unbound_model_type, "bound") || streq( unbound_model_type, "same_as_bound") || streq( unbound_model_type, "unbound_same_as_bound")) { if (ad4_unbound_model != Unbound_Same_As_Bound) // default for Autodock 4.1 setup_parameter_library(logFile, outlev, "Unbound_Same_As_Bound", Unbound_Same_As_Bound, &AD4); ad4_unbound_model = Unbound_Same_As_Bound; } else if (streq( unbound_model_type, "extended")) { if (ad4_unbound_model != Unbound_Default) { //illegal to set extended after other pr( logFile, "%s: ERROR: Setting unbound model type twice: \"%s\" .\n", programname, unbound_model_type ); stop(""); } if ( (1== sscanf( line, "%*s extended energy " FDFMT, &unbound_internal_FE ))){ ad4_unbound_model = Extended; setup_parameter_library(logFile, outlev, "unbound_extended", ad4_unbound_model, &AD4); } else goto process_DPF_COMPUTE_UNBOUND_EXTENDED; // case DPF_COMPUTE_UNBOUND_EXTENDED below } else if (streq( unbound_model_type, "compact")) { ad4_unbound_model = Compact; } else { // note that "User" is not acceptable in dpf file pr( logFile, "%s: ERROR: Unrecognized unbound model type \"%s\" .\n", programname, unbound_model_type ); stop(""); } break; /*____________________________________________________________________________*/ case DPF_UNBOUND: /* * unbound FLOAT * unbound energy FLOAT */ if (ad4_unbound_model != Unbound_Default && ad4_unbound_model!= User) { //illegal to set user after other pr( logFile, "%s: ERROR: Setting unbound model type twice!\n", programname ); stop(""); } if ((1!= sscanf( line, "%*s " FDFMT, &unbound_internal_FE )) && (1!= sscanf( line, "%*s energy" FDFMT, &unbound_internal_FE ))){ pr( logFile, "%s: ERROR: Non-numeric unbound model energy \"%s\" .\n", programname, line); stop("Non-numeric unbound model energy"); } pr(logFile, "The internal energy of the unbound state was set to %+.3lf kcal/mol\n", unbound_internal_FE); ad4_unbound_model = User; pr(logFile, "The unbound ligand energy model was set to User\n\n"); break; /*____________________________________________________________________________*/ case DPF_COMPUTE_UNBOUND_EXTENDED: /* * compute_unbound_extended */ process_DPF_COMPUTE_UNBOUND_EXTENDED: if (ntor > 0) { (void) sprintf( message, "%s: WARNING: Using autodock4.0 unbound extended model in autodock4.2!\n", programname ); print_2x( logFile, stderr, message ); if (ad4_unbound_model != Unbound_Default) { //illegal to set extended after other pr( logFile, "%s: ERROR: Setting unbound model type twice!\n", programname ); stop(""); } ad4_unbound_model = Extended; setup_parameter_library(logFile, outlev, "unbound_extended", ad4_unbound_model, &AD4); pr(logFile, "Computing the energy of the unbound state of the ligand,\ngiven the torsion tree defined in the ligand file.\n\n"); // The initial goal is to obtain an extended conformation of the ligand. // Step 0 // { // // Set termination criteria for unbound calculations // ------------------------------------------------- // // Set the maximum number of energy evaluations for finding the unbound conformation // if num_evals is less than this, then a shorter unbound docking will be performed max_evals_unbound = 1000000; // 1 million num_evals_unbound = num_evals > max_evals_unbound ? max_evals_unbound : num_evals; // end of Step 0 // } // Step 1 // { // // Run a hybrid global-local search using the unbound energy tables (set to be repulsive-only) // ------------------------------------------------------------------------------------------- // // * Turn off the use of the non-bond cutoff // * Turn off internal electrostatics // * Turn off intermolecular energy calculations // TODO Need not translate or rotate the ligand in unbound searches // /* * Genetic Algorithm-Local search, a.k.a. * Lamarckian Genetic Algorithm */ if ((GlobalSearchMethod==NULL)||(LocalSearchMethod==NULL)) { prStr(error_message, "%s: ERROR: You must use \"set_ga\" to allocate both Global Optimization object AND Local Optimization object.\n", programname); stop(error_message); } exit_if_missing_elecmap_desolvmap_about("compute_unbound_extended"); // // Do not use a non-bond cutoff, this helps to produce the "most" extended conformation // especially with long inhibitors B_use_non_bond_cutoff = FALSE; // // Save the current value of B_calcIntElec, so we can restore it later. B_calcIntElec_saved = B_calcIntElec; // // Set the calculation of internal electrostatics to FALSE: // B_calcIntElec = FALSE; // // Assume the unbound state of the receptor is the same as the input coordinates from the // flexible residues file. This means we must not change the rotatable bonds in the // flexible residues of the receptor during the unbound extended search. // We can turn off rotation of the flexres by setting ntor to ntor_ligand. // Save the current value of "ntor" in the "sInit" state variable, set it to number of torsions // in the ligand for the unbound extended search, then restore it afterwards. saved_sInit_ntor = sInit.ntor; sInit.ntor = ntor_ligand; // // Use the repulsive unbound energy tables, "unbound_energy_tables", // to drive the molecule into an extended conformation evaluate.setup( crd, charge, abs_charge, qsp_abs_charge, type, natom, info, map, peratomE, nonbondlist, unbound_energy_tables, Nnb, Nnb_array, &group_energy, B_calcIntElec, B_isGaussTorCon, B_isTorConstrained, B_ShowTorE, US_TorE, US_torProfile, vt, tlist, crdpdb, sInit, ligand, ignore_inter, B_include_1_4_interactions, scale_1_4, scale_eintermol, unbound_internal_FE, B_use_non_bond_cutoff, B_have_flexible_residues, true_ligand_atoms, outlev, logFile); //parameterArray, unbound_internal_FE, B_use_non_bond_cutoff, B_have_flexible_residues); // // Turn off computing the intermolecular energy, we will only consider the intramolecular energy // to determine the unbound state of the flexible molecule: evaluate.compute_intermol_energy(FALSE); // (void) fprintf( logFile, "\n\tBEGINNING COMPUTATION OF UNBOUND EXTENDED STATE USING LGA\n"); (void) fprintf( logFile, "\t_________________________________________________________\n\n\n"); // pr(logFile, "Date:\t"); printdate( logFile, 2 ); (void) fflush( logFile ); gaStart = times( &tms_gaStart ); // Can get rid of the following line ((Genetic_Algorithm *)GlobalSearchMethod)->initialize(pop_size, 7+sInit.ntor); // // Start Lamarckian GA run searching only torsions -- Unbound simulation // sUnbound_ext = call_glss_tors( GlobalSearchMethod, LocalSearchMethod, sUnbound_ext = call_glss( GlobalSearchMethod, LocalSearchMethod, sInit, num_evals_unbound, pop_size, outlev, output_pop_stats, &ligand, // B_RandomDihe0, // use this line with call_glss_tors() B_RandomTran0, B_RandomQuat0, B_RandomDihe0, info, FN_pop_file, end_of_branch ); // State of best individual at end of GA-LS run, sUnbound_ext, is returned. // Finished Lamarckian GA run gaEnd = times( &tms_gaEnd ); pr( logFile, "\nFinished Lamarckian Genetic Algorithm (LGA), time taken:\n"); timesyshms( gaEnd - gaStart, &tms_gaStart, &tms_gaEnd ); pr( logFile, "\n"); printdate( logFile, 1 ); (void) fflush( logFile ); pr(logFile, "\nTotal number of Energy Evaluations: %lu\n", evaluate.evals() ); pr(logFile, "Total number of Generations: %u\n", ((Genetic_Algorithm *)GlobalSearchMethod)->num_generations()); // end of Step 1 // } // Step 2 // { // // Do a short local search using the standard internal energy tables // ----------------------------------------------------------------- // // turn on internal electrostatics // but keep intermolecular energy calculations off // // Turn on calculation of internal electrostatics: //// B_calcIntElec = TRUE; // // Use the standard AutoDock energy tables to compute the internal energy // Use this value to set unbound_internal_FE //// evaluate.setup( crd, charge, abs_charge, qsp_abs_charge, type, natom, info, map, //// peratomE, nonbondlist, ad_energy_tables, Nnb, //// B_calcIntElec, B_isGaussTorCon, B_isTorConstrained, //// B_ShowTorE, US_TorE, US_torProfile, vt, tlist, sInit, ligand, //// ignore_inter, //// B_include_1_4_interactions, scale_1_4, //// unbound_internal_FE, B_use_non_bond_cutoff, B_have_flexible_residues, // // --- Start Local Search --- //// pr( logFile, "\nPerforming local search using standard AutoDock scoring function\n" ); //// pr( logFile, "\nUsing UnboundLocalSearchMethod = new Solis_Wets1(7+sInit.ntor, 300, 4, 4, 1., 0.01, 2., 0.5, 1.);\n\n" ); // Create a local search object // * Use an initial rho value of 0.1 (default is set in DPF by "sw_rho 1.0") // to ensure smaller, 'more local' steps. // * Use a search frequency of 1.0 (default is set in DPF by "ls_search_freq 0.06") //// unsigned int ls_pop_size = 150; // max_its = 300 // max_succ = 4 // max_fail = 4 // rho = 1. // lb_rho = 0.01 // expansion = 2. // contraction = 0.5 // search_freq = 1. //// UnboundLocalSearchMethod = new Solis_Wets1(7+sInit.ntor, 300, 4, 4, 1., 0.01, 2., 0.5, 1.); // Perform a local search, using the standard AutoDock 4 scoring function //// sUnbound_ls = call_ls( UnboundLocalSearchMethod, sUnbound_ext, ls_pop_size, &ligand ); //// // sUnbound_ext = sUnbound_ls; // if you want to update sUnbound_ext to be sUnbound_ls... // --- Finished Local Search --- // end of Step 2 // } // Step 3 // { // // Restore the AutoDock 4 force field for docking // ---------------------------------------------- // // Remember to turn on the use of the non-bond cutoff B_use_non_bond_cutoff = TRUE; // // Restore the setting for calculation of internal electrostatics to the saved value: B_calcIntElec = B_calcIntElec_saved; // // Restore the number of torsions in the state variables "sInit" and "sUnbound_ext" sInit.ntor = saved_sInit_ntor; sUnbound_ext.ntor = saved_sInit_ntor; // // Use the standard AutoDock energy tables to compute the internal energy // Use this value to set unbound_internal_FE evaluate.setup( crd, charge, abs_charge, qsp_abs_charge, type, natom, info, map, peratomE, nonbondlist, ad_energy_tables, Nnb, Nnb_array, &group_energy, B_calcIntElec, B_isGaussTorCon, B_isTorConstrained, B_ShowTorE, US_TorE, US_torProfile, vt, tlist, crdpdb, sInit, ligand, ignore_inter, B_include_1_4_interactions, scale_1_4, scale_eintermol, unbound_internal_FE, B_use_non_bond_cutoff, B_have_flexible_residues, true_ligand_atoms, outlev, logFile); //parameterArray, unbound_internal_FE, B_use_non_bond_cutoff, B_have_flexible_residues); // end of Step 3 // } // Step 4 // { // // Compute the energy of the unbound extended state // ------------------------------------------------ // // Convert from unbound state to unbound coordinates cnv_state_to_coords( sUnbound_ext, vt, tlist, sUnbound_ext.ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); // // Calculate the unbound internal energy using the standard AutoDock energy function (void) eintcalPrint(nonbondlist, ad_energy_tables, crd, Nnb, Nnb_array, &group_energy, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, B_have_flexible_residues, natom, type, info->atom_type_name, outlev, logFile); // // eintcal() and eintcalPrint() set the values of group_energy[] unbound_ext_internal_FE = group_energy.intra_moving_moving_lig.total + group_energy.intra_moving_moving_rec.total; // pr(logFile, "\n\nThe internal energy of the unbound extended state was computed to be %+.3lf kcal/mol\n\n", unbound_ext_internal_FE); // end of Step 4 // } // Step 5 // { // // Decide whether to use extended or AutoDock state for unbound state // ------------------------------------------------------------------ // if (unbound_ext_internal_FE > 0.0) { // Unbound extended state has an internal energy that is positive // Step 5.1 // { // // Repeat Step 1 with the standard AutoDock internal energy potentials // // Run a hybrid global-local search using the autodock energy tables // ----------------------------------------------------------------- // // * Turn off the use of the non-bond cutoff // * Turn off internal electrostatics // * Turn off intermolecular energy calculations // TODO Need not translate or rotate the ligand in unbound searches // /* * Genetic Algorithm-Local search, a.k.a. * Lamarckian Genetic Algorithm */ (void) fprintf( logFile, "\n\tBEGINNING COMPUTATION OF UNBOUND AUTODOCK STATE USING LGA\n"); (void) fprintf( logFile, "\t_________________________________________________________\n\n\n"); // pr(logFile, "Date:\t"); printdate( logFile, 2 ); (void) fflush( logFile ); gaStart = times( &tms_gaStart ); // Can get rid of the following line ((Genetic_Algorithm *)GlobalSearchMethod)->initialize(pop_size, 7+sInit.ntor); // // Start Lamarckian GA run searching only torsions -- Unbound simulation // sUnbound_ad = call_glss_tors( GlobalSearchMethod, LocalSearchMethod, sUnbound_ad = call_glss( GlobalSearchMethod, LocalSearchMethod, sInit, num_evals_unbound, pop_size, outlev, output_pop_stats, &ligand, B_RandomTran0, B_RandomQuat0, B_RandomDihe0, info, FN_pop_file, end_of_branch ); // State of best individual at end of GA-LS run, sUnbound_ad, is returned. // Finished Lamarckian GA run gaEnd = times( &tms_gaEnd ); pr( logFile, "\nFinished Lamarckian Genetic Algorithm (LGA), time taken:\n"); timesyshms( gaEnd - gaStart, &tms_gaStart, &tms_gaEnd ); pr( logFile, "\n"); printdate( logFile, 1 ); (void) fflush( logFile ); pr(logFile, "\nTotal number of Energy Evaluations: %lu\n", evaluate.evals() ); pr(logFile, "Total number of Generations: %u\n", ((Genetic_Algorithm *)GlobalSearchMethod)->num_generations()); // Restore the number of torsions in the state variable "sUnbound_ad" sUnbound_ad.ntor = saved_sInit_ntor; // end of Step 5.1 // } // Step 5.2 // { // // Compute the energy of the unbound AutoDock state // ------------------------------------------------ // // Convert from unbound state to unbound coordinates cnv_state_to_coords( sUnbound_ad, vt, tlist, sUnbound_ad.ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); // // Calculate the unbound internal energy using the standard AutoDock energy function (void) eintcalPrint(nonbondlist, ad_energy_tables, crd, Nnb, Nnb_array, &group_energy, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, B_have_flexible_residues, natom, type, info->atom_type_name, outlev, logFile); // // eintcal() and eintcalPrint() set the values of group_energy[] unbound_ad_internal_FE = group_energy.intra_moving_moving_lig.total + group_energy.intra_moving_moving_rec.total; // pr(logFile, "\n\nThe internal energy of the unbound AutoDock state was computed to be %+.3lf kcal/mol\n\n", unbound_ad_internal_FE); // end of Step 5.2 // } if (unbound_ad_internal_FE < unbound_ext_internal_FE) { pr(logFile, "NOTE: The AutoDock internal energy of the \"extended\" state was higher\nNOTE: than that of the state obtained by searching using the AutoDock internal\nNOTE: energy potentials.\nNOTE: The unbound state was set to the AutoDock optimum state, not the \"extended\" state.\n\n"); unbound_internal_FE = unbound_ad_internal_FE; sUnbound = sUnbound_ad; } else { pr(logFile, "NOTE: Although the AutoDock internal energy of the \"extended\" state was positive, it was lower\nNOTE: than that of the state obtained by searching using the AutoDock internal\nNOTE: energy potentials.\nNOTE: The unbound state was set to the \"extended\" state.\n\n"); unbound_internal_FE = unbound_ext_internal_FE; sUnbound = sUnbound_ext; } } else { // Unbound extended state has an internal energy that is negative unbound_internal_FE = unbound_ext_internal_FE; sUnbound = sUnbound_ext; pr(logFile, "NOTE: The AutoDock internal energy of the \"extended\" state was negative.\n\nNOTE: The unbound state was set to the \"extended\" state.\n\n"); } // pr(logFile, "\n\nThe internal energy of the unbound state was set to %+.3lf kcal/mol\n\n", unbound_internal_FE); // end of Step 5 // } // Step 6 // { // // Convert from unbound state to unbound coordinates cnv_state_to_coords( sUnbound, vt, tlist, sUnbound.ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); // end of Step 6 // } // Step 7 // { // // Output the coordinates of the unbound state pr( logFile, "\n\n\tFINAL UNBOUND STATE\n" ); pr( logFile, "\t___________________\n\n\n" ); // writePDBQT( -1, seed, FN_ligand, dock_param_fn, lig_center, sUnbound, ntor, &eintra, &einter, natom, atomstuff, crd, peratomE, charge, abs_charge, qsp_abs_charge, ligand_is_inhibitor, torsFreeEnergy, vt, tlist, crdpdb, nonbondlist, ad_energy_tables, type, Nnb, Nnb_array, &group_energy, true_ligand_atoms, B_calcIntElec, map, ignore_inter, B_include_1_4_interactions, scale_1_4, parameterArray, unbound_internal_FE, info, UNBOUND, PDBQT_record, B_use_non_bond_cutoff, B_have_flexible_residues, ad4_unbound_model, outlev, logFile); // end of Step 7 // } // Step 8 // { // // Remember to reset the energy evaluator back to computing the intermolecular energy between // the flexible and the rigid molecules. evaluate.compute_intermol_energy(TRUE); // end of Step 8 // } } else { pr(logFile, "NOTE: AutoDock cannot compute the energy of the unbound state, since the ligand is rigid.\n\n"); pr(logFile, "NOTE: Use the \"unbound energy\" command to set the energy of the unbound state, if known from a previous calculation where the ligand was treated as flexible.\n\n"); unbound_internal_FE = 0.0L; ad4_unbound_model = User; pr(logFile, "\n\nThe internal energy of the unbound state was set to %+.3lf kcal/mol\n\n", unbound_internal_FE); } pr( logFile, UnderLine ); break; /*____________________________________________________________________________*/ case DPF_EPDB: /* * epdb * * Computes the energy of the ligand specified by the "move lig.pdbqt" command. * Return the energy of the Small Molecule. * FN_ligand must be in PDBQT-format; * flag can be:- * 0 = NEW, or PDBQT-71, and * 1 = OLD, or PDBQT-55 (old PDBq format). */ { // block for epdb locals: static EnergyComponent zeroEC; EnergyComponent totalE = zeroEC; Real emap_total = 0.; // does not include desolv Real desolv_total = 0.; Real elec_total = 0.; Real charge_total = 0.; eintra = 0.0L; einter = 0.0L; etotal = 0.0L; nfields = sscanf(line, "%*s %s", dummy_FN_ligand); if (nfields >= 1) { pr(logFile, "ERROR: \"epdb\" computes the energy of the ligand specified by the \"move lig.pdbqt\" command.\n"); stop("it will not read in the PDBQT file specified on the \"epdb\" command line."); } exit_if_missing_elecmap_desolvmap_about("epdb"); // warn if any atoms are outside the grid box for (i=0; i 0) { eintra= eintcalPrint(nonbondlist, ad_energy_tables, crdorig, Nnb, Nnb_array, &group_energy, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, B_have_flexible_residues, natom, type, info->atom_type_name, outlev, logFile); } pr(logFile, "Unbound model to be used is %s.\n", report_parameter_library()); // calculate the energy breakdown for the input coordinates, "crdorig" eb = calculateBindingEnergies( natom, ntor, unbound_internal_FE, torsFreeEnergy, B_have_flexible_residues, crdorig, charge, abs_charge, type, map, info, ignore_inter, peratomE, &totalE, nonbondlist, ad_energy_tables, Nnb, Nnb_array, &group_energy, true_ligand_atoms, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, ad4_unbound_model, outlev, logFile); //#define PRE425INTERMOLECULAR_ANALYSIS #ifdef PRE425INTERMOLECULAR_ANALYSIS /* kept around temporarily for debugging */ pr(logFile, "\n\n\t\tIntermolecular Energy Analysis\n"); pr(logFile, "\t\t==============================\n\n"); pr(logFile, "Atom vdW+Hb+Elec vdW+Hbond Electrosta Partial Coordinates \n"); pr(logFile, "Type Energy Energy tic Energy Charge x y z \n"); pr(logFile, "____ __________ __________ __________ _______ ________ ________ ________\n"); // "1234 0123456789 0123456789 0123456789 1234567 12345678 12345678 12345678" for (int i = 0; i < natom; i++) { pr(logFile, "%4d %10.4f %10.4f %10.4f %8.4f %8.4f %8.4f %8.4f\n", (type[i]+1), peratomE[i].total, peratomE[i].vdW_Hb+peratomE[i].desolv, peratomE[i].elec, charge[i], crdorig[i][X], crdorig[i][Y], crdorig[i][Z]); emap_total += peratomE[i].vdW_Hb; desolv_total += peratomE[i].desolv; elec_total += peratomE[i].elec; charge_total += charge[i]; } /*i*/ pr(logFile, " __________ __________ __________ _______\n"); pr(logFile, "Total %10.4lf %10.4lf %10.4lf %8.4lf\n", (double)(emap_total + elec_total+desolv_total), (double)emap_total + desolv_total, (double)elec_total, (double)charge_total); pr(logFile, " __________ __________ __________ _______\n"); pr(logFile, " vdW+Hb+Elec vdW+Hbond Electrosta Partial\n"); pr(logFile, " Energy Energy tic Energy Charge\n\n"); pr(logFile, "Total Intermolecular Interaction Energy = %+8.4lf kcal/mol\n", (double)eb.e_inter); pr(logFile, "Total Intermolecular vdW + Hbond + desolv Energy = %+8.4lf kcal/mol\n", //"Total Intermolecular vdW + Hbond Energy = %+.3lf kcal/mol\n", (double) emap_total +desolv_total); //+ //group_energy.inter_moving_moving.vdW_Hb + // lig x flex res //group_energy.inter_moving_moving.desolv); // lig x flex res pr(logFile, "Total Intermolecular Electrostatic Energy = %+8.4lf kcal/mol\n\n\n", (double) elec_total + group_energy.inter_moving_moving.elec); #else pr(logFile, "\n\n\t\tIntermolecular Energy Analysis\n"); pr(logFile, "\t\t==============================\n\n"); pr(logFile, "Atom Atom Total vdW+Hbond Electrosta Desolvation Partial Coordinates \n"); pr(logFile, " Num Type Energy Energy tic Energy Energy Charge x y z \n"); pr(logFile, "____ ____ __________ __________ __________ __________ _______ ________ ________ ________\n"); // "1234 0123456789 0123456789 0123456789 1234567 12345678 12345678 12345678" for (int i = 0; i < natom; i++) { pr(logFile, "%4d %-2s %10.4f %10.4f %10.4f %10.4f %8.4f %8.4f %8.4f %8.4f\n", i+1, info->atom_type_name[type[i]], peratomE[i].total, peratomE[i].vdW_Hb, peratomE[i].elec, peratomE[i].desolv, charge[i], crdorig[i][X], crdorig[i][Y], crdorig[i][Z]); emap_total += peratomE[i].vdW_Hb; elec_total += peratomE[i].elec; desolv_total += peratomE[i].desolv; charge_total += charge[i]; } /*i*/ pr(logFile, " __________ __________ __________ _______ ________\n"); pr(logFile, " Total %10.4lf %10.4lf %10.4lf %10.4f %8.4lf\n", (double)(emap_total + desolv_total + elec_total), (double)emap_total, (double)elec_total, (double)desolv_total, (double)charge_total); pr(logFile, " __________ __________ __________ __________ _______\n"); pr(logFile, " vdW+Hbond+ vdW+Hbond Electrosta Desolvation Partial\n"); pr(logFile, " +Elec+Desolv Energy tic Energy Energy Charge\n"); pr(logFile, " Energy \n\n"); pr(logFile, "Total Intermolecular Interaction Energy = %+8.4lf kcal/mol\n", (double)eb.e_inter); pr(logFile, "Total Intermolecular vdW + Hbond + desolv Energy = %+8.4lf kcal/mol\n", (double) emap_total + desolv_total); pr(logFile, "Total Intermolecular Electrostatic Energy = %+8.4lf kcal/mol\n", (double) elec_total ); pr(logFile, "Total Intermolecular + Intramolecular Energy = %+8.4lf kcal/mol\n", (double)eb.e_inter+eintra); pr(logFile, "\n\n"); #endif // see also writePDBQT.cc and analysis.cc for similar code: printEnergies( &eb, "epdb: USER ", ligand_is_inhibitor, emap_total+desolv_total, elec_total, B_have_flexible_residues, // next two terms are meaningful only if have flexible residues... group_energy.inter_moving_moving.vdW_Hb + group_energy.inter_moving_moving.desolv, group_energy.inter_moving_moving.elec, ad4_unbound_model); pr(logFile, "\n"); // restore the saved unbound internal FE //unbound_internal_FE = unbound_internal_FE_saved; //ad4_unbound_model = ad4_unbound_model_saved; } // block for epdb locals: break; /*____________________________________________________________________________*/ case DPF_TERMINATION: /* * ga_termination energy 0.1 * ga_termination evals 25000 // the best energy did not change in this time * ga_termination time 120 s */ /* (void) sscanf( line, "%*s %d", &i ); */ break; /*____________________________________________________________________________*/ case GA_CROSSOVER_MODE: /* * ga_crossover_mode OnePt * ga_crossover_mode TwoPt * ga_crossover_mode Uniform * ga_crossover_mode Arithmetic * * Xover_Mode c_mode = OnePt; // can be: OnePt, TwoPt, Uniform or Arithmetic */ c_mode_str[0]='\0'; get1arg( line, "%*s %s", c_mode_str, "GA_CROSSOVER_MODE" ); if (streq(c_mode_str, "onept")) { c_mode = OnePt; pr(logFile, "One-point crossover will be used in GA and LGA searches.\n"); } else if (streq(c_mode_str, "twopt")) { c_mode = TwoPt; pr(logFile, "Two-point crossover will be used in GA and LGA searches.\n"); } else if (streq(c_mode_str, "uniform")) { c_mode = Uniform; pr(logFile, "Uniform crossover will be used in GA and LGA searches.\n"); } else if (streq(c_mode_str, "arithmetic")) { c_mode = Arithmetic; pr(logFile, "Arithmetic crossover will be used in GA and LGA searches.\n"); } else if (streq(c_mode_str, "branch")) { c_mode = Branch; pr(logFile, "Branch crossover will be used in GA and LGA searches.\n"); } else stop("unrecognized mode in GA_CROSSOVER_MODE line"); break; /*____________________________________________________________________________*/ case GA_TOURNAMENT_SELECTION: /* * ga_tournament_selection */ // M Pique - does not appear to work so disabling for now (Oct 2009) //s_mode = Tournament; //pr(logFile, "Tournament selection will be used in GA and LGA searches.\n"); prStr( error_message, "%s: ERROR! Tournament selection is not yet implemented!\n", programname); pr_2x( logFile, stderr, error_message ); stop(error_message); break; /*____________________________________________________________________________*/ case GA_LINEAR_RANKING_SELECTION: /* * ga_linear_ranking_selection [probability_ratio Real] */ // look for optional ratio value nfields = sscanf( line, "%*s %s", c_mode_str ); if (nfields>0&&streq(c_mode_str, "probability_ratio")){ nfields = sscanf( line, "%*s %*s " FDFMT, &linear_ranking_selection_probability_ratio); if(nfields!=1) stop("syntax error in GA_LINEAR_RANKING_SELECTION line"); } s_mode = LinearRanking; pr(logFile, "Linear ranking selection will be used in GA and LGA searches.\n"); break; /*____________________________________________________________________________*/ case GA_PROPORTIONAL_SELECTION: /* * ga_proportional_selection */ s_mode = Proportional; pr(logFile, "Proportional selection will be used in GA and LGA searches.\n"); break; /*____________________________________________________________________________*/ case GA_BOLTZMAN_SELECTION: /* * ga_boltzman_selection */ prStr( error_message, "%s: ERROR! Boltzman selection is not yet implemented! \n", programname); pr_2x( logFile, stderr, error_message ); stop(error_message); break; /*____________________________________________________________________________*/ case DPF_POPFILE: /* * output_pop_file * * Used to write out the population to a file at the end of * every GA. */ get1arg( line, "%*s %s", FN_pop_file, "OUTPUT_POP_FILE"); pr( logFile, "The population will be written to the file \"%s\" at the end of every generation.\n", FN_pop_file); break; /*____________________________________________________________________________*/ case DPF_CONFSAMPLER: /* * confsampler * * Scan a region around conformations saved in sHist array. * */ nfields = sscanf( line, "%*s %s %d", confsampler_type, &confsampler_samples); if(nfields<1) stop("syntax error in CONFSAMPLER line"); pr( logFile, "Scanning local regions around each docked conformation.\n"); exit_if_missing_elecmap_desolvmap_about("confsampler"); if (streq(confsampler_type, "systematic")) { systematic_conformation_sampler(sHist, nconf, vt, crdpdb, tlist, lig_center, natom, type, info, true_ligand_atoms, outlev, logFile); } else if (streq(confsampler_type, "random")) { if(nfields<2) stop("syntax error in CONFSAMPLER RANDOM line"); random_conformation_sampler(sHist, nconf, confsampler_samples, vt, crdpdb, tlist, lig_center, natom, type, info, true_ligand_atoms, outlev, logFile); } else stop("unrecognized mode in in CONFSAMPLER line"); break; /*____________________________________________________________________________*/ case DPF_COPYRIGHT: /* * 'copyright' to show the AutoDock copyright notice */ show_copyright(logFile); break; /*____________________________________________________________________________*/ case DPF_WARRANTY: /* * 'warranty' to show the AutoDock warranty */ show_warranty(logFile); break; //______________________________________________________________________________ /* illegal or unhandled keyword - fatal error as of May 2010 */ case DPF_UNKNOWN: default: /* * */ prStr(error_message, "unrecognized DPF keyword in \"%s\"", line); stop(error_message); break; //______________________________________________________________________________ } /* switch( dpf_keyword ) */ } /* while PARSING-DPF parFile */ /* __________________________________________________________________________ ** ** Close the docking parameter file... ** __________________________________________________________________________ */ pr( logFile, ">>> Closing the docking parameter file (DPF)...\n" ); (void) fclose( parFile ); //______________________________________________________________________________ /* ** Print the time and date when the docking has finished... */ pr( logFile, "This docking finished at:\t\t\t" ); printdate( logFile, 1 ); pr( logFile, "\n" ); success( hostnm, jobStart, tms_jobStart ); if(write_stateFile){ fprintf(stateFile,"\n"); (void) fclose( stateFile ); } (void) fclose( logFile ); // delete arrays delete []nonbondlist; //________________________________________________________________________________ /* ** End of Boinc */ #ifdef BOINCCOMPOUND boinc_fraction_done(1.); #endif #ifdef BOINC boinc_finish(0); /* should not return */ #endif return EXIT_SUCCESS; } /* END OF PROGRAM */ /* AutoDock main private utility functions */ static void exit_if_missing_elecmap_desolvmap_about(string keyword) { char error_message[LINE_LEN+100]; if (!B_found_elecmap) { prStr(error_message, "%s: %s command: no \"elecmap\" command has been specified!\n", programname, keyword.c_str()); stop(error_message); exit(EXIT_FAILURE); } else if (!B_found_desolvmap) { prStr(error_message, "%s: %s command: no \"desolvmap\" command has been specified!\n", programname, keyword.c_str()); stop(error_message); exit(EXIT_FAILURE); } } static int getoutlev(char *line, int *outlev) { /* set *outlev either numerically or symbolically. return 1 if OK, 0 for fail * Allow either integers or symbolic values to appear first or second in line * e.g. "outlev 1", "1", "outlev adt", "ADT" with case not significant */ char s[LINE_LEN]; if(1==sscanf(line, "%*s %d", outlev)||1==sscanf(line, "%d", outlev)) return 1; // if not integer, look for symbolic outlev, see constants.h if(1!=sscanf(line, "%*s %s", s) && 1!= sscanf(line, "%s", s)) return 0; for(int i=0;strlen(outlev_lookup[i].key)>0;i++) { if(streq(s,outlev_lookup[i].key)) { *outlev=outlev_lookup[i].value; return 1; } } return 0; } static void set_seeds( FourByteLong seed[2], char seedIsSet[2], const int outlev, FILE *logFile ) { time_t time_seed; if ( (!seedIsSet[0]) && (sizeof seed[0])!=4) pr(logFile, "Sizeof FourByteLong = %d, not 4.\n", (int) (sizeof seed[0])); // DEBUG 2012-07 M Pique if( ! seedIsSet[0] ) seed[0] = (FourByteLong) processid(); if( ! seedIsSet[1] ) seed[1] = (FourByteLong) time( &time_seed ); seedIsSet[0] = seedIsSet[1] = 'D'; setall(seed[0], seed[1]); // see com.cc if(outlev>=LOGMIN) pr(logFile, "Random number generator was seeded with values " FBL_FMT ", " FBL_FMT ".\n", seed[0], seed[1]); } static int processid() { #ifdef HAVE_GETPID return getpid(); #elif HAVE_GETPROCESSID return GetProcessId(); // Windows WIN32 #else pr(logFile, "Cannot determine process id for random number seed, using dummy '12345'"); return 12345; #endif } #ifdef BOINC /* Dummy graphics API entry points. * This app does not do graphics, but it still must provide these callbacks. */ void app_graphics_render(int xs, int ys, double time_of_day) {} void app_graphics_reread_prefs(){} void boinc_app_mouse_move(int x, int y, bool left, bool middle, bool right ){} void boinc_app_mouse_button(int x, int y, int which, bool is_down){} void boinc_app_key_press(int wParam, int lParam){} void boinc_app_key_release(int wParam, int lParam){} #endif /* EOF */ src/autodock/changeState.h0000444000017400001520000000227411451462773014041 0ustar mpmgl/* $Id: changeState.h,v 1.7 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef CHANGESTATE #define CHANGESTATE State changeState( const State& last, /* ...must be a normalized quaternion! */ ConstReal trnStep, ConstReal torStep, const int ntor, const Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], const int N_con[MAX_TORS]); #endif src/autodock/main.h0000444000017400001520000000347311435600463012531 0ustar mpmgl/* $Id: main.h,v 1.12 2010/08/27 00:05:07 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef MAIN #define MAIN #include "analysis.h" #include "assert.h" #include "atom_parameter_manager.h" #include "autoglobal.h" #include "banner.h" #include "clmode.h" #include "cnv_state_to_coords.h" #include "constants.h" #include "eintcalPrint.h" #include "intnbtable.h" #include "investigate.h" #include "nbe.h" #include "parse_dpf_line.h" #include "parse_param_line.h" #include "parsetypes.h" #include "printEnergies.h" #include "print_2x.h" #include "printdate.h" #include "qmultiply.h" #include "readPDBQT.h" #include "readfield.h" #include "readmap.h" #include "read_parameter_library.h" #include "setflags.h" #include "simanneal.h" #include "stateLibrary.h" #include "stop.h" #include "strindex.h" #include "structs.h" #include "success.h" #include "timesyshms.h" #include "writePDBQT.h" #define UNBOUND 0 #define DOCKED 1 int main( int argc, const char **argv); //int main (int argc, char * const argv[], char * const envp[]); #endif src/autodock/check_header_float.cc0000444000017400001520000000313511451462773015520 0ustar mpmgl/* $Id: check_header_float.cc,v 1.7 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "stop.h" #include "check_header_float.h" extern char *programname; extern FILE *logFile; void check_header_float( ConstReal f1, ConstReal f2, const char keyword[], const char filename[] ) { if ( f1 != f2 ) { fprintf(logFile, "Wrong %s in grid-map file \"%s\".\n", keyword, filename); fprintf(stderr, "%s: Wrong %s in grid-map file \"%s\".\n", programname, keyword, filename); fprintf(logFile, "Use either %.3f or %.3f throughout!\n\n", f1,f2); fprintf(stderr, "%s: Use either %.3f or %.3f throughout!\n", programname, f1,f2); stop("Using wrong grid-map file.\n"); } } /* EOF */ src/autodock/makecheck0000777000017400001520000000134012042267371013274 0ustar mpmgl#! /bin/bash # script to run AutoDock automated tests (if "make" is not available) # usage: (from source directory): cd $ARCHOSV; ../makecheck # # $Id: makecheck,v 1.2 2012/10/25 16:55:21 mp Exp $ # echo "Running the Python test_autodock4.py unit-tests on ../autodock4" outputdir=`pwd` ;\ umask 0 ;\ test -d $outputdir/Tests || mkdir $outputdir/Tests ;\ rm -f $outputdir/Tests/test_autodock4.py;\ cp ../AD4.1_bound.dat $outputdir/Tests;\ cp ../AD4_parameters.dat $outputdir/Tests;\ cp ../Tests/*.py $outputdir/Tests;\ cp ../Tests/*.dpf $outputdir/Tests;\ cp ../Tests/*.pdbqt $outputdir/Tests;\ cp ../Tests/*.map* $outputdir/Tests;\ cd Tests ; python ./test_autodock4.py -d . -e ../autodock4 -o . src/autodock/check_header_float.h0000444000017400001520000000207411451462773015363 0ustar mpmgl/* $Id: check_header_float.h,v 1.7 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef CHKHDFLOAT #define CHKHDFLOAT void check_header_float( ConstReal f1, ConstReal f2, const char keyword[], const char filename[] ); #endif src/autodock/map_declare.h0000666000017400001520000000025111404620374014035 0ustar mpmgl/* $Id: map_declare.h,v 1.2 2010/06/12 05:54:04 mp Exp $ */ MapType *map, // [MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS] intermolecular interaction energies src/autodock/check_header_int.cc0000444000017400001520000000311411535327034015173 0ustar mpmgl/* $Id: check_header_int.cc,v 1.7 2011/03/08 04:18:36 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "check_header_int.h" extern char *programname; extern FILE *logFile; void check_header_int( const int i1, const int i2, const char axis, const char *const filename ) { if ( i1 != i2 ) { char message[LINE_LEN]; sprintf( message, "%s: Wrong number of %c grid-points in grid-map file \"%s\".\n", programname, (char)axis, filename ); print_2x( logFile, stderr, message ); sprintf( message, "%s: Use either %d or %d throughout!\n", programname, i1, i2 ); print_2x( logFile, stderr, message ); stop("Using wrong grid-map file.\n"); } } /* EOF */ src/autodock/mapping.cc0000444000017400001520000000470311201134766013372 0ustar mpmgl/* $Id: mapping.cc,v 1.5 2009/05/08 23:02:14 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif /******************************************************************** These are the user defined functions that perform the mapping between Genotype and Phenotype and its inverse rsh 9/95 ********************************************************************/ #include "support.h" extern FILE *logFile; // This should be made more efficient. As it is now, we (de facto) AlwaysEval!!!! //Phenotype Individual::mapping(void) Individual &Individual::mapping(void) { #ifdef DEBUG (void)fprintf(logFile, "mapping.cc/Phenotype Individual::mapping(void)\n"); #endif /* DEBUG */ //phenotyp.write sets phenotyp.evalflag to FALSE (0) phenotyp.write(*genotyp.vread(0), 0); phenotyp.write(*genotyp.vread(1), 1); phenotyp.write(*genotyp.vread(2), 2); phenotyp.write(*genotyp.vread(3), 3); phenotyp.write(*genotyp.vread(4), 4); //Possible future improvement //for (int i=0;i<5;i++) { // if (*phenotyp.vread(i)!=*genotyp.vread(i)) phenotyp.write(*genotyp.vread(i), i); //} value(Normal_Eval); return(*this); //return(phenotyp); } //Genotype Individual::inverse_mapping(void) Individual &Individual::inverse_mapping(void) { #ifdef DEBUG (void)fprintf(logFile, "mapping.cc/Genotype Individual::inverse_mapping(void)\n"); #endif /* DEBUG */ genotyp.write(*phenotyp.vread(0), 0); genotyp.write(*phenotyp.vread(1), 1); genotyp.write(*phenotyp.vread(2), 2); genotyp.write(*phenotyp.vread(3), 3); genotyp.write(*phenotyp.vread(4), 4); return(*this); //return(genotyp); } src/autodock/check_header_int.h0000444000017400001520000000225511435600463015041 0ustar mpmgl/* $Id: check_header_int.h,v 1.5 2010/08/27 00:05:07 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef CHKHDINT #define CHKHDINT #include "constants.h" #include "print_2x.h" #include "stop.h" void check_header_int( const int i1, const int i2, const char axis, const char *const filename ); #endif src/autodock/mdist.h0000444000017400001520000001244711201134766012725 0ustar mpmgl/* $Id: mdist.h,v 1.11 2009/05/08 23:02:14 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include "autocomm.h" // expand the allowed bond length ranges by the BOND_LENGTH_TOLERANCE #define BOND_LENGTH_TOLERANCE 0.1 #define set_minmax( a1, a2, min, max) \ mindist[(a1)][(a2)] = mindist[(a2)][(a1)] = (min)-BOND_LENGTH_TOLERANCE;\ maxdist[(a1)][(a2)] = maxdist[(a2)][(a1)] = (max)+BOND_LENGTH_TOLERANCE void mdist(); enum {C=0,N=1,O=2,H=3,XX=4,P=5,S=6}; // see "bond_index" in the "AD4.1_bound.dat" or "AD4_parameters.dat" file. #define NUM_ENUM_ATOMTYPES 7 // this should be the length of the enumerated atom types above double mindist[NUM_ENUM_ATOMTYPES][NUM_ENUM_ATOMTYPES]; double maxdist[NUM_ENUM_ATOMTYPES][NUM_ENUM_ATOMTYPES]; void mdist() { register int i,j; // Set all the mindist and maxdist elements to the defaults for AutoDock versions 1 - 3... for (i=0; i< NUM_ENUM_ATOMTYPES; i++) { for (j=0; j< NUM_ENUM_ATOMTYPES; j++) { mindist[i][j] = 0.9 - BOND_LENGTH_TOLERANCE; maxdist[i][j] = 2.1 + BOND_LENGTH_TOLERANCE; } } /* * These values were contributed by Peter Reilly et al.: * mindist[C][C] = 1.32; maxdist[C][C] = 1.545; mindist[C][N] = 1.32; maxdist[C][N] = 1.39; mindist[C][O] = 1.20; maxdist[C][O] = 1.43; mindist[C][XX] = 1.07; maxdist[C][XX] = 1.15; mindist[C][S] = 1.80; maxdist[C][S] = 1.84; mindist[N][H] = 0.99; maxdist[N][H] = 1.03; mindist[N][XX] = 0.99; maxdist[N][XX] = 1.03; mindist[O][H] = 0.94; maxdist[O][H] = 0.98; mindist[O][P] = 1.47; maxdist[O][P] = 1.63; mindist[H][S] = 1.316; maxdist[H][S] = 1.356; mindist[XX][S] = 1.316; maxdist[XX][S] = 1.356; mindist[S][S] = 2.018; maxdist[S][S] = 2.058; */ /* * These values, unless otherwise stated, * are taken from "handbook of Chemistry and Physics" * 44th edition(!) */ set_minmax(C, C, 1.20, 1.545); // mindist[C][C] = 1.20, p. 3510 ; maxdist[C][C] = 1.545, p. 3511 set_minmax(C, N, 1.1, 1.479); // mindist[C][N] = 1.1, p. 3510 ; maxdist[C][N] = 1.479, p. 3511 set_minmax(C, O, 1.15, 1.47); // mindist[C][O] = 1.15, p. 3510 ; maxdist[C][O] = 1.47, p. 3512 set_minmax(C, H, 1.022, 1.12); // p. 3518, p. 3517 set_minmax(C, XX, 0.9, 1.545); // mindist[C][XX] = 0.9, AutoDock 3 defaults ; maxdist[C][XX] = 1.545, p. 3511 set_minmax(C, P, 1.85, 1.89); // mindist[C][P] = 1.85, p. 3510 ; maxdist[C][P] = 1.89, p. 3510 set_minmax(C, S, 1.55, 1.835); // mindist[C][S] = 1.55, p. 3510 ; maxdist[C][S] = 1.835, p. 3512 set_minmax(N, N, 1.0974, 1.128); // mindist[N][N] = 1.0974, p. 3513 ; maxdist[N][N] = 1.128, p. 3515 set_minmax(N, O, 1.0619, 1.25); // mindist[N][O] = 1.0975, p. 3515 ; maxdist[N][O] = 1.128, p. 3515 set_minmax(N, H, 1.004, 1.041); // mindist[N][H] = 1.004, p. 3516 ; maxdist[N][H] = 1.041, p. 3515 set_minmax(N, XX, 0.9, 1.041); // mindist[N][XX] = 0.9, AutoDock 3 defaults ; maxdist[N][XX] = 1.041, p. 3515 set_minmax(N, P, 1.4910, 1.4910); // mindist[N][P] = 1.4910, p. 3515 ; maxdist[N][P] = 1.4910, p. 3515 set_minmax(N, S, 1.58, 1.672); // mindist[N][S] = 1.58, 1czm.pdb sulfonamide ; maxdist[N][S] = 1.672, J. Chem. SOC., Dalton Trans., 1996, Pages 4063-4069 set_minmax(O, O, 1.208, 1.51); // p.3513, p.3515 set_minmax(O, H, 0.955, 1.0289); // mindist[O][H] = 0.955, p. 3515 ; maxdist[O][H] = 1.0289, p. 3515 set_minmax(O, XX, 0.955, 2.1); // AutoDock 3 defaults set_minmax(O, P, 1.36, 1.67); // mindist[O][P] = 1.36, p. 3516 ; maxdist[O][P] = 1.67, p. 3517 set_minmax(O, S, 1.41, 1.47); // p. 3517, p. 3515 set_minmax(H, H, 100.,-100.); // impossible values to prevent such bonds from forming. set_minmax(H, XX, 0.9, 1.5); // AutoDock 4 defaults set_minmax(H, P, 1.40, 1.44); // mindist[H][P] = 1.40, p. 3515 ; maxdist[H][P] = 1.44, p. 3515 set_minmax(H, S, 1.325, 1.3455); // mindist[H][S] = 1.325, p. 3518 ; maxdist[H][S] = 1.3455, p. 3516 set_minmax(XX, XX, 0.9, 2.1); // AutoDock 3 defaults set_minmax(XX, P, 0.9, 2.1); // AutoDock 3 defaults set_minmax(XX, S, 1.325, 2.1); // mindist[XX][S] = 1.325, p. 3518 ; maxdist[XX][S] = 2.1, AutoDock 3 defaults set_minmax(P, P, 2.18, 2.23); // mindist[P][P] = 2.18, p. 3513 ; maxdist[P][P] = 2.23, p. 3513 set_minmax(P, S, 1.83, 1.88); // mindist[P][S] = 1.83, p. 3516 ; maxdist[P][S] = 1.88, p. 3515 set_minmax(S, S, 2.03, 2.05); // mindist[S][S] = 2.03, p. 3515 ; maxdist[S][S] = 2.05, p. 3515 /* end values from Handbook of Chemistry and Physics */ } src/autodock/check_header_line.cc0000444000017400001520000000241611723016540015330 0ustar mpmgl/* $Id: check_header_line.cc,v 1.7 2012/02/28 00:18:40 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "check_header_line.h" extern char *programname; extern FILE *logFile; void check_header_line( const char s1[], const char s2[] ) { if ( !equal(s1, s2, strlen(s1) ) ) { fprintf( logFile,"%s: WARNING: Filename mismatch: \"%s\" :: \"%s\"\n", programname, s1,s2); } } src/autodock/mingw_getrusage.cc0000777000017400001520000000351211743447165015147 0ustar mpmgl// AutoDock WIN32 MinGW replacment for getrusage() // $Id: mingw_getrusage.cc,v 1.1 2012/04/18 05:17:41 mp Exp $ #ifndef HAVE_GETRUSAGE #ifdef __cplusplus extern "C" { #endif //#include <_ansi.h> //#include #undef X // used in MinGW include files and in AutoDock #undef Y // used in MinGW include files and in AutoDock #undef min // used in MinGW include files and in AutoDock #undef max // used in MinGW include files and in AutoDock #include // will set or define "clock_t CLK_TCK" #include // for MinGW struct timeval //#include // defines struct rusage struct rusage { struct timeval ru_utime; struct timeval ru_stime; }; #define RUSAGE_SELF 0 // getrusage() by Danny Smith http://permalink.gmane.org/gmane.comp.gnu.mingw.announce/1240 (2008) // no copyright claimed // Another source for getrusage could be // www.mail-archive.com/bug-gnulib@gnu.org/msg26777.html (2012) // M Pique 2012 #include #define WIN32_LEAN_AND_MEAN #include int __cdecl getrusage(int who, struct rusage *r_usage) { FILETIME dummy; ULARGE_INTEGER KernelTime; ULARGE_INTEGER UserTime; if(!r_usage) { errno = EFAULT; return -1; } if(who != RUSAGE_SELF) { errno= EINVAL; return -1; } GetProcessTimes (GetCurrentProcess(), &dummy, &dummy, (LPFILETIME) &KernelTime, (LPFILETIME) &UserTime); r_usage->ru_stime.tv_sec = (long) (0x7fffffff & (unsigned long) KernelTime.QuadPart/10000000); r_usage->ru_utime.tv_sec = (long) (0x7fffffff & (unsigned long) UserTime.QuadPart/10000000); r_usage->ru_stime.tv_usec = (long) (0x7fffffff & (unsigned long) ((KernelTime.QuadPart%10000000)/10)); r_usage->ru_utime.tv_usec = (long) (0x7fffffff & (unsigned long) ((UserTime.QuadPart%10000000)/10)); return 0; } #ifdef __cplusplus } #endif #endif // HAVE_GETRUSAGE src/autodock/check_header_line.h0000444000017400001520000000205411435600463015173 0ustar mpmgl/* $Id: check_header_line.h,v 1.4 2010/08/27 00:05:07 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef CHKHDLINE #define CHKHDLINE #include "constants.h" void check_header_line( const char s1[], const char s2[]); #endif src/autodock/mingw_sys_times.h0000777000017400001520000000243711743447172015045 0ustar mpmgl// AutoDock WIN32 MinGW replacment for times() // adapted from MinGW include file M Pique 2012 // $Id: mingw_sys_times.h,v 1.2 2012/04/18 05:17:46 mp Exp $ #ifndef _SYS_TIMES_H #ifdef __cplusplus extern "C" { #endif #define _SYS_TIMES_H #include // will set or define "clock_t CLK_TCK" #include // for MinGW struct timeval /* Get Process Times, P1003.1b-1993, p. 92 */ struct tms { clock_t tms_utime; /* user time */ clock_t tms_stime; /* system time */ clock_t tms_cutime; /* user time, children */ clock_t tms_cstime; /* system time, children */ }; //#include // defines struct rusage struct rusage { struct timeval ru_utime; struct timeval ru_stime; }; int getrusage(int, struct rusage *); #define RUSAGE_SELF 0 //clock_t _EXFUN(times,(struct tms *)); __CRT_INLINE clock_t __cdecl times( struct tms *buffer ) { static struct rusage self; (void) getrusage(RUSAGE_SELF, &self); buffer->tms_utime = (clock_t) (( (double)self.ru_utime.tv_sec + self.ru_utime.tv_usec/1000000.) * CLK_TCK); buffer->tms_stime = (clock_t)(( (double)self.ru_stime.tv_sec + self.ru_stime.tv_usec/1000000.) * CLK_TCK); buffer->tms_cutime = (clock_t) 0; // dummy buffer->tms_cstime = (clock_t) 0; return clock(); } #ifdef __cplusplus } #endif #endif /* !_SYS_TIMES_H */ src/autodock/clmode.cc0000444000017400001520000003117412044627161013206 0ustar mpmgl/* $Id: clmode.cc,v 1.20 2012/11/02 02:22:41 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include "timesyshms.h" #include "clmode.h" extern char *programname; void clmode( const int num_atm_maps, ConstReal clus_rms_tol, const char *const hostnm, const Clock& jobStart, const struct tms& tms_jobStart, const Boole write_all_clusmem, const char *const clusFN, const Real crdpdb[MAX_ATOMS][SPACE], const Real sml_center[SPACE], const Boole B_symmetry_flag, const Boole B_unique_pair_flag, const char *const rms_ref_crds, const Boole B_rms_heavy_atoms_only, const int h_index, const int outlev, FILE *logFile) { FILE *clusFile; register int xyz = 0; int anum = 0; char atomstuff[MAX_ATOMS][MAX_CHARS]; Real econf[MAX_RUNS]; Real eSave[2]; Boole haveAtoms = FALSE; Boole haveTypes = FALSE; int ii = 0; int lastanum = -1; char line[LINE_LEN]; int atomCounter = 0; int natom = 0; int natom_1 = -1; int nconf = 0; int confCounter = 0; int ntype[MAX_ATOMS]; char pdbaname[MAX_ATOMS][5]; Real q = 0.; char rec5[5]; int nsaved = 0; char anumStr[5]; int type[MAX_ATOMS]; // the next three arrays are "static" solely to prevent stack size // failures on some computers when MAX_RUNS is large (e.g. 2000) static Real crdSave[MAX_RUNS][MAX_ATOMS][SPACE]; static Real clu_rms[MAX_RUNS][MAX_RUNS]; static int cluster[MAX_RUNS][MAX_RUNS]; register int i = 0; register int j = 0; int irunmax = -1; int isort[MAX_RUNS]; int ncluster = 0; int num_in_clu[MAX_RUNS]; Real ref_crds[MAX_ATOMS][SPACE]; int ref_natoms = -1; Real ref_rms[MAX_RUNS]; Boole haveEnergy = FALSE; ParameterEntry thisparm; for (j = 0; j < MAX_RUNS; j++) { num_in_clu[j] = 0; isort[j] = j; econf[j] = 0.; } /* * Open file containing coordinates to be clustered... */ if ( openFile( clusFN , "r", &clusFile, jobStart, tms_jobStart, TRUE ) ) { pr( logFile, "Conformations to be clustered are in this file: \"%s\"\n\n", clusFN ); } /* * Read in the conformations * All we need are the xyz's of each conformation, * and their Energies, plus the Run number/parent dlg file. */ while ( fgets( line, LINE_LEN, clusFile) != NULL ) { pr( logFile, "INPUT-PDBQT: %s", line); for (ii = 0; ii < 4; ii++) { rec5[ii] = tolower( (int)line[ii] ); }; if (( strindex( line, "USER Total Interaction Energy of Complex") >= 0 ) || ( strindex( line, "REMARK Total Interaction Energy of Complex") >= 0 ) || ( strindex( line, "USER Estimated Free Energy of Binding") >= 0 ) // Added for 4.2.x compatibility SF ){ /* * Read in the energy of this conformation; * This is preferred over "Final Docked Energy" because this is never * printed out rounded up as +4.25e+03, but always as +4246.45, e.g.: */ if ( haveAtoms ) { econf[confCounter] = 0.; sscanf( line, "%*s %*s %*s %*s %*s %*s %*s " FDFMT, &econf[confCounter]); haveEnergy = TRUE; } else { /* ! haveAtoms * We have not seen any atoms yet, so save this energy. */ eSave[nsaved]=0.; sscanf( line, "%*s %*s %*s %*s %*s %*s %*s " FDFMT, &eSave[nsaved] ); ++nsaved; } } else if ( (( strindex( line, "USER Final Docked Energy") >= 0 ) || ( strindex( line, "REMARK Final Docked Energy") >= 0 )) && ( ! haveEnergy ) ) { /* * Read in the energy of this conformation if we don't already * have an energy: */ if ( haveAtoms ) { econf[confCounter] = 0.; sscanf( line, "%*s %*s %*s %*s %*s " FDFMT, &econf[confCounter]); haveEnergy = TRUE; } else { /* ! haveAtoms * We have not seen any atoms yet, so save this energy. */ eSave[nsaved]=0.; sscanf( line, "%*s %*s %*s %*s %*s " FDFMT, &eSave[nsaved] ); ++nsaved; } } else if (equal( rec5,"atom", 4) || equal( rec5,"heta", 4)) { int serial; /* * This line should contain coordinates, partial charge & * atom type for one atom. * Let's save the coordinates for this atom, atomCounter. */ readPDBQTLine( line, &serial, crdSave[confCounter][atomCounter], &q, &thisparm, outlev, logFile ); if ( ! haveAtoms ) { /* * We do not have any atoms for this conformation, */ sscanf( &line[6], "%s", anumStr ); if ((anum = atoi(anumStr)) < lastanum) { /* initially, lastanum is -1, while anum is probably never -1, so this is false initially */ /* * haveAtoms is FALSE, but this line begins with "atom" or * "heta", so this must be the... * * Start of next conformation, */ /* This is an atom line, so haveAtoms must be set to true: */ haveAtoms = TRUE; /* We must also have read in the atom types: */ haveTypes = TRUE; /* Transfer the saved energies to the econf arrays: */ econf[0] = eSave[0]; econf[1] = eSave[1]; /* Now we have the energy: */ haveEnergy = TRUE; /* Increment the number of conformations */ ++confCounter; for (xyz = 0; xyz < SPACE; xyz++) { crdSave[confCounter][0][xyz] = crdSave[confCounter-1][atomCounter][xyz]; } natom = atomCounter; /* number of atoms is set to the atom counter*/ natom_1 = natom - 1; /* number of atoms minus 1, for 0-based counting */ atomCounter = 0; /* reset the counter "atomCounter" */ } else { /* * First of all, determine the atom types for all the atoms in the * molecule: */ strncpy( atomstuff[atomCounter], line, (size_t)30 ); atomstuff[atomCounter][30] = '\0'; if ( ! haveTypes ) { //sscanf( &line[12], "%s", pdbaname[atomCounter] ); if(strlen(line)<77+1) { // TODO MPique 2010-06 write test for this 77+1 pr( logFile, "\nNOTE: Atom number %d, line too short, cannot determine atom type\n", atomCounter+1); strcpy(pdbaname[atomCounter], "?"); } else sscanf( &line[77], "%s", pdbaname[atomCounter] ); // Added for 4.2.x compatibility SF /* * Determine this atom's atom type: */ type[atomCounter] = get_atom_type(pdbaname[atomCounter]); if (type[atomCounter] == -1) { pr( logFile, "\nNOTE: Atom number %d, unknown atom type \n\n", atomCounter+1); stop("Unknown atom type"); } /* * Increment the number of atoms with this atom type: */ ++ntype[ type[atomCounter] ]; } } /* * Update the value of the last atom's serial number: */ lastanum = anum; } else if ( atomCounter == natom_1 ) { /* initially, atomCounter=0, and natom_1= -1, so this is not true initially */ /* * We have all the atoms we expect for one molecule: * Increment total number of conformations, */ ++confCounter; atomCounter = -1; /* Pre-zero out the "atomCounter" counter... */ haveEnergy = FALSE; /* we don't have energy yet for next conf. */ } /* * Just increment the number of atoms, atomCounter: */ ++atomCounter; } /* This was an "atom" or "heta" line */ } /* end while there is a new line. */ irunmax = confCounter; nconf = confCounter; pr( logFile, "\nNumber of conformations found = %d\n", nconf ); pr( logFile, "\nNumber of atoms per conformation = %d\n\n", natom ); for (i=0; i #include #include #ifndef _SC_CLK_TCK #define _SC_CLK_TCK 3 #endif __CRT_INLINE long sysconf(int name) { if(name == _SC_CLK_TCK) { return CLK_TCK; } else { //printf("Only _SC_CLK_TCK can be used in simulated sysconf"); //exit(-1); return (long) -1; } } #ifdef __MINGW32__ #define HAVE_GETHOSTNAME #include //int gethostname_mingw (char *, size_t); __CRT_INLINE int __cdecl gethostname_mingw (char *name, size_t len) { DWORD dlen = len; return (GetComputerName (name, &dlen) ? 0 : -1); } #define gethostname gethostname_mingw #endif src/autodock/cluster_analysis.cc0000444000017400001520000001256111644627200015325 0ustar mpmgl/* $Id: cluster_analysis.cc,v 1.10 2011/10/10 17:42:24 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "cluster_analysis.h" int cluster_analysis( ConstReal clus_rms_tol, /* not const */ int cluster[MAX_RUNS][MAX_RUNS], /* not const */ int num_in_clus[MAX_RUNS], const int isort[MAX_RUNS], const int nconf, const int natom, const int type[MAX_ATOMS], const Real crd[MAX_RUNS][MAX_ATOMS][SPACE], const Real crdpdb[MAX_ATOMS][SPACE], const Real sml_center[SPACE], /* not const */ Real clu_rms[MAX_RUNS][MAX_RUNS], const Boole B_symmetry_flag, const Boole B_unique_pair_flag, /* not const */ Real ref_crds[MAX_ATOMS][SPACE], const int ref_natoms, /* not const */ Real ref_rms[MAX_RUNS], const Boole B_rms_heavy_atoms_only, const int h_index) { /* __________________________________________________________________________ | Cluster Analysis | |__________________________________________________________________________| | If conformations are within clus_rms_tol, scored as the same. | | Compares atoms with same type, not atom name, to find propellers. | |__________________________________________________________________________|*/ register int compare = 0, i = 0; int nClusters = 1, thisconf = 0, new_conf = FALSE; Real rms = 0.; if (ref_natoms == -1) { // No reference coordinates were defined, // // Assume the Input Ligand PDBQT file is the reference structure // we must un-center the original PDBQT coordinates, for (i = 0; i < natom; i++) { ref_crds[i][0] = sml_center[0] + crdpdb[i][0]; ref_crds[i][1] = sml_center[1] + crdpdb[i][1]; ref_crds[i][2] = sml_center[2] + crdpdb[i][2]; }/*i*/ } /* Assign the index of the lowest energy to 0,0 in "cluster" */ thisconf = cluster[0][0] = isort[0]; /* Set number in 0-th cluster to 1 */ /* Also initialize total number of clusters to 1 */ num_in_clus[0] = nClusters = 1; clu_rms[0][0] = getrms(crd[thisconf], ref_crds, B_symmetry_flag, B_unique_pair_flag, natom, type, B_rms_heavy_atoms_only, h_index); /* Go through *all* conformations... */ for ( i=0; i clus_rms_tol ) { continue; /* to compare next conformation, */ } else { /* Otherwise, add this conformation to the current cluster, */ cluster[compare][ num_in_clus[compare] ] = thisconf; clu_rms[compare][ num_in_clus[compare] ] = rms; num_in_clus[compare]++; new_conf = FALSE; break; /* Go on to next i iteration... */ } } /* next comparison... */ if (new_conf) { /* Start a new cluster... */ cluster[ nClusters ][0] = thisconf; clu_rms[ nClusters ][0] = getrms(crd[thisconf], ref_crds, B_symmetry_flag, B_unique_pair_flag, natom, type, B_rms_heavy_atoms_only, h_index); num_in_clus[ nClusters ] = 1; /* Increment the number of clusters... */ nClusters++; } /* endif */ } /* next i... */ return nClusters; } /* EOF */ src/autodock/minmeanmax.cc0000444000017400001520000001622111435600463014070 0ustar mpmgl/* $Id: minmeanmax.cc,v 1.9 2010/08/27 00:05:07 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif /* minmeanmax.cc */ /* Calculates the min, mean and max of each gene for a given population */ /* N.B.: the macro is defined in "hybrids.h" */ #include #include "rep.h" #include "support.h" /* Population defined here */ #define NUM_BINS 50 #define which_bin(x, min, max, nbins) int((nbins)*((x)-(min))/((max)-(min))) #define clamp_range(x, min, max) ((x) < (min)) ? (min) : ((x) > (max)) ? (max) : (x) void minmeanmax( FILE *const fp, const Population &pop, const int num_generations, const GridMapSetInfo *const info ) { #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); initialization\n" ); #endif register int i=0, g=0, b=0; int num_indvs=1, num_genes=1; int last_bin = NUM_BINS - 1; // double value=0., *minimum, *sum, *maximum, *best; double value=0.; double minimum[ 7+MAX_TORS ], sum[ 7+MAX_TORS ], maximum[ 7+MAX_TORS ], best[ 7+MAX_TORS ]; // double *bin_min, *bin_max; double bin_min[ 7+MAX_TORS ], bin_max[ 7+MAX_TORS ]; double best_energy=1e20; // double energy; double bmin=0., bmax=0.; Element temp; int best_individual = 0; double best_gene = 0.; char binchar = ' '; #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); about to set num_indvs and num_genes\n" ); #endif num_indvs = pop.num_individuals(); num_genes = pop[0].genotyp.num_genes(); #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); num_indvs= %d num_genes=%d\n", num_indvs, num_genes); #endif int num[ 7+MAX_TORS ][ NUM_BINS ]; #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); num[ %d ][ %d ] created.\n", 7+MAX_TORS, NUM_BINS); #endif // Initialise arrays for (g=0; g < 7+MAX_TORS; g++) { minimum[ g ] = 0.; sum[ g ] = 0.; maximum[ g ] = 0.; best[ g ] = 0.; } // Set bin maxima and minima // Translation x,y,z components correspond to 0, 1, 2 for (g=0; g < 3; g++) { bin_min[g] = info->lo[g]; bin_max[g] = info->hi[g]; } // Quaternion qx,qy,qz,qw components correspond to 3, 4, 5, 6 for (g=3; g < 7; g++) { bin_min[g] = -1.; bin_max[g] = 1.; } // Torsion angles corresponds to 7 to (7+MAX_TORS - 1) for (g=7; g < 7+MAX_TORS; g++) { bin_min[g] = -PI; bin_max[g] = PI; } #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); bin_min[] and bin_max[] have been set.\n"); #endif // energy = best_energy; // Initialise the number in each bin. for (g=0; g < num_genes; g++) { for (i=0; i < NUM_BINS; i++) { num[g][i] = 0; } } #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); num[][] set to zero.\n"); #endif // Set the initial values for the // minimum, sum, maximum and best arrays. for (g=0; g < num_genes; g++) { #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); g= %d\n", g); #endif temp = pop[0].genotyp.gread(g); //value = temp.real; #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); about to temp.real \n"); #endif #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); temp.real= %lf\n", temp.real); #endif minimum[g] = temp.real; sum[g] = temp.real; maximum[g] = temp.real; best[g] = temp.real; // build up the histogram, accumulating each gene's value in the appropriate bin: b = which_bin( temp.real, bin_min[g], bin_max[g], NUM_BINS ); #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); after which_bin, b= %d\n", b); #endif b = clamp_range( b, 0, last_bin ); #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); after clamp_range, b= %d\n", b); #endif ++num[ g ][ b ]; if (pop[0].value(Normal_Eval) < best_energy) { best_energy = pop[0].value(Normal_Eval); best_individual = 0; } } // For all the individuals, i, in the population, // except the 0-th individual: for (i=1; i < num_indvs; i++) { // For all the genes, g, in the individual, i for (g=0; g < num_genes; g++) { #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); g= %d\n", g); #endif temp = pop[i].genotyp.gread(g); value = temp.real; #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); value= %lf\n", value); #endif if (minimum[g] > value) { minimum[g] = value; } if (maximum[g] < value) { maximum[g] = value; } sum[g] += value; // build up the histogram, accumulating each gene's value in the appropriate bin: b = which_bin( value, bin_min[g], bin_max[g], NUM_BINS ); #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); after which_bin, b= %d\n", b); #endif b = clamp_range( b, 0, last_bin ); #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); after clamp_range, b= %d\n", b); #endif ++num[ g ][ b ]; } // g if (pop[i].value(Normal_Eval) < best_energy) { best_energy = pop[i].value(Normal_Eval); best_individual = i; } } // i fprintf( fp, "\nbest_energy= %5.2lf best_individual= %d\n\n", best_energy, best_individual); // print out the statistics for each gene across the population for (g=0; g < num_genes; g++) { #ifdef DEBUG fprintf( fp, "minmeanmax.cc/minmeanmax(); g= %d\n", g); #endif // best individual's gene best_gene = pop[ best_individual ].genotyp.gread( g ).real; fprintf( fp, "\nnum_generations= %d gene= %2d best_gene= %5.2lf\n\n", num_generations, g, best_gene); // g-th gene in all individuals fprintf( fp, "num_generations= %d gene= %2d minimum= %8.3f mean= %8.3f maximum= %8.3f\n", num_generations, g, minimum[g], sum[g]/num_indvs, maximum[g] ); fflush( fp ); for ( b=0; b < NUM_BINS; b++ ) { bmin = bin_min[g] + b * (bin_max[g] - bin_min[g]) / NUM_BINS; bmax = bin_min[g] + (b+1) * (bin_max[g] - bin_min[g]) / NUM_BINS; if ((bmin < best_gene) && (best_gene < bmax)) { binchar = '*'; } else { binchar = ' '; } fprintf( fp, "gene= %2d bin= %2d binmin= %5.1lf binmax= %5.1lf num= %3d %c|", g, b, bmin, bmax, num[ g ][ b ], binchar ); for ( i=0; i #endif #include #include #include "mkNewState.h" void mkNewState( /* not const */ State *const now, const State *const last, /* ...must be a normalized quaternion! */ /* not const */ State *const change, const Real vt[MAX_TORS][NTRN], const int tlist[MAX_TORS+1][MAX_ATOMS], const int ntor, /* not const */ Real crd[MAX_ATOMS][NTRN], const Real crdpdb[MAX_ATOMS][NTRN], const int natom, ConstReal trnStep, ConstReal qtwStep, ConstReal torStep, const Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], const int N_con[MAX_TORS], const int true_ligand_atoms, const int outlev, FILE *logFile) // Create a new state, based on the current state { register int i; double t; int I_ranCon; Real a, b; /* ** Translation */ now->T.x = last->T.x + (change->T.x = random_pm( trnStep )); now->T.y = last->T.y + (change->T.y = random_pm( trnStep )); now->T.z = last->T.z + (change->T.z = random_pm( trnStep )); /* ** Quaternion angular displacement */ if (qtwStep > APPROX_ZERO) { /* ** This should produce a uniformly distributed quaternion, according to ** Shoemake, Graphics Gems III.6, pp.124-132, "Uniform Random Rotations", ** published by Academic Press, Inc., (1992) */ change->Q = randomQuat(); /* ** Apply random change, to Last Quaternion */ qmultiply( &(now->Q), &(last->Q), &(change->Q) ); // TODO 5/1/2009: should call slerp to scale down by qtwStep,mp+rh } for (i=0; i 0) { if (N_con[i] > 1) { /* If N_con was 2, I_ranCon could be 0 or 1, never 2 * Select a random constraint */ I_ranCon = (int)((double)N_con[i] * local_random()); } else { /* Hobson's choice... */ I_ranCon = 0; } a = F_TorConRange[i][I_ranCon][LOWER]; b = F_TorConRange[i][I_ranCon][UPPER]; t = random_range(a,b); now->tor[i] = WrpModRad(t); change->tor[i] = now->tor[i] - last->tor[i]; } else { t = last->tor[i] + (change->tor[i] = random_pm( torStep )); now->tor[i] = WrpModRad(t); } }/*i*/ cnv_state_to_coords( *now, vt, tlist, ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); } /* EOF */ src/autodock/cnv_state_to_coords.cc0000444000017400001520000000634511737173723016016 0ustar mpmgl/* $Id: cnv_state_to_coords.cc,v 1.13 2012/04/05 01:39:31 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "constants.h" #include "structs.h" #include "cnv_state_to_coords.h" #include "stateLibrary.h" #ifdef LSQFIT #include "rotlsqfit.h" #endif void cnv_state_to_coords( const State& now, const Real vt[MAX_TORS][SPACE], const int tlist[MAX_TORS+1][MAX_ATOMS], const int ntor, const Real crdpdb[MAX_ATOMS][SPACE], /* not const */ Real crd[MAX_ATOMS][SPACE], const int natom, const int true_ligand_atoms, const int outlev, FILE *logFile) { #ifdef DEBUG if (checkState(&now)) { // only if the state is valid can we proceed... #endif // Setting back to the original PDB // coordinates ensures that cumulative // rounding errors do not occur. (void) memcpy( crd, crdpdb, natom * 3 * sizeof(Real)); // memcpy is about 100x faster than these nested for-loops... // for (i = 0; i < natom; i++) for (XYZ = 0; XYZ < SPACE; XYZ++) crd[i][XYZ] = crdpdb[i][XYZ]; // Apply torsions, if any if (ntor > 0) { torsion( now, crd, vt, tlist, ntor ); /* all const except for crd */ } #ifdef LSQFIT // Optionally, least-squares fit the current conformation on the original input conformation static double crdfit[MAX_ATOMS][SPACE]; // double weights[MAX_ATOMS]; // double vector[3]; // double matrix[3][3]; // rotlsqfit(crd, crdpdb, crdfit, weights, natom, matrix, vector) (void) rotlsqfit( crd, crdpdb, crdfit, NULL, natom, NULL, NULL); (void) memcpy( crd, crdfit, natom * 3 * sizeof(Real)); #endif #ifdef DEBUG_QUAT #ifdef DEBUG_QUAT_PRINT pr( logFile, "DEBUG_QUAT: cnv_state_to_coords()\n" ); (void) fflush(logFile); #endif // Make sure the quaternion is suitable for 3D rotation assertQuatOK( now.Q ); #endif // Apply quaternion rigid-body rotation and translation... qtransform( now.T, now.Q, crd, true_ligand_atoms ); // all const except crd #ifdef DEBUG } else { (void)fprintf(logFile,"WARNING: About to convert state to coordinates, but there is a problem with state! (The function 'checkState' failed).\n"); // exit(-1); } // endif checkState #endif } /* EOF */ src/autodock/mkNewState.h0000444000017400001520000000364311737173724013700 0ustar mpmgl/* $Id: mkNewState.h,v 1.10 2012/04/05 01:39:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef MKNEWSTATE #define MKNEWSTATE #include "constants.h" #include "qmultiply.h" #include "cnv_state_to_coords.h" void mkNewState( State *const now, const State *const last, State *const change, /* ** Real qtn[NQTN], ** Real tor[MAX_TORS], ** Real qtnLast[NQTN], ** Real torLast[MAX_TORS], ** Real qtnChange[NQTN], ** Real torChange[MAX_TORS], */ const Real vt[MAX_TORS][NTRN], const int tlist[MAX_TORS+1][MAX_ATOMS], const int ntor, /* not const */ Real crd[MAX_ATOMS][NTRN], const Real crdpdb[MAX_ATOMS][NTRN], const int natom, ConstReal trnStep, ConstReal qtwStep, ConstReal torStep, const Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], const int N_con[MAX_TORS], const int true_ligand_atoms, const int outlev, FILE *logFile); #endif src/autodock/cnv_state_to_coords.h0000444000017400001520000000275111737173723015655 0ustar mpmgl/* $Id: cnv_state_to_coords.h,v 1.10 2012/04/05 01:39:31 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef CNV_STATE_TO_COORDS #define CNV_STATE_TO_COORDS #include "constants.h" #include "torsion.h" #include "qtransform.h" void cnv_state_to_coords( const State& now, const Real vt[MAX_TORS][SPACE], const int tlist[MAX_TORS+1][MAX_ATOMS], const int ntor, const Real crdpdb[MAX_ATOMS][SPACE], /* not const */ Real crd[MAX_ATOMS][SPACE], const int natom, const int true_ligand_atoms, const int outlev, FILE *logFile); #endif src/autodock/mkRandomState.cc0000444000017400001520000000516111201134766014507 0ustar mpmgl/* $Id: mkRandomState.cc,v 1.6 2009/05/08 23:02:14 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "structs.h" #include "mkRandomState.h" State mkRandomState( int ntor, Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], int N_con[MAX_TORS], GridMapSetInfo *info) { State now; register int i; double t; int I_ranCon; double x0, r1, r2, t1, t2; Real a, b; now.ntor = ntor; /* ** Translation */ now.T.x = random_range( info->lo[X], info->hi[X]); now.T.y = random_range( info->lo[Y], info->hi[Y]); now.T.z = random_range( info->lo[Z], info->hi[Z]); /* ** Quaternion angular displacement */ /* ** This should produce a uniformly distributed quaternion, according to ** Shoemake, Graphics Gems III.6, pp.124-132, "Uniform Random Rotations", ** published by Academic Press, Inc., (1992) */ x0 = local_random(); r1 = random_sign * sqrt( 1 - x0 ); t1 = TWOPI * local_random(); now.Q.x = sin( t1 ) * r1; now.Q.y = cos( t1 ) * r1; r2 = random_sign * sqrt( x0 ); t2 = TWOPI * local_random(); now.Q.z = sin( t2 ) * r2; now.Q.w = cos( t2 ) * r2; for (i=0; i 0) { if (N_con[i] > 1) { /* If N_con was 2, I_ranCon could be 0 or 1, never 2 */ /* Select a random constraint */ I_ranCon = (int)((double)N_con[i] * local_random()); } else { /* Hobson's choice... */ I_ranCon = 0; } a = F_TorConRange[i][I_ranCon][LOWER]; b = F_TorConRange[i][I_ranCon][UPPER]; t = random_range(a,b); now.tor[i] = WrpModRad(t); } else { now.tor[i] = random_range( -PI, PI ); } }/*i*/ return( now ); } /* EOF */ src/autodock/coliny.cc0000444000017400001520000002036211562344217013237 0ustar mpmgl/* $Id: coliny.cc,v 1.17 2011/05/10 23:21:51 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ // // coliny.cc // // This file provides the low-level hooks to the Coliny optimizers. // Coliny optimizers can be accessed within AutoDock using the command // line: // // coliny // // If the "help" algname is used, this code prints the list of // solvers that are supported within the current Coliny configuration. // #if USING_COLINY #include "coliny.h" #include #include #include #include using namespace std; using namespace utilib; // // The AutoDock 'objective function' used within Coliny // //WARNING: obsolete- uses axis-angle but thinks it's quaternion // see eval.cc 2011 MP+RH double ADEvalFn(/* not const */ double *const x, const int n); #ifdef COLIN_3_0 // // Global COLIN problem // colin::OptProblem coliny_problem; // // Global Coliny solver // colin::OptSolverHandle* handle = 0; ///coliny::ColinySolver, colin::AppResponse_Utilib>,BasicArray > coliny_solver; //// //// Initialize the "algname" optimizer over the given domain. An initial //// point is generate as the midpoint over the domain. //// void coliny_init(const char *const algname, const char *const domain, const int num_vars) { // // If 'algname' equals "help", then print the list of supported // Coliny solvers and return. // if (strcmp(algname, "help") == 0) { std::vector names; std::vector descriptions; std::vector ndx; colin::get_solver_info(names, descriptions); utilib::order(ndx, names); if (names.size() == 0) ucout << " None" << std::endl; else { ucout << std::endl; for (size_t i = 0; i < names.size(); i++) { ucout << " " << names[ndx[i]] << std::endl; ucout << " " << descriptions[ndx[i]] << std::endl; } } return; } // // If 'domain' equals "help", then return after print the // solver options // if (strcmp(domain, "help") == 0) { handle = colin::OptSolverFactory(algname); if (handle) { handle->solver()->help_parameters(cout); cout << flush; } return; } // // Setup the OptProblem object // coliny_problem.set_application( colin::new_application("",&ADEvalFn) ); coliny_problem->config_real_domain(num_vars); coliny_problem->set_bounds(domain); for (unsigned int i = 6; i < coliny_problem->num_real_vars(); i++) coliny_problem->set_periodic_real_bound(i); // // Initialize the OptSolver object // handle->solver()->set_problem(coliny_problem); // // Read in the OptSolver parameters // ifstream ifstr; char fname[256]; sprintf(fname, "%s.in", algname); ifstr.open(fname); if (ifstr) handle->solver()->read_parameter_values(ifstr); // // Create a default 'initial point' // BasicArray lower, upper; coliny_problem->get_real_bounds(lower, upper); } //// //// Perform minimize using a generic Coliny minimization utility //// //// To turn on "full debugging", set the false flag to true. //// void coliny_minimize(const int seed, const std::vector& initpt, /* not const */ std::vector& finalpt, /* unused */ const int& neval, /* unused */ const int& niters) { coliny_problem->reset(); BasicArray initpt_; #if 1 initpt_ << initpt; #else initpt_.resize(initpt.size()); initpt_[0] = -9.151; initpt_[1] = 16.175; initpt_[2] = 28.005; initpt_[3] = 0.866; initpt_[4] = 0.496; initpt_[5] = 0.071; initpt_[6] = -0.847; initpt_[7] = 2 * 3.1416 * (-74.83 / 360); initpt_[8] = 2 * 3.1416 * (18.36 / 360); initpt_[9] = 2 * 3.1416 * (12.26 / 360); initpt_[10] = 2 * 3.1416 * (169.72 / 360); initpt_[11] = 2 * 3.1416 * (12.54 / 360); initpt_[12] = 2 * 3.1416 * (4.41 / 360); initpt_[13] = 2 * 3.1416 * (5.80 / 360); initpt_[14] = 2 * 3.1416 * (13.62 / 360); initpt_[15] = 2 * 3.1416 * (-0.83 / 360); initpt_[16] = 2 * 3.1416 * (-0.44 / 360); #endif #if 0 // TESTING STUFF cerr << "Bound "; for (unsigned int i = 0; i < coliny_problem.num_real_params(); i++) cerr << coliny_problem.periodic_real_bound(i); cerr << endl; #endif handle->minimize(initpt_, seed, false, false); colin::ContextMngr().lexical_cast(handle->solver()->best().point,finalpt); } #else // // Global COLIN problem // colin::OptProblem, colin::AppResponse_Utilib > coliny_problem; // // Global Coliny solver // coliny::ColinySolver, colin::AppResponse_Utilib > , BasicArray > coliny_solver; //// //// Initialize the "algname" optimizer over the given domain. An initial //// point is generate as the midpoint over the domain. //// void coliny_init(char* algname, char* domain, int) { // // If 'algname' equals "help", then return after calling // ColinySolver::initialize // if (strcmp(algname, "help") == 0) { coliny_solver.initialize(algname); return; } // // If 'domain' equals "help", then return after print the // solver options // if (strcmp(domain, "help") == 0) { coliny_solver.initialize(algname); coliny_solver.help_parameters(cout); cout << flush; return; } // // Setup the OptProblem object // colin::OptSetup(coliny_problem, &ADEvalFn, domain); for (unsigned int i = 6; i < coliny_problem.num_real_params(); i++) coliny_problem.set_periodic_real_bound(i); // // Initialize the OptSolver object // coliny_solver.initialize(algname); // // Read in the OptSolver parameters // ifstream ifstr; char fname[256]; sprintf(fname, "%s.in", algname); ifstr.open(fname); if (ifstr) coliny_solver.read_parameter_values(ifstr); // // Create a default 'initial point' // BasicArray lower, upper; coliny_problem.get_real_bounds(lower, upper); } //// //// Perform minimize using a generic Coliny minimization utility //// //// To turn on "full debugging", set the false flag to true. //// void coliny_minimize(const int seed, const std::vector& initpt, /* not const */ std::vector& finalpt, /* unused */ const int& neval, /* unused */ const int& niters) { coliny_problem.reset_neval(); BasicArray initpt_; #if 1 initpt_ << initpt; #else initpt_.resize(initpt.size()); initpt_[0] = -9.151; initpt_[1] = 16.175; initpt_[2] = 28.005; initpt_[3] = 0.866; initpt_[4] = 0.496; initpt_[5] = 0.071; initpt_[6] = -0.847; initpt_[7] = 2 * 3.1416 * (-74.83 / 360); initpt_[8] = 2 * 3.1416 * (18.36 / 360); initpt_[9] = 2 * 3.1416 * (12.26 / 360); initpt_[10] = 2 * 3.1416 * (169.72 / 360); initpt_[11] = 2 * 3.1416 * (12.54 / 360); initpt_[12] = 2 * 3.1416 * (4.41 / 360); initpt_[13] = 2 * 3.1416 * (5.80 / 360); initpt_[14] = 2 * 3.1416 * (13.62 / 360); initpt_[15] = 2 * 3.1416 * (-0.83 / 360); initpt_[16] = 2 * 3.1416 * (-0.44 / 360); #endif BasicArray finalpt_; #if 0 // TESTING STUFF cerr << "Bound "; for (unsigned int i = 0; i < coliny_problem.num_real_params(); i++) cerr << coliny_problem.periodic_real_bound(i); cerr << endl; #endif colin::real best_value; coliny_solver.minimize(coliny_problem, initpt_, seed, false, false, finalpt_, best_value); finalpt << finalpt_; } #endif #endif src/autodock/print_rem.cc0000444000017400001520000000300011451462773013734 0ustar mpmgl/* $Id: print_rem.cc,v 1.7 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "print_rem.h" void print_rem( FILE *const outFile, const int Rank, const int NumMem, const int Run, ConstReal ref_rms) { fprintf( outFile, "MODEL %4d\n", Run ); fprintf( outFile, "USER Run = %d\n", Run ); fprintf( outFile, "USER Cluster Rank = %d\n", Rank ); fprintf( outFile, "USER Number of conformations in this cluster = %d\n", NumMem ); fprintf( outFile, "USER \n"); fprintf( outFile, "USER RMSD from reference structure = %.3f A\n", ref_rms ); fprintf( outFile, "USER \n"); } /* EOF */ src/autodock/coliny.h0000444000017400001520000000273511435600463013102 0ustar mpmgl/* $Id: coliny.h,v 1.7 2010/08/27 00:05:07 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ // // coliny.h // // Interface to Coliny optimizers // #ifndef __coliny_h #define __coliny_h #if defined(USING_COLINY) #include // // Initialize the 'algname' coliny optimizer over 'domain' // void coliny_init(const char *const algname, const char *const domain, const int num_vars); // // Perform minimization with a given seed and initial point. Return // summary statistics // void coliny_minimize(const int seed, const std::vector& initpt, /* not const */ std::vector& finalpt, /* unused */ const int& neval, /* unused */ const int& niters); #endif #endif src/autodock/print_rem.h0000444000017400001520000000216211451462773013606 0ustar mpmgl/* $Id: print_rem.h,v 1.7 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef PRINT_REM #define PRINT_REM #include "typedefs.h" void print_rem( FILE *const outFile, const int Rank, const int NumMem, const int Run, ConstReal ref_rms); #endif src/autodock/com.cc0000444000017400001520000003271611776656251012541 0ustar mpmgl/* $Id: com.cc,v 1.7 2012/07/09 22:35:21 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "ranlib.h" #include "structs.h" #include "stop.h" /* this software can be configured to provide multiple concurrent random number generators (e.g., 32), however, AutoDock uses only one at present. This number must also be defined in ranlib.cc M Pique 2012-07 */ #define NUMG 1 void advnst(const FourByteLong k) /* ********************************************************************** void advnst(const FourByteLong k) ADV-a-N-ce ST-ate Advances the state of the current generator by 2^K values and resets the initial seed to that value. This is a transcription from Pascal to Fortran of routine Advance_State from the paper L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package with Splitting Facilities." ACM Transactions on Mathematical Software, 17:98-111 (1991) Arguments k -> The generator is advanced by2^K values ********************************************************************** */ { extern void gsrgs(const FourByteLong getset,FourByteLong *const qvalue); extern void gscgn(FourByteLong getset,FourByteLong *g); extern FourByteLong Xm1,Xm2,Xa1,Xa2,Xcg1[],Xcg2[]; static FourByteLong g,i,ib1,ib2; static FourByteLong qrgnin; /* Abort unless random number generator initialized */ gsrgs(0L,&qrgnin); if(qrgnin) goto S10; stop(" ADVNST called before random generator initialized - ABORT"); S10: gscgn(0L,&g); ib1 = Xa1; ib2 = Xa2; for (i=1; i<=k; i++) { ib1 = mltmod(ib1,ib1,Xm1); ib2 = mltmod(ib2,ib2,Xm2); } setsd(mltmod(ib1,*(Xcg1+g-1),Xm1),mltmod(ib2,*(Xcg2+g-1),Xm2)); /* NOW, IB1 = A1**K AND IB2 = A2**K */ } void getsd(FourByteLong *const iseed1,FourByteLong *const iseed2) /* ********************************************************************** void getsd(FourByteLong *iseed1,FourByteLong *iseed2) GET SeeD Returns the value of two integer seeds of the current generator This is a transcription from Pascal to Fortran of routine Get_State from the paper L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package with Splitting Facilities." ACM Transactions on Mathematical Software, 17:98-111 (1991) Arguments iseed1 <- First integer seed of generator G iseed2 <- Second integer seed of generator G ********************************************************************** */ { extern void gsrgs(const FourByteLong getset,FourByteLong *const qvalue); extern void gscgn(FourByteLong getset,FourByteLong *g); extern FourByteLong Xcg1[],Xcg2[]; static FourByteLong g; static FourByteLong qrgnin; /* Abort unless random number generator initialized */ gsrgs(0L,&qrgnin); if(qrgnin) goto S10; stop(" GETSD called before random number generator initialized -- abort!"); S10: gscgn(0L,&g); *iseed1 = *(Xcg1+g-1); *iseed2 = *(Xcg2+g-1); } FourByteLong ignlgi(void) /* ********************************************************************** FourByteLong ignlgi(void) GeNerate LarGe Integer Returns a random integer following a uniform distribution over (1, 2147483562) using the current generator. This is a transcription from Pascal to Fortran of routine Random from the paper L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package with Splitting Facilities." ACM Transactions on Mathematical Software, 17:98-111 (1991) ********************************************************************** */ { extern void gsrgs(const FourByteLong getset,FourByteLong *const qvalue); extern void gssst(const FourByteLong getset,FourByteLong *const qset); extern void gscgn(const FourByteLong getset,FourByteLong *const g); extern void inrgcm(void); extern FourByteLong Xm1,Xm2,Xa1,Xa2,Xcg1[],Xcg2[]; extern FourByteLong Xqanti[]; static FourByteLong ignlgi,curntg,k,s1,s2,z; static FourByteLong qqssd,qrgnin; /* IF THE RANDOM NUMBER PACKAGE HAS NOT BEEN INITIALIZED YET, DO SO. IT CAN BE INITIALIZED IN ONE OF TWO WAYS : 1) THE FIRST CALL TO THIS ROUTINE 2) A CALL TO SETALL. */ gsrgs(0L,&qrgnin); if(!qrgnin) inrgcm(); gssst(0,&qqssd); if(!qqssd) setall(1234567890L,123456789L); /* Get Current Generator */ gscgn(0L,&curntg); s1 = *(Xcg1+curntg-1); s2 = *(Xcg2+curntg-1); k = s1/53668L; s1 = Xa1*(s1-k*53668L)-k*12211; if(s1 < 0) s1 += Xm1; k = s2/52774L; s2 = Xa2*(s2-k*52774L)-k*3791; if(s2 < 0) s2 += Xm2; *(Xcg1+curntg-1) = s1; *(Xcg2+curntg-1) = s2; z = s1-s2; if(z < 1) z += (Xm1-1); if(*(Xqanti+curntg-1)) z = Xm1-z; ignlgi = z; return ignlgi; } void initgn(const FourByteLong isdtyp) /* ********************************************************************** void initgn(FourByteLong isdtyp) INIT-ialize current G-e-N-erator Reinitializes the state of the current generator This is a transcription from Pascal to Fortran of routine Init_Generator from the paper L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package with Splitting Facilities." ACM Transactions on Mathematical Software, 17:98-111 (1991) Arguments isdtyp -> The state to which the generator is to be set isdtyp = -1 => sets the seeds to their initial value isdtyp = 0 => sets the seeds to the first value of the current block isdtyp = 1 => sets the seeds to the first value of the next block ********************************************************************** */ { extern void gsrgs(const FourByteLong getset,FourByteLong *const qvalue); extern void gscgn(FourByteLong getset,FourByteLong *g); extern FourByteLong Xm1,Xm2,Xa1w,Xa2w,Xig1[],Xig2[],Xlg1[],Xlg2[],Xcg1[],Xcg2[]; static FourByteLong g; static FourByteLong qrgnin; /* Abort unless random number generator initialized */ gsrgs(0L,&qrgnin); if(qrgnin) goto S10; stop( " INITGN called before random number generator initialized -- abort!"); S10: gscgn(0L,&g); if(-1 != isdtyp) goto S20; *(Xlg1+g-1) = *(Xig1+g-1); *(Xlg2+g-1) = *(Xig2+g-1); goto S50; S20: if(0 != isdtyp) goto S30; goto S50; S30: /* do nothing */ if(1 != isdtyp) goto S40; *(Xlg1+g-1) = mltmod(Xa1w,*(Xlg1+g-1),Xm1); *(Xlg2+g-1) = mltmod(Xa2w,*(Xlg2+g-1),Xm2); goto S50; S40: stop("isdtyp not in range in INITGN"); S50: *(Xcg1+g-1) = *(Xlg1+g-1); *(Xcg2+g-1) = *(Xlg2+g-1); } void inrgcm(void) /* ********************************************************************** void inrgcm(void) INitialize Random number Generator CoMmon Function Initializes common area for random number generator. This saves the nuisance of a BLOCK DATA routine and the difficulty of assuring that the routine is loaded with the other routines. ********************************************************************** */ { extern void gsrgs(const FourByteLong getset,FourByteLong *const qvalue); extern FourByteLong Xm1,Xm2,Xa1,Xa2,Xa1w,Xa2w,Xa1vw,Xa2vw; extern FourByteLong Xqanti[]; static FourByteLong T1; static FourByteLong i; /* V=20; W=30; A1W = MOD(A1**(2**W),M1) A2W = MOD(A2**(2**W),M2) A1VW = MOD(A1**(2**(V+W)),M1) A2VW = MOD(A2**(2**(V+W)),M2) If V or W is changed A1W, A2W, A1VW, and A2VW need to be recomputed. An efficient way to precompute a**(2*j) MOD m is to start with a and square it j times modulo m using the function MLTMOD. */ Xm1 = 2147483563L; Xm2 = 2147483399L; Xa1 = 40014L; Xa2 = 40692L; Xa1w = 1033780774L; Xa2w = 1494757890L; Xa1vw = 2082007225L; Xa2vw = 784306273L; for (i=0; i First of two integer seeds iseed2 -> Second of two integer seeds ********************************************************************** */ { extern void gsrgs(const FourByteLong getset,FourByteLong *const qvalue); extern void gssst(const FourByteLong getset,FourByteLong *const qset); extern void gscgn(const FourByteLong getset,FourByteLong *const g); extern FourByteLong Xm1,Xm2,Xa1vw,Xa2vw,Xig1[],Xig2[]; static FourByteLong T1; static FourByteLong g,ocgn; static FourByteLong qrgnin; T1 = 1; /* TELL IGNLGI, THE ACTUAL NUMBER GENERATOR, THAT THIS ROUTINE HAS BEEN CALLED. */ gssst(1,&T1); gscgn(0L,&ocgn); /* Initialize Common Block if Necessary */ gsrgs(0L,&qrgnin); if(!qrgnin) inrgcm(); *Xig1 = iseed1; *Xig2 = iseed2; initgn(-1L); for (g=2; g<=NUMG; g++) { *(Xig1+g-1) = mltmod(Xa1vw,*(Xig1+g-2),Xm1); *(Xig2+g-1) = mltmod(Xa2vw,*(Xig2+g-2),Xm2); gscgn(1L,&g); initgn(-1L); } gscgn(1L,&ocgn); } void setant(const FourByteLong qvalue) /* ********************************************************************** void setant(FourByteLong qvalue) SET ANTithetic Sets whether the current generator produces antithetic values. If X is the value normally returned from a uniform [0,1] random number generator then 1 - X is the antithetic value. If X is the value normally returned from a uniform [0,N] random number generator then N - 1 - X is the antithetic value. All generators are initialized to NOT generate antithetic values. This is a transcription from Pascal to Fortran of routine Set_Antithetic from the paper L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package with Splitting Facilities." ACM Transactions on Mathematical Software, 17:98-111 (1991) Arguments qvalue -> nonzero if generator G is to generating antithetic values, otherwise zero ********************************************************************** */ { extern void gsrgs(const FourByteLong getset,FourByteLong *const qvalue); extern void gscgn(FourByteLong getset,FourByteLong *g); extern FourByteLong Xqanti[]; static FourByteLong g; static FourByteLong qrgnin; /* Abort unless random number generator initialized */ gsrgs(0L,&qrgnin); if(qrgnin) goto S10; stop( " SETANT called before random number generator initialized -- abort!"); S10: gscgn(0L,&g); Xqanti[g-1] = qvalue; } void setsd(const FourByteLong iseed1,const FourByteLong iseed2) /* ********************************************************************** void setsd(FourByteLong iseed1,FourByteLong iseed2) SET S-ee-D of current generator Resets the initial seed of the current generator to ISEED1 and ISEED2. The seeds of the other generators remain unchanged. This is a transcription from Pascal to Fortran of routine Set_Seed from the paper L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package with Splitting Facilities." ACM Transactions on Mathematical Software, 17:98-111 (1991) Arguments iseed1 -> First integer seed iseed2 -> Second integer seed ********************************************************************** */ { extern void gsrgs(const FourByteLong getset,FourByteLong *const qvalue); extern void gscgn(FourByteLong getset,FourByteLong *g); extern FourByteLong Xig1[],Xig2[]; static FourByteLong g; static FourByteLong qrgnin; /* Abort unless random number generator initialized */ gsrgs(0L,&qrgnin); if(qrgnin) goto S10; stop( " SETSD called before random number generator initialized -- abort!"); S10: gscgn(0L,&g); *(Xig1+g-1) = iseed1; *(Xig2+g-1) = iseed2; initgn(-1L); } FourByteLong Xm1,Xm2,Xa1,Xa2,Xcg1[32],Xcg2[32],Xa1w,Xa2w,Xig1[32],Xig2[32],Xlg1[32], Xlg2[32],Xa1vw,Xa2vw; FourByteLong Xqanti[32]; src/autodock/mkRandomState.h0000444000017400001520000000217311201134766014351 0ustar mpmgl/* $Id: mkRandomState.h,v 1.6 2009/05/08 23:02:14 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef MKRANDOMSTATE #define MKRANDOMSTATE #include "constants.h" State mkRandomState( int ntor, Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], int N_con[MAX_TORS], GridMapSetInfo *info); #endif src/autodock/config_acro0000444000017400001520000000116110365170470013621 0ustar mpmgl#!/usr/bin/perl # # Create a makefile that uses acro # system("cp ../acro/test/config.* test"); open (MAKEFILE, "Makefile") || die "ERROR: cannot open file \"Makefile\"!\n"; open (OUTFILE, ">Makefile-acro") || die "ERROR: cannot open file \"Makefile-acro\"!\n"; while () { # # Uncomment out the LINUX configuration # if (/^### ACRO/) { $tmp = $_; $tmp =~ s/^### (.*)/$1/; print OUTFILE $tmp; next; } # # Simple ignore the blank lines # if (/^ACRO/) { next; } # # Print all other lines # print OUTFILE $_; } src/autodock/mkTorTree.cc0000444000017400001520000004267511775403212013666 0ustar mpmgl/* $Id: mkTorTree.cc,v 1.24 2012/07/05 21:26:34 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include "mkTorTree.h" #include "PDBQT_tokens.h" extern char *programname; void mkTorTree( const int atomnumber[ MAX_RECORDS ], const char Rec_line[ MAX_RECORDS ][ LINE_LEN ], const int nrecord, /* not const */ int tlist[ MAX_TORS+1][ MAX_ATOMS ], /* not const */ int *const P_ntor, /* not const */ int *const P_ntor_ligand, const char *const smFileName, const char pdbaname[ MAX_ATOMS ][ 5 ], /* not const */ Boole *const P_B_constrain, /* not const */ int *const P_atomC1, /* not const */ int *const P_atomC2, /* not const */ Real *const P_sqlower, /* not const */ Real *const P_squpper, /* not const */ int *const P_ntorsdof, /* not const */ int ignore_inter[MAX_ATOMS], int true_ligand_atoms, int outlev, FILE *logFile) { int atomlast = 0; int ii = 0; int itor = 0; int keyword_id = -1; int nbranches = 0; int ntor=0; int tlistsort[ MAX_TORS+1][ MAX_ATOMS ]; int found_new_res = 0; int nres = 0; int natoms_in_res = 0; int natoms = 0; int nrestor=0; int found_first_res=0; register int i = 0; register int j = 0; register int k = 0; char rec5[ 5 ]; Real lower = 0.; Real temp = 0.; Real upper = 0.01; #ifdef DEBUG int oo = 0; char C = 'A'; #endif /* DEBUG */ /* ntor = *P_ntor; */ /* TorsionTree torstree; */ for (i = 0; i < MAX_TORS; i++ ) { for (j = 0; j < MAX_ATOMS; j++ ) { tlistsort[ i ][ j ] = 0; } } i = 0; j = 0; /* ________________________________________________________________ | Work out the torsion angle tree. | |________________________________________________________________| | tlist contains information on torsion angles: | | | | tlist[ i ][ ATM1 ] = | atom numbers defining torsion| | tlist[ i ][ ATM2 ] | | | tlist[ i ][ NUM_ATM_MOVED ] = number of atoms to be rotated | | tlist[ i ][ 3 ] and on = atom IDs to be rotated. | | | | tlist[ ntor ][ ] holds atom identifiers of true ligand root | |________________________________________________________________| | NOTE: code does not explicitly check for keyword 'ROOT'. | |________________________________________________________________| */ #ifdef DEBUG pr( logFile, "\n\n" ); pr( logFile, " |Atoms|Total\n" ); pr( logFile, " | 1| 2|Moved\n" ); pr( logFile, " Atom |__|__|__|\n" ); pr( logFile, "i # rec5 C atomlast nbranches j ntor tlist[ ] [ 0| 1| 2| 3 4 5 6 7 8 9 10 11 12 13 14 15 ]\n" ); pr( logFile, "__ __ ____ _ ________ _________ __ ____ _____________________________________________________________\n" ); #endif /* DEBUG */ for (i = 0; i < nrecord; i++) { if ( (keyword_id = parse_PDBQT_line( Rec_line[ i ] )) == -1) { pr( logFile, "%s: Unrecognized keyword found while parsing PDBQT file, line:\n|%s|\n", programname, Rec_line[ i ] ); continue; } #ifdef DEBUG pr( logFile, "PDBQT-Line %d: %s", i+1, Rec_line[i] ); #endif /* DEBUG */ switch( keyword_id ) { /*____________________________________________________________*/ case PDBQ_REMARK: if(outlev>=LOGFORADT) pr( logFile, "%s", Rec_line[ i ] ); break; /*____________________________________________________________*/ case PDBQ_NULL: break; /*____________________________________________________________*/ case PDBQ_ATOM: case PDBQ_HETATM: /* This is an ATOM or HETATM. */ atomlast = atomnumber[ i ]; if (found_new_res) { /* We are in a residue. */ if (natoms_in_res < 2) { /* flag the first two atoms in each new * residue to prevent them being * included in the intermolecular * energy calculation. */ ignore_inter[natoms] = 1; } /* Keep counting the number of atoms in the residue. */ natoms_in_res++; } else { /* We are not in a residue. * * "found_new_res" can only be reset to FALSE * if we encounter an "END_RES" record. * By default, found_new_res is set to FALSE. */ /* reset the atom counter */ natoms_in_res = 0; } /* Increment atom counter for all atoms in PDBQT file */ natoms++; #ifdef DEBUG C = 'A'; PrintDebugTors; PrintDebugTors2; pr( logFile, "]\n" ); #endif /* DEBUG */ break; /*____________________________________________________________*/ case PDBQ_BRANCH: if (ntor >= MAX_TORS) { char error_message[ LINE_LEN ]; prStr( error_message, "ERROR: Too many torsions have been found (i.e. %d); maximum allowed is %d.\n Either: change the \"#define MAX_TORS\" line in constants.h\n Or: edit \"%s\" to reduce the number of torsions defined.", (ntor+1), MAX_TORS, smFileName ); stop( error_message ); } if (found_first_res) { sscanf(Rec_line[ i ],"%*s %d %*d", &nrestor ); tlist[ ntor ][ ATM1 ]= nrestor + true_ligand_atoms; } else { sscanf(Rec_line[ i ],"%*s %d %*d", &tlist[ ntor ][ ATM1 ] ); } tlist[ ntor ][ ATM2 ] = atomnumber[ i+1 ]; --tlist[ ntor ][ ATM1 ]; if ( tlist[ ntor ][ ATM2 ] == tlist[ ntor ][ ATM1 ]) { char error_message[ LINE_LEN ]; prStr( error_message, "ERROR: line %d:\n%s\nThe two atoms defining torsion %d are the same!", (i+1), Rec_line[ i ], (ntor+1) ); stop( error_message ); } /* endif */ nbranches = 0; #ifdef DEBUG C = 'B'; PrintDebugTors; PrintDebugTors2; pr( logFile, "]\n" ); #endif /* DEBUG */ for ( j = (i+2); j < nrecord; j++) { for ( ii = 0; ii < 4; ii++ ) { rec5[ii] = (char)tolower( (int)Rec_line[ j ][ ii ] ); } rec5[4] = '\0'; #ifdef DEBUG C = 'b'; PrintDebugTors; PrintDebugTors2; pr( logFile, "]\n" ); #endif /* DEBUG */ if (equal(rec5,"endb", 4) && (nbranches == 0)) break; if (equal(rec5,"endb", 4) && (nbranches != 0)) --nbranches; if (equal(rec5,"bran", 4)) ++nbranches; if (equal(rec5,"atom", 4) || equal(rec5,"heta", 4)) { tlist[ ntor ][ tlist[ ntor ][ NUM_ATM_MOVED ] + 3 ] = atomnumber[ j ]; ++tlist[ ntor ][ NUM_ATM_MOVED ]; } /* endif */ } /* j */ ++ntor; #ifdef DEBUG PrintDebugTors; PrintDebugTors2; pr( logFile, "]\n" ); #endif /* DEBUG */ break; /*____________________________________________________________*/ case PDBQ_TORS: tlist[ ntor ][ ATM2 ] = atomnumber[ i+1 ]; tlist[ ntor ][ ATM1 ] = atomlast; if ( tlist[ ntor ][ ATM2 ] == tlist[ ntor ][ ATM1 ]) { char error_message[ LINE_LEN ]; prStr( error_message, "ERROR: line %d:\n%s\nThe two atoms defining torsion %d are the same!", (i+1), Rec_line[ i ], (ntor+1) ); stop( error_message ); } nbranches = 0; #ifdef DEBUG C = 'T'; PrintDebugTors; PrintDebugTors2; pr( logFile, "]\n" ); #endif /* DEBUG */ for ( j = (i+2); j < nrecord; j++) { for (ii = 0; ii < 4; ii++) { rec5[ ii ] = (char)tolower( (int)Rec_line[ j ][ ii ] ); } #ifdef DEBUG C = 't'; PrintDebugTors; PrintDebugTors2; pr( logFile, "]\n" ); #endif /* DEBUG */ if (equal(rec5,"endb", 4) && (nbranches == 0)) break; if (equal(rec5,"endb", 4) && (nbranches != 0)) --nbranches; if (equal(rec5,"bran", 4)) ++nbranches; if (equal(rec5,"atom", 4) || equal(rec5,"heta", 4)) { tlist[ ntor ][ tlist[ ntor ][ NUM_ATM_MOVED ] + 3 ] = atomnumber[ j ]; ++tlist[ ntor ][ NUM_ATM_MOVED ]; } /* endif */ #ifdef DEBUG PrintDebugTors; PrintDebugTors2; pr( logFile, "]\n" ); #endif /* DEBUG */ } /* j */ ++ntor; #ifdef DEBUG C = 't'; PrintDebugTors; PrintDebugTors2; pr( logFile, "]\n" ); #endif /* DEBUG */ break; /*____________________________________________________________*/ case PDBQ_CONSTRAINT: sscanf(Rec_line[ i ],"%*s %d %d " FDFMT2, P_atomC1, P_atomC2, &lower, &upper); *P_B_constrain = TRUE; upper = fabs( (double)upper ); lower = fabs( (double)lower ); if(outlev>=LOGLIGREAD) pr( logFile, "Constrain the distance between atom %d and atom %d to be within %.3f and %.3f Angstroms.\n\n", *P_atomC1, *P_atomC2, lower, upper); if (lower > upper) { pr( logFile, "WARNING! The lower distance constraint bound was larger than the upper bound. I will switch these around.\n"); temp = upper; upper = lower; lower = temp; } else if (lower == upper) { pr( logFile, "WARNING! The lower distance constraint bound is the same as the upper bound.\n"); upper += 0.01; } *P_sqlower = lower * lower; *P_squpper = upper * upper; break; /*____________________________________________________________*/ case PDBQ_BEGIN_RES: found_new_res = 1; // if this is the first BEGIN_RES tag, then set the number of torsions in the ligand if (found_first_res == 0) { *P_ntor_ligand = ntor; } found_first_res++; natoms_in_res = 0; /* reset number of atoms in this residue */ break; /*____________________________________________________________*/ case PDBQ_END_RES: found_new_res = 0; nres++; if(outlev>=LOGLIGREAD) pr(logFile, "Residue number %d has %d moving atoms.\n\n", nres, natoms_in_res-2); break; /*____________________________________________________________*/ case PDBQ_TORSDOF: sscanf(Rec_line[i], "%*s %d", P_ntorsdof); if(outlev>=LOGLIGREAD) pr( logFile, "\nTORSDOF record detected: number of torsional degress of freedom has been set to %d.\n", *P_ntorsdof ); break; /*____________________________________________________________*/ default: break; /*____________________________________________________________*/ } /* switch -- finished parsing this line of PDBQT file*/ } /* i --- do next record in PDBQT file... */ /* \ Sort Torsion list on number of atoms moved, \______________________________________________________________ */ // Checked for above, as well as in readPDBQT, but this is extra insurance if (ntor > MAX_TORS) { char error_message[ LINE_LEN ]; prStr( error_message, "ERROR: Too many torsions have been found (i.e. %d); maximum allowed is %d.\n Either: change the \"#define MAX_TORS\" line in constants.h\n Or: edit \"%s\" to reduce the number of torsions defined.", (ntor+1), MAX_TORS, smFileName ); stop( error_message ); } else { *P_ntor = ntor; } //if there are no flexible residues, still need to set P_ntor_ligand if (found_first_res == 0) { *P_ntor_ligand = ntor; } #define check_atomnumber_ok( a ) (((a) >= 0) && ((a) < natoms)) Boole B_atom_number_OK = TRUE; for (itor=0; itor 0 ) { pr( logFile, "\n\nNumber of Rotatable Bonds in Small Molecule =\t%d torsions\n", ntor); if(outlev>=LOGLIGREAD) { pr( logFile, "\n\nTORSION TREE\n____________\n\nSorted in order of increasing number of atoms moved:\n\n" ); pr( logFile, "Torsion #\n" ); pr( logFile, " # Atom1--Atom2 Moved List of Atoms Moved\n" ); pr( logFile, "___ ____________ _____ ________________________________________________________\n"); for ( j=0; j=LOGBASIC) pr( logFile, "\n*** No Rotatable Bonds detected in Small Molecule. ***\n\n" ); } } /* EOF */ src/autodock/configure-universalDarwin0000777000017400001520000000346112042074500016511 0ustar mpmgl#! /bin/bash # $Id: configure-universalDarwin,v 1.4 2012/10/24 23:26:56 mp Exp $ # run configure (or ../configure) for universalDarwinNN # NN=8 Mac OS X 10.4 Tiger # NN=9 Mac OS X 10.5 Leopard # NN=10 Mac OS X 10.6 Snow Leopard # NN=11 Mac OS X 10.7 Lion # NN=12 OS X 10.8 Mountain Lion osrev=$(uname -r) # example 9.8.0 is Darwin 9.8 or Mac OS 10.9.8 ver=${osrev%%.*} # example 9 is Darwin 9 if [ -x configure ]; then config=configure elif [ -x ../configure ]; then config=../configure else echo $0 cannot find configure script exit 1 fi # note that 10,11,12,... are Intel only case $ver in *8) # Tiger (Intel/PPC; only 32-bit is supported here) archlist="-arch i386 -arch ppc" sdkver=4u ;; *9) # Leopard (Intel/PPC; 32/64-bit) archlist="-arch i386 -arch x86_64 -arch ppc -arch ppc64" sdkver=5 ;; *10) # Snow Leopard (Intel 32/64-bit) archlist="-arch i386 -arch x86_64" sdkver=6 ;; *11) # Lion (Intel 32/64-bit) archlist="-arch i386 -arch x86_64" sdkver=7 sdkver=0 # hack for TSRI since our only 10.7 machine has no SDK dir ;; *12) # Mountain Lion (Intel 32/64-bit) archlist="-arch i386 -arch x86_64" sdkver=0 # hack for TSRI since our only 10.8 machine has no SDK dir ;; *) echo $0 unrecogized Darwin version $ver \( osrev = $osrev \) exit 1 ;; esac configopts="--disable-dependency-tracking" if [ $sdkver != 0 ]; then rootdir=/Developer/SDKs/MacOSX10.$sdkver.sdk isysroot="-isysroot $rootdir" else rootdir=/usr isysroot="" fi if [ ! -d $rootdir ]; then echo Cannot find developer tool directory $rootdir echo "Please download \"Developer Tools\" from apple.com." exit 1 fi echo running env CXXFLAGS="-O3 $isysroot $archlist" \ LDFLAGS="$archlist" \ $config $configopts env CXXFLAGS="-O3 $isysroot $archlist" \ LDFLAGS="$archlist" \ $config $configopts src/autodock/conformation_sampler.cc0000444000017400001520000004643411737173723016201 0ustar mpmgl/* $Id$ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include "conformation_sampler.h" #include "hybrids.h" #include "ranlib.h" #include "rep_constants.h" #include //#define VERBOSE #define AVOGADRO 6.022e23f #define RK_CONSTANT 0.0019872065 // constant in entropy calculation #define TEMP 298 // temperature in entropy calculation #define RT_CONSTANT 0.592 #define ANGSTROMS_TO_LITERS 1.0e-27f // (1 Angstrom^3 = 10^-27 liters) #define Vconf 1.0 #define RMSD_SYMMETRY TRUE #define RMSD_UNIQUE_PAIR TRUE #define RMSD_HEAVY_ATOMS_ONLY FALSE #define TRAN_STEP 0.03 // size of translation steps (x,y,z) #define ROT_ANG_STEP 0.025 // size of step for rotation angle #define TOR_ANG_STEP 0.03 // size of step for torsion angles #define RHO 0.5 // parameter for random sampling #define DEFAULT_RANDOM_SAMPLES 10000 #define DEFAULT_INCREMENTAL_STEPS 5 // note that this is steps up and down, i.e. // X +/- 3 #define ICO_X 0.525731112119133606 #define ICO_Y 0.850650808352039932 extern class Eval evaluate; Real (*vt)[SPACE], (*crdpdb)[SPACE]; int (*tlist)[MAX_ATOMS]; Real *lig_center; int natom; int *type; GridMapSetInfo *info; int h_index; Real crd[MAX_ATOMS][SPACE]; Real ref_crd[MAX_ATOMS][SPACE]; const Real vertices[12][3] = {{-ICO_X, 0., ICO_Y}, {ICO_X, 0., ICO_Y}, {-ICO_X, 0., -ICO_Y}, {ICO_X, 0., -ICO_Y}, {0., ICO_Y, ICO_X}, {0., ICO_Y, -ICO_X}, {0., -ICO_Y, ICO_X}, {0., -ICO_Y, -ICO_X}, {ICO_Y, ICO_X, 0.}, {-ICO_Y, ICO_X, 0.}, {ICO_Y, -ICO_X, 0.}, {-ICO_Y, -ICO_X, 0.}}; ConformationSampler::ConformationSampler(const State& init_state, int true_ligand_atoms, int outlev, FILE *logFile) { base_state = init_state; base_ind = set_ind(info, init_state); base_point = base_ind.phenotyp; base_energy = base_point.evaluate(Normal_Eval); cnv_state_to_coords(init_state, vt, tlist, init_state.ntor, crdpdb, base_crd, natom, true_ligand_atoms, outlev, logFile); dimensionality = BASE_DIMENSIONS + init_state.ntor; evals = 0; favorable_evals = 0; total_energy = 0.0; total_favorable_energy = 0.0; min_energy = base_energy; min_energy_rmsd = 0.0; Boltzmann_sum = Boltzmann_diff_sum = 0.0; // set up the temp variables probe_state = base_state; probe_ind = base_ind; probe_point = base_point; // store axis/angle representation in an array // read the rep Quat base_q = probe_point.readQuat(); // initialize bounds for (int i=0; i < 3; i++) { max_values[i] = min_values[i] = base_point.gread(i).real; max_values[i+3] = min_values[i+3] = 0.0; // Eulerian angles set to 0 } // reset bins for (int i=0; i < NUM_BINS; i++) { bin_total_energy[i] = 0.0; bin_total_favorable_energy[i] = 0.0; bin_count[i] = 0; bin_count_favorable[i] = 0; bin_min_energy[i] = 0.0; bin_max_energy[i] = base_energy; bin_Boltzmann_sum[i] = 0.0; } } void ConformationSampler::random_sample(int true_ligand_atoms, int outlev, FILE *logFile) { random_sample(1, true_ligand_atoms, outlev, logFile); } void ConformationSampler::random_sample(const int num_samples, int true_ligand_atoms, int outlev, FILE *logFile) { Real multiplier; for (int sample=0; sample < num_samples; sample++) { probe_point = base_point; //multiplier = ranf(); multiplier = genunf(0.0, 1.25); // perturb translation and torsion angles randomly for (unsigned int i=0; i < (unsigned int) dimensionality; i++) { if (is_rotation_index(i)) continue; probe_point.write(probe_point.gread(i).real + gennor(0.0, multiplier*RHO) , i); //probe_point.write(probe_point.gread(i).real + genunf(-1.0 * RHO, RHO) , i); } Real random_axis_angle[4]; Real new_axis_angle[4]; const double angle = gennor(0.0, PI/24.0); rand_axis(random_axis_angle, angle); multiplyraa(base_axis_angle, random_axis_angle, new_axis_angle); probe_point.writeQuat(raaToQuat( new_axis_angle, new_axis_angle[3])); current_energy(true_ligand_atoms,outlev,logFile); } } ConformationSampler::~ConformationSampler(void) { } // NOTE: currently, the torsional free energy penalty is not included. // Since this is an entropic term, I believe we can ignore it in this analysis. Real ConformationSampler::current_energy(int true_ligand_atoms, int outlev, FILE *logFile) /* not const */ { evals++; Real energy = probe_point.evaluate(Normal_Eval); Real rmsd = current_rmsd(true_ligand_atoms, outlev, logFile); #ifdef VERBOSE fprintf(logFile, "state %d %.3f %.3f", evals, energy, rmsd); for (int i=0; i < dimensionality; i++) { fprintf(logFile, " %.3f", probe_point.gread(i).real); } fprintf(logFile,"\n"); #endif total_energy += energy; Boltzmann_sum += exp(-energy/RT_CONSTANT); Boltzmann_diff_sum += exp(-1.0*(energy - base_energy)/RT_CONSTANT); // store information on minimum energy conformation if (energy < min_energy) { min_energy = energy; min_energy_rmsd = rmsd; } int bin = (int)(rmsd/BIN_SIZE); if (bin < NUM_BINS) { bin_count[bin]++; bin_total_energy[bin] += energy; bin_Boltzmann_sum[bin] += exp(-energy/RT_CONSTANT); if (energy < bin_min_energy[bin]) bin_min_energy[bin] = energy; if (energy > bin_max_energy[bin]) bin_max_energy[bin] = energy; } if (energy < 0.0) { favorable_evals++; total_favorable_energy += energy; update_bounds(); if (bin < NUM_BINS) { bin_count_favorable[bin]++; bin_total_favorable_energy[bin] += energy; } } return energy; } Real ConformationSampler::current_rmsd( int true_ligand_atoms, int outlev, FILE *logFile) /* not const */ { probe_ind.phenotyp = probe_point; probe_ind.inverse_mapping(); probe_state = probe_ind.state(base_state.ntor); cnv_state_to_coords(probe_state, vt, tlist, probe_state.ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); return getrms(crd, base_crd, RMSD_SYMMETRY, RMSD_UNIQUE_PAIR, natom, type, RMSD_HEAVY_ATOMS_ONLY, h_index); } Real ConformationSampler::reference_rmsd(void) const { return getrms(base_crd, ref_crd, RMSD_SYMMETRY, RMSD_UNIQUE_PAIR, natom, type, RMSD_HEAVY_ATOMS_ONLY, h_index); } void ConformationSampler::update_bounds(void) /* not const */ { Real euler[3]; Real raa[4]; Real current_value; Quat q; // read the quaternion q = probe_point.readQuat(); // convert to axis-angle AxisAngle aa = QuatToAxisAngle( q ); // set up axis-angle array raa[0] = aa.nx; raa[1] = aa.ny; raa[2] = aa.nz; raa[3] = aa.ang; raaEuler(raa, euler); // check existing translation bounds for (int i=0; i < 3; i++) { current_value = probe_point.gread(i).real; if (current_value < min_values[i]) min_values[i] = current_value; else if (current_value > max_values[i]) max_values[i] = current_value; } // check rotation bounds for (int i=0; i < 3; i++) { if (euler[i] < min_values[i+3]) min_values[i+3] = euler[i]; else if (euler[i] > max_values[i+3]) max_values[i+3] = euler[i]; } } void ConformationSampler::systematic_search(const int index, int true_ligand_atoms, int outlev, FILE *logFile) { // for rotation axes, rotate using the pre-defined vertices if ( is_axis_index( index ) ) { Quat increment_q; Quat new_q; for (int i=0; i < 12; i++) { // set up rotation // temp_rotation_angle must have been set before doing this... Potential BUG! increment_q = raaToQuat( vertices[i], temp_rotation_angle ); qmultiply( &new_q, &base_q, &increment_q ); probe_point.writeQuat( new_q ); systematic_search(Z_TRANSLATION_INDEX, true_ligand_atoms, outlev, logFile); // go to translation } } // translation, rotation angle, and torsion angles // step through else { int num_steps = DEFAULT_INCREMENTAL_STEPS; // steps up or down Real start, step_size; // set step sizes for different dimensions if ( is_translation_index( index ) ) step_size = TRAN_STEP; else if ( is_angle_index( index ) ) step_size = ROT_ANG_STEP; else step_size = TOR_ANG_STEP; // for the rotation angle, use different bounds in order to avoid // symmetry problems if ( is_angle_index( index ) ) start = -2*num_steps*step_size; else start = base_point.gread(index).real - num_steps * step_size; for (int current = 0; current <= 2 * num_steps; current++) { if ( is_angle_index( index ) ) { temp_rotation_angle = start + current*step_size; } else { probe_point.write(start + current * step_size, index); } if (index == 0) { // End recursion (void)current_energy(true_ligand_atoms,outlev,logFile); } else { // check if the rotation angle is 0, to avoid shifting axis unnecessarily if ( is_angle_index( index ) && current == 2 * num_steps) { probe_point.writeQuat( base_point.readQuat() ); systematic_search(Z_TRANSLATION_INDEX, true_ligand_atoms, outlev, logFile); // skip to translation //current_energy(true_ligand_atoms,outlev,logFile);// DEBUGGING } else { systematic_search(index-1, true_ligand_atoms, outlev, logFile); } } } } } Real ConformationSampler::fraction_favorable(void) const { return favorable_evals/evals; } Real ConformationSampler::average_favorable_energy(void) const { if (favorable_evals == 0) return 0; else return total_favorable_energy/favorable_evals; } Real ConformationSampler::energy_volume(void) const { return total_favorable_energy/evals; } Real ConformationSampler::configurational_integral(void) const { Real Vb = 1.0; for (int i=0; i < 6; i++) { Vb *= (max_values[i]-min_values[i]); } Vb *= ANGSTROMS_TO_LITERS; return Vb; } /* * estimate entropy, as described by Ruvinsky and Kozintsev * return (0.0019872065)*(298)*math.log(Vb * 6.02 * 10**23 / (8*math.pi*math.pi)) */ Real ConformationSampler::RK_entropy(void) const { return RK_CONSTANT * TEMP * log(configurational_integral() * AVOGADRO/ (8 * PI * PI)); } Real ConformationSampler::partition_function(void) const { return -RT_CONSTANT*log(Boltzmann_sum/evals); } Real ConformationSampler::partition_function(const int bin) const { return -RT_CONSTANT*log(bin_Boltzmann_sum[bin]/bin_count[bin]); } Real ConformationSampler::normalized_volume(void) const { Real volume = 0.0; for (int i=0; i < NUM_BINS; i++) { volume += bin_total_favorable_energy[i]/bin_count[i]/NUM_BINS; } return volume; } Real ConformationSampler::normalized_Boltzmann(void) const { Real boltzmann_sum = 0.0; for (int i=0; i < NUM_BINS; i++) { boltzmann_sum += partition_function(i)/NUM_BINS; } return boltzmann_sum; } Real ConformationSampler::entropy_estimate(void) const { Real Vtot = AVOGADRO/(8*PI*PI); Vtot *= pow(1/(2*PI), (dimensionality - BASE_DIMENSIONS)); //fprintf(logFile, "Vtot: %g\n", Vtot); return RT_CONSTANT*log(Vtot*Vconf*Boltzmann_diff_sum); } void ConformationSampler::output_statistics(int outlev, FILE *logFile) const { if(outlev<0) return; fprintf(logFile, "Conformation starting energy: %.3f\n", base_energy); fprintf(logFile, "RMSD from reference state: %.3f\n", reference_rmsd()); fprintf(logFile, "Fraction of favorable evaluations: %.3f\n", (Real)favorable_evals/evals); fprintf(logFile, "Average favorable energy: %.3f\n", total_favorable_energy/favorable_evals); fprintf(logFile, "Estimated energy volume: %.3f\n", total_favorable_energy/evals); //fprintf(logFile, "Normalized estimated energy volume: %.3f\n", normalized_volume()); fprintf(logFile, "Vb estimate: %.3f\n", Vconf*Boltzmann_diff_sum); fprintf(logFile, "Entropy estimate: %.3f\n", entropy_estimate()); fprintf(logFile, "Boltzmann-weighted energy: %.3f\n", partition_function()); //fprintf(logFile, "Normalized Boltzmann-weighted energy: %.3f\n", normalized_Boltzmann()); fprintf(logFile, "Minimum energy found: %.3f (%.3f A from starting point)\n", min_energy, min_energy_rmsd); //fprintf(logFile, "Bins in local region.\n"); fprintf(logFile, "\nRMSD # fraction Volume Avg. (-) Min E Max E Boltzmann\n"); for (int i=0; i < NUM_BINS; i++) { fprintf(logFile, "%.1f %7d %2.3f %2.3f %2.3f %2.3f %2.3f %2.3f\n", (i+1)*BIN_SIZE, bin_count[i], (Real)bin_count_favorable[i]/bin_count[i], bin_total_favorable_energy[i]/bin_count[i], bin_total_favorable_energy[i]/bin_count_favorable[i], bin_min_energy[i], bin_max_energy[i], partition_function(i)); } fprintf(logFile, "%d evaluations.\n\n", evals); } void systematic_conformation_sampler(const State hist[MAX_RUNS], const int nconf, Real init_vt[MAX_TORS][SPACE], Real init_crdpdb[MAX_ATOMS][SPACE], int init_tlist[MAX_TORS+1][MAX_ATOMS], Real init_lig_center[SPACE], const int init_natom, int init_type[MAX_ATOMS], GridMapSetInfo *const init_info, int true_ligand_atoms, int outlev, FILE *logFile) { vt = init_vt; crdpdb = init_crdpdb; tlist = init_tlist; lig_center = init_lig_center; natom = init_natom; type = init_type; info = init_info; setup_reference_coordinates(); fprintf(logFile, "Initiating a systematic search.\n"); for (int i=0; i < nconf; i++) { fprintf(logFile, "\nConformation %d:\n", i+1); State base_state = hist[i]; ConformationSampler CS(base_state, true_ligand_atoms, outlev, logFile); //CS.systematic_search(CS.dimensionality-1, true_ligand_atoms, outlev, logFile); CS.systematic_search(BASE_DIMENSIONS-1, true_ligand_atoms, outlev, logFile); CS.output_statistics(outlev, logFile); } fprintf(logFile,"\n\n"); } void random_conformation_sampler(const State hist[MAX_RUNS], const int nconf, /* not const */ int num_samples, Real init_vt[MAX_TORS][SPACE], Real init_crdpdb[MAX_ATOMS][SPACE], int init_tlist[MAX_TORS+1][MAX_ATOMS], Real init_lig_center[SPACE], const int init_natom, int init_type[MAX_ATOMS], GridMapSetInfo *const init_info, int true_ligand_atoms, int outlev, FILE *logFile) { vt = init_vt; crdpdb = init_crdpdb; tlist = init_tlist; lig_center = init_lig_center; natom = init_natom; type = init_type; info = init_info; setup_reference_coordinates(); if (num_samples == 0) num_samples = DEFAULT_RANDOM_SAMPLES; fprintf(logFile, "Initiating a random search using %d samples near each conformation.\n", num_samples); for (int i=0; i < nconf; i++) { fprintf(logFile, "\nConformation %d:\n", i+1); State base_state = hist[i]; ConformationSampler CS(base_state, true_ligand_atoms, outlev, logFile); CS.random_sample(num_samples, true_ligand_atoms, outlev, logFile); CS.output_statistics(outlev, logFile); } fprintf(logFile,"\n\n"); } /* copied (and slightly modified) from non-included code in call_glss.cc */ Individual set_ind(GridMapSetInfo *const info, const State state) { Genotype temp_Gtype; Phenotype temp_Ptype; int i; temp_Gtype = generate_Gtype(state.ntor, info); temp_Ptype = generate_Ptype(state.ntor, info); // use the state to generate a Genotype temp_Gtype.write( state.T.x, 0 ); temp_Gtype.write( state.T.y, 1 ); temp_Gtype.write( state.T.z, 2 ); temp_Gtype.write( state.Q.x, 3 ); temp_Gtype.write( state.Q.y, 4 ); temp_Gtype.write( state.Q.z, 5 ); temp_Gtype.write( state.Q.w, 6 ); for (i=0;i 0.998) { euler[0] = 0.0; euler[1] = atan2(raa[0]*sin(raa[3]/2), cos(raa[3]/2)); euler[2] = PI/2; } else if (raa[0]*raa[1]*t + raa[2]*s < -0.998) { euler[0] = 0.0; euler[1] = -atan2(raa[0]*sin(raa[3]/2), cos(raa[3]/2)); euler[2] = -PI/2; } euler[0] = atan2(raa[0]*s - raa[1]*raa[2]*t , 1 - (raa[0]*raa[0] + raa[2]*raa[2])*t); euler[1] = atan2(raa[1]*s - raa[0]*raa[2]*t , 1 - (raa[1]*raa[1] + raa[2]*raa[2])*t); euler[2] = asin(raa[0]*raa[1]*t + raa[2]*s); } void raaMatrix(/* not const */ Real raa[4], /* not const */ Real matrix[3][3]) { Real angle_cos = cos(raa[3]); Real angle_sin = sin(raa[3]); Real t = 1.0 - angle_cos; // make sure that input vecotr is a unit vector Real length = hypotenuse(raa[0], raa[1], raa[2]); raa[0] /= length; raa[1] /= length; raa[2] /= length; matrix[0][0] = angle_cos + raa[0]*raa[0]*t; matrix[1][1] = angle_cos + raa[1]*raa[1]*t; matrix[2][2] = angle_cos + raa[2]*raa[2]*t; Real tmp1 = raa[0]*raa[1]*t; Real tmp2 = raa[2]*angle_sin; matrix[1][0] = tmp1 + tmp2; matrix[0][1] = tmp1 - tmp2; tmp1 = raa[0]*raa[2]*t; tmp2 = raa[1]*angle_sin; matrix[2][0] = tmp1 - tmp2; matrix[0][2] = tmp1 + tmp2; tmp1 = raa[1]*raa[2]*t; tmp2 = raa[0]*angle_sin; matrix[2][1] = tmp1 + tmp2; matrix[1][2] = tmp1 - tmp2; } void matrixraa(const Real matrix[3][3], /* not const */ Real raa[4]) { Real length = hypotenuse(matrix[2][1] - matrix[1][2], matrix[2][0] - matrix[0][2], matrix[1][0] - matrix[0][1]); // need to check acos() parameter to avoid values out of range Real cosine = (matrix[0][0] + matrix[1][1] + matrix[2][2] - 1)/2; if (cosine > 1.0) raa[3] = 0; else if (cosine < -1.0) raa[3] = PI; else raa[3] = acos(cosine); raa[0] = (matrix[2][1] - matrix[1][2])/length; raa[1] = (matrix[0][2] - matrix[2][0])/length; raa[2] = (matrix[1][0] - matrix[0][1])/length; } void multiplyraa(/* not const */ Real raa1[4], /* not const */ Real raa2[4], /* not const */ Real raa_result[4]) { Real matrix1[3][3]; Real matrix2[3][3]; Real result_matrix[3][3]; raaMatrix(raa1, matrix1); raaMatrix(raa2, matrix2); matrixMultiply(matrix1, matrix2, result_matrix); matrixraa(result_matrix, raa_result); } void matrixMultiply(const Real m1[3][3], const Real m2[3][3], /* not const */ Real result[3][3]) { result[0][0] = m1[0][0]*m2[0][0] + m1[0][1]*m2[1][0] + m1[0][2]*m2[2][0]; result[0][1] = m1[0][0]*m2[0][1] + m1[0][1]*m2[1][1] + m1[0][2]*m2[2][1]; result[0][2] = m1[0][0]*m2[0][2] + m1[0][1]*m2[1][2] + m1[0][2]*m2[2][2]; result[1][0] = m1[1][0]*m2[0][0] + m1[1][1]*m2[1][0] + m1[1][2]*m2[2][0]; result[1][1] = m1[1][0]*m2[0][1] + m1[1][1]*m2[1][1] + m1[1][2]*m2[2][1]; result[1][2] = m1[1][0]*m2[0][2] + m1[1][1]*m2[1][2] + m1[1][2]*m2[2][2]; result[2][0] = m1[2][0]*m2[0][0] + m1[2][1]*m2[1][0] + m1[2][2]*m2[2][0]; result[2][1] = m1[2][0]*m2[0][1] + m1[2][1]*m2[1][1] + m1[2][2]*m2[2][1]; result[2][2] = m1[2][0]*m2[0][2] + m1[2][1]*m2[1][2] + m1[2][2]*m2[2][2]; } void rand_axis(/* not const */ Real axis[4], const double angle) { axis[2] = genunf(-1.0, 1.0); const Real t = genunf(0.0, 2*PI); const Real w = sqrt(1 - axis[2]*axis[2]); axis[0] = w * cos(t); axis[1] = w * sin(t); axis[3] = (Real) angle; } void setup_reference_coordinates(void) { for (int i = 0; i < natom; i++) { ref_crd[i][0] = lig_center[0] + crdpdb[i][0]; ref_crd[i][1] = lig_center[1] + crdpdb[i][1]; ref_crd[i][2] = lig_center[2] + crdpdb[i][2]; } } src/autodock/mkTorTree.h0000444000017400001520000000332311737173724013525 0ustar mpmgl/* $Id: mkTorTree.h,v 1.12 2012/04/05 01:39:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef MKTORTREE #define MKTORTREE #include "constants.h" #include "parse_PDBQT_line.h" #include "stop.h" void mkTorTree(const int atomnumber[MAX_RECORDS], const char record[MAX_RECORDS][LINE_LEN], const int nrecord, int tlist[MAX_TORS+1][MAX_ATOMS], int *const P_ntor, int *const P_ntor_ligand, const char *const smFileName, const char pdbaname[MAX_ATOMS][5], Boole *const P_B_constrain, int *const P_atomC1, int *const P_atomC2, Real *const P_sqlower, Real *const P_squpper, int *const P_ntorsdof, int ignore_inter[MAX_ATOMS], int true_ligand_atoms, int outlev, FILE *logFile); #endif src/autodock/conformation_sampler.h0000444000017400001520000001031211737173723016025 0ustar mpmgl/* $Id$ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include "constants.h" #include "structs.h" #include "support.h" #include "getrms.h" #include "autocomm.h" #include "cnv_state_to_coords.h" #include "getrms.h" #ifndef _CONFORMATION_SAMPLER_H #define _CONFORMATION_SAMPLER_H #define BASE_DIMENSIONS 7 #define NUM_BINS 20 #define BIN_SIZE 0.1 class ConformationSampler { public: State base_state, probe_state; Individual base_ind, probe_ind; Phenotype base_point, probe_point; Real base_axis_angle[4]; Quat base_q; Real base_crd[MAX_ATOMS][SPACE]; //probe_crd?; Real base_energy, total_energy, total_favorable_energy; Real min_energy, min_energy_rmsd; Real Boltzmann_sum, Boltzmann_diff_sum; int dimensionality, evals, favorable_evals; double temp_rotation_angle; Real min_values[BASE_DIMENSIONS-1]; Real max_values[BASE_DIMENSIONS-1]; int bin_count[NUM_BINS]; int bin_count_favorable[NUM_BINS]; Real bin_total_energy[NUM_BINS]; Real bin_total_favorable_energy[NUM_BINS]; Real bin_min_energy[NUM_BINS]; Real bin_max_energy[NUM_BINS]; Real bin_Boltzmann_sum[NUM_BINS]; ConformationSampler(const State&, int true_ligand_atoms, int outlev, FILE *logFile); ~ConformationSampler(void); void random_sample(int true_ligand_atoms, int outlev, FILE *logFile); void random_sample(const int, int true_ligand_atoms, int outlev, FILE *logFile); void systematic_search(const int index, int true_ligand_atoms, int outlev, FILE *logFile); Real current_energy(int true_ligand_atoms, int outlev, FILE *logFile); /* not const */ Real current_rmsd(int true_ligand_atoms, int outlev, FILE *logFile); /* not const */ Real reference_rmsd(void) const; Real fraction_favorable(void) const; Real average_favorable_energy(void) const; Real energy_volume(void) const; Real RK_entropy(void) const; void output_statistics(int outlev, FILE *logFile) const; Real partition_function(void) const; Real partition_function(int bin) const; Real entropy_estimate(void) const; private: Real normalized_volume(void) const; Real normalized_Boltzmann(void) const; Real configurational_integral(void) const; void update_bounds(void); /* not const */ }; void systematic_conformation_sampler(const State hist[MAX_RUNS], const int nconf, Real init_vt[MAX_TORS][SPACE], Real init_crdpdb[MAX_ATOMS][SPACE], int init_tlist[MAX_TORS+1][MAX_ATOMS], Real init_lig_center[SPACE], const int init_natom, int init_type[MAX_ATOMS], GridMapSetInfo *const init_info, int true_ligand_atoms, int outlev, FILE *logFile); void random_conformation_sampler(const State hist[MAX_RUNS], const int nconf, /* const */ int num_samples, Real init_vt[MAX_TORS][SPACE], Real init_crdpdb[MAX_ATOMS][SPACE], int init_tlist[MAX_TORS+1][MAX_ATOMS], Real init_lig_center[SPACE], const int init_natom, int init_type[MAX_ATOMS], GridMapSetInfo *const init_info, int true_ligand_atoms, int outlev, FILE *logFile); Individual set_ind(GridMapSetInfo *const info, const State state); void raaEuler(const Real raa[4], /* not const */ Real euler[3]); void testMatrix(void); void raaMatrix(Real raa[4], Real matrix[3][3]); void matrixraa(const Real matrix[3][3], /* not const */ Real raa[4]); void multiplyraa(Real raa1[4], Real raa2[4], Real raa_result[4]); void matrixMultiply(const Real m1[3][3], const Real m2[3][3], Real result[3][3]); void rand_axis(/* not const */ Real axis[4], const double angle); void setup_reference_coordinates(void); #endif src/autodock/mkdistbins0000777000017400001520000000240011334125137013522 0ustar mpmgl#! /bin/bash # $Id: mkdistbins,v 1.3 2010/02/09 00:20:47 rhuey Exp $ distdir=/mgl/works/rhuey/autodocksuite-4.2.3 #archlist="sun4SunOS5 ia64Linux2 universalDarwin8 universalDarwin9" archlist="i86Cygwin i86Linux2 sun4SunOS5 ia64Linux2 universalDarwin8 universalDarwin9 universalDarwin10" proglist="autodock autogrid" version=4 umask 0 run=echo # debugging for arch in $archlist; do archok=y case $arch in i86Cygwin) exeext=.exe ;; *) exeext="";; esac case $arch in i86Cygwin) host=hao;; # dummy i86Linux2) host=saul;; sun4SunOS5) host=riscfs2;; ia64Linux2) host=abraham;; universalDarwin8) host=rapa;; universalDarwin9) host=esau;; universalDarwin10) host=luna;; *) host=dummy;; esac for prog in autodock autogrid; do case $arch in *Darwin*) case $prog in autodock) config_cmd="../configure-universalDarwin" ;; autogrid) config_cmd="../../autodock/configure-universalDarwin" ;; esac ;; *) config_cmd="../configure";; esac $run "umask 0; mkdir $distdir/$prog/$arch" # wish list: rcmd="umask 0;cd $distdir/$prog/$arch; $config_cmd; make; make test" $run ssh $host \"$rcmd\" done done src/autodock/constants.h0000444000017400001520000005561012033415614013616 0ustar mpmgl/* $Id: constants.h,v 1.42 2012/10/04 23:28:12 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include "autocomm.h" /* PI, TWOPI. */ #include "dpftoken.h" #include "partokens.h" /****************************************************************************** * Name: constants.h * * Function: Automated Docking of Small Molecule to Macromolecule * * Header file for Autodock modules. * *Copyright (C) 2009 The Scripps Research Institute. All rights reserved. *----------------------------------------------------------------------------* * Author: Garrett Matthew Morris* * * * * The Scripps Research Institute * * Department of Molecular Biology, MB5 * * 10666 North Torrey Pines Road * * La Jolla, CA 92037. * * e-mail: garrett@scripps.edu * * * * Date: 10/04/94 * *----------------------------------------------------------------------------* * Modification Record * * Date Inits Comments * * DSG Quaternion rotations * * DSG Generates torsions from annotated pdb list * * DSG Generates internal energies * * DSG Performs a limited cluster analysis of conformations * * 07/05/92 GMM C translation * * 14/05/92 GMM Time-dependent seed in random-number generation * * 29/10/92 GMM Application Visualization System (AVS) readable grid * * display file input. * * [AVS is a trademark of Stardent Computer Inc.] * * 06/11/92 GMM Command line parsing, using Bruce S. Duncan's "setflags". * * 06/11/92 GMM New command mode, allowing communication between Autodock * * and other, invoking programs. * ******************************************************************************/ // note: this file is shared by AutoDock and AutoGrid #ifndef CONSTANTS #define CONSTANTS #define REJECT 0 #define ACCEPT 1 #define U 0 /* x-coordinate in trilinear interpolation. */ #define V 1 /* y-coordinate in trilinear interpolation. */ #define W 2 /* z-coordinate in trilinear interpolation. */ #define QX 3 /* quaternion x-coordinate */ #define QY 4 /* quaternion y-coordinate */ #define QZ 5 /* quaternion z-coordinate */ #define QW 6 /* quaternion w-rotation */ #define QUAT 7 /* No. of translation & rotations in quaternion */ #define NTRN 3 /* Number of translation axes */ #define NQTN 4 /* Number of quaternion components */ #define LOWER 0 /* Lower limit of torsion constraint. */ #define UPPER 1 /* Upper limit of torsion constraint. */ #define NLIG 4 /* Max. num. of ligands to be docked */ #define NLIGTOR 32 /* Max. num. of torsions in each ligand */ #define NRES 32 /* Max. num. of flexible residue */ #define NRESTOR 5 /* Max. num. of torsions in a residue */ #define NMOL 36 /* NMOL = NLIG + NRES, always!!! */ #define WORDLEN 9 /* Length of coordinates in characters. */ #ifdef USE_XCODE // Xcode-gmm #define MAX_RUNS 16 /* Maximum number of runs. */ #define MAX_ATOMS 128 /* Maximum number of atoms in Small Molecule. */ #define MAX_RECORDS 128 /* Maximum number of PDBQ records =~1.5*MAX_ATOMS */ #define MAX_NONBONDS 16384 /* 1048576 Maximum number of non-bonds in Small Molecule.*/ #else #define MAX_RUNS 2000 /* Maximum number of runs. */ #define MAX_ATOMS 2048 /* Maximum number of atoms in Small Molecule. */ #define MAX_NBONDS 16 /* Maximum number of bonds per atom, in readPDBQT */ #define MAX_RECORDS 2048 /* Maximum number of PDBQ records =~1.5*MAX_ATOMS */ #define MAX_NONBONDS 524288 /* 1048576 Maximum number of non-bonds in Small Molecule.*/ #endif #define MAX_TREES 8 /* Maximum number of torsion trees */ #define MAX_TORS 32 /* Maximum number of torsions in Small Molecule. */ #define MAX_TORS_IN_ROTAMER 8 /* Maximum number of torsions in rotamer. */ #define MAX_TOR_CON 8 /* Maximum number of constraints per torsion. */ /* Note, torsion constraints will allocate (MAX_TORS *MAX_TOR_CON *2) Reals */ #define NTORDIVS 256 /* Integer # angular divisions in torsion profiles*/ #define NTORDIVS_2 128 /* Integer half of NTORDIVS */ #define ONE_RAD_IN_DIVS 40.74366543 /* 1 radian = NTORDIVS_2 / PI divisions */ /* #define ONE_RAD_IN_DIVS 81.48733086 512,256,1 radian = NTORDIVS / (2*PI) divisions */ /* Convert angle to index */ #define RadiansToDivs(radians) ((int)((radians)*ONE_RAD_IN_DIVS) + NTORDIVS_2) /* Convert index to angle */ #define DivsToRadians(divs) (((Real)((divs) - NTORDIVS_2))/ONE_RAD_IN_DIVS) #define TORBARMAX 65535 /* Torsion barrier-energy maximum value */ #define DEFHWDTH 10. /* Default half-width (deg)for torsion-constraints*/ /* * Number of &tor0 entries in TOR_ARG_LIST must equal MAX_TORS... * It's a kludge, I know, but you only need to get this line right once. */ #define TOR_ARG_LIST &sInit.tor[0], &sInit.tor[1], &sInit.tor[2], &sInit.tor[3], &sInit.tor[4], &sInit.tor[5], &sInit.tor[6], &sInit.tor[7], &sInit.tor[8], &sInit.tor[9], &sInit.tor[10], &sInit.tor[11], &sInit.tor[12], &sInit.tor[13], &sInit.tor[14], &sInit.tor[15], &sInit.tor[16], &sInit.tor[17], &sInit.tor[18], &sInit.tor[19], &sInit.tor[20], &sInit.tor[21], &sInit.tor[22], &sInit.tor[23], &sInit.tor[24], &sInit.tor[25], &sInit.tor[26], &sInit.tor[27], &sInit.tor[28], &sInit.tor[29], &sInit.tor[30], &sInit.tor[31] #define ENERGY_CUTOFF 500. /* Arbitrary intermolecular cutoff, above which intramolecular energy is not calculated. (appears unused in AD code - perhaps great idea - MP 2012) */ #define HI_NRG_JUMP_FACTOR 2. /* Scale up the range of random jumps by this when the last energy was higher than ENERGY_CUTOFF. */ #ifdef USE_8A_NBCUTOFF #define NBC 8.00 /* Non-bonded cutoff for internal energy calc./Ang*/ #define NEINT 2048 /* Number of values in internal energy table */ #define A_DIV 100.00 /* Used in distance look-up table. */ #else #define NBC 64.00 /* Non-bonded cutoff for internal energy calc./Ang*/ #define NEINT 131072 /* Number of values in internal energy table */ #define A_DIV 100.00 /* Used in distance look-up table. */ #endif #define NBC2 (NBC*NBC) /* NBC^2, units: Angstrom^2 */ #define NEINT_1 (NEINT - 1) /* index of last entry in internal energy table */ #define INV_A_DIV (1./A_DIV) /* Used in distance look-up table. i.e. every 1/100-th of an Angstrom */ #define INT_SQA_DIV (NEINT/(int)NBC2) /* Xcode-gmm */ #define SQA_DIV (NEINT/NBC2) /* Used in square-distance look-up table. */ #define INV_SQA_DIV (1./SQA_DIV) /* 0.03125 INV_SQA_DIV = 1/SQA_DIV = NBC2 / NEINT */ #define NDIEL 16384 /* Number of dielectric and desolvation values in lookup table. NDIEL is bigger than NEINT because electrostatic interactions are much longer-range than van der Waals interactions. */ #define NDIEL_1 (NDIEL - 1) /* The last valid index in dielectric and desolv lookup tables, NDIEL minus 1 */ /* * Alternate Scheme:- (Uses less memory; for smaller ligands, < 8.0 Ang.) * * #define NEINT 8192 Number of values in internal energy table * #define NEINT_1 (NEINT - 1) index of last entry in internal energy table * #define A_DIV 128.00 Used in look-up table. * #define INV_A_DIV 0.0078125 INV_A_DIV = NBC2 / NEINT, i.e. every 7.8125/1000-th of an Angstrom * #define NBC 8.00 Non-bonded cutoff for internal energy calc./Ang * #define NBC2 64.00 NBC^2, units: Angstrom^2 */ #define ATM1 0 /* Index for the first atom in a bond or non-bond */ #define ATM2 1 /* Index for the second atom in a bond or non-bond */ #define NUM_ATM_MOVED 2 /* Index for the number of atoms moved by a torsion-rotation */ #define TYPE1 2 /* Index for the atom type of first atom - used in nonbondlist Xcode-gmm */ #define TYPE2 3 /* Index for the atom type of second atom - used in nonbondlist Xcode-gmm */ #define NBTYPE 4 /* Index for the type of nonbond */ #define MAX_NBDATA 5 /* 5 elements of data for each nonbond: atm1, atm2, type1, type2 & whether 1,4 or other */ #define TINYDELTA 0.001 /* To nudge ligand into grid... */ /* Prevent internal electrostatic energy calculation from blowing up! */ #define RMIN_ELEC 0.5 /* if atoms closer than this in Angstroms, clamp distance in internal elec. calc.*/ #define RMIN_ELEC2 (RMIN_ELEC * RMIN_ELEC) /* if atoms closer than this, clamp square of distance in internal elec. calc.*/ /* Set reasonable limits on Rij and epsilon-ij values*/ #define RIJ_MIN 0.9 #define RIJ_MAX 6.0 #define EPSIJ_MIN 0.0 #define EPSIJ_MAX 10.0 /* Statistics output frequency in GAs */ #define OUTLEV0_GENS 0 /* Never output based on number of generations */ #define OUTLEV1_GENS 100 /* output every 100 generations */ #define OUTLEV2_GENS 1 /* output every generation */ /* logFile outlev handling: low to high * This is AutoDock only, not AutoGrid so not certain it should be here * in constants.h but that's where I'm putting it for now - MPique 2012 */ #define LOGMIN -2 #define LOGMINCLUST -1 #define LOGBASIC 0 #define LOGFORADT 1 #define LOGRUNV 2 #define LOGLIGREAD 3 #define LOGRECREAD 4 #define LOGRUNVV 5 #define LOGRUNVVV 6 #define LOGETABLES 7 #define LOGNBINTE 8 // analysis.cc nonbond internal energy table #define LOGNBINTEV 9 // analysis.cc;nbe.cc nonbond internal energy table verbose const struct { int value; char *key; } outlev_lookup[] = { {LOGMIN, "min"}, {LOGMINCLUST, "mincluster"}, {LOGBASIC, "basic"}, {LOGFORADT, "adt"}, {LOGFORADT, "default"}, {LOGRUNV, "runv"}, {LOGLIGREAD, "ligread"}, {LOGRECREAD, "recread"}, {LOGRUNVV, "runvv"}, {LOGRUNVVV, "runvvv"}, {LOGETABLES, "etables"}, {LOGNBINTE, "nbinte"}, {LOGNBINTEV, "nbintev"}, {0, ""} /* last */ }; #endif /* CONSTANTS */ /*----------------------------------------------------------------------------* * Macros, * *----------------------------------------------------------------------------*/ #ifndef MACROS #define MACROS #define equal(a,b,n) ( strncmp(a,b,(size_t)(n)) == (int)0 ) #define max(x,y) ( ((x) > (y)) ? (x) : (y) ) #define min(x,y) ( ((x) < (y)) ? (x) : (y) ) #define clamp(x,lowerbound) ( ((x) < (lowerbound)) ? (lowerbound) : (x) ) // Convert from degrees to radians #define DegreesToRadians(deg) ( (deg) * 0.01745329252 ) // Convert from radians to degrees #define RadiansToDegrees(rad) ( (rad) * 57.29577951 ) // Wrap the angle supplied to be in the range 0. to 360. #define ModDeg(a) fmod((double)(a),(double)360.) // Wrap the angle supplied to be in the range 0. to 2*PI #define ModRad(a) fmod((double)(a),(double)TWOPI) #define WrpDeg(a) (((a)>180.)? ((a)-360.) :(((a)<-180.)? ((a)+360.) :(a))) #define WrpRad(a) (((a)> PI)? ((a)-TWOPI) :(((a)< -PI)? ((a)+TWOPI) :(a))) // #define WrpModRad(a) (((a)> PI)? (ModRad(a)-TWOPI) :(((a)< -PI)? (ModRad(a)+TWOPI) :(a))) #define WrpModRad(a) WrpRad( ModRad( (a) ) ) /* * #define RedFac(s0,sN,N) expf( logf((sN)/(s0)) / ((N)-1)) * N.B. You must compile with ANSI (-Aa on HPPA) in order to use expf * and logf, otherwise Reals are automatically promoted to doubles. */ #define RedFac(s0,sN,N) exp( log((sN)/(s0)) / ((N)-1)) #define arithmetic_mean( r1, r2 ) (0.5L * ((r1) + (r2))) #define geometric_mean( e1, e2 ) sqrt((double)(e1) * (double)(e2)) #define sq(a) ( (a) * (a) ) #define SQ(a) ( (a) * (a) ) #define sqhypotenuse(x,y,z) ( sq(x) + sq(y) + sq(z) ) #define hypotenuse(x,y,z) (sqrt( sqhypotenuse((x), (y), (z)) )) #define hypotenuse_F(x,y,z) (sqrtf( sqhypotenuse((x), (y), (z)) )) #define sqhypotenuse4(x,y,z,w) ((double)(sq(x) + sq(y) + sq(z) + sq(w))) #define hypotenuse4(x,y,z,w) (sqrt( sqhypotenuse4((x), (y), (z), (w)) )) #define hypotenuse4_F(x,y,z,w) (sqrtf( sqhypotenuse4((x), (y), (z), (w)) )) /* index_to_Ang converts from an array index to a distance */ #define index_to_Ang(i) ( ( (Real) (i) ) * INV_A_DIV ) /* Ang_to_index converts from a distance to an array index */ #define Ang_to_index(r) ( (int) ( (r) * A_DIV ) ) /* BoundedAng_to_index converts from a distance to an array index, but never returns an index out of bounds. */ #define BoundedAng_to_index(r) ((((int)((r)*A_DIV)) > NEINT_1) ? NEINT_1 : ((int)((r)*A_DIV)) /* index_to_SqAng converts from an array index to the square of a distance */ #define index_to_SqAng(i) ( ( (Real) (i) ) * INV_SQA_DIV ) /* SqAng_to_index converts from the square of a distance to an array index */ #define SqAng_to_index(r2) ( (int) ( (r2) * SQA_DIV ) ) #define SqAng_to_index_NBC2(r2) ( (int) ( ( min( r2, NBC2 ) ) * SQA_DIV ) ) /* BoundedSqAng_to_index converts from the square of a distance to an array index, but never returns an index out of bounds. */ #define BoundedSqAng_to_index(r2) ( (((int)((r2)*SQA_DIV)) > NEINT_1) ? NEINT_1 : ((int)((r2)*SQA_DIV)) ) /* BoundedNeint never returns an index greater than (NEINT - 1). */ #define BoundedNeint(i) (((i) > NEINT_1) ? NEINT_1 : (i)) /* BoundedNdiel never returns an index greater than (NDIEL - 1). */ #define BoundedNdiel(i) (((i) > NDIEL_1) ? NDIEL_1 : (i)) #define is_out_grid(x,y,z) (((x)<=(xlo)) || ((x)>=(xhi)) || ((y)<=(ylo)) || ((y)>=(yhi)) || ((z)<=(zlo)) || ((z)>=(zhi))) #define is_out_grid_info(x,y,z) (((x)<=(info->lo[X])) || ((x)>=(info->hi[X])) || ((y)<=(info->lo[Y])) || ((y)>=(info->hi[Y])) || ((z)<=(info->lo[Z])) || ((z)>=(info->hi[Z]))) #define is_zero(x) ((x) > -APPROX_ZERO) && ((x) < APPROX_ZERO) ? 1 : 0 /*----------------------------------------------------------------------------* * Random numbers, * *----------------------------------------------------------------------------*/ // This is platform-independent RNG-based. #include "ranlib.h" #define local_random() genunf(0., 1.) #ifdef sgi #include #define ISNAN(n) isnand(n) #else #define ISNAN(n) isnan(n) #endif /* !sgi */ #define random_sign ( (local_random() < 0.5) ? (-1.0) : (+1.0) ) #define random_pm1() ( 2.*local_random() - 1. ) /* ..."pm"="Plus or Minus" */ #define Randpm1 random_pm1() #define RandpmPI PI * Randpm1 #define random_pm(x) ( (x) * Randpm1 ) /* ...random num. between +/- x; */ /* Return a random number in the range a to b... */ #define random_range(a,b) ( (a) + (((b)-(a))*local_random()) ) #endif /* MACROS */ /*----------------------------------------------------------------------------* * Debugging, * .*----------------------------------------------------------------------------*/ #ifndef DEBUG_STUFF #define DEBUG_STUFF /* * Uncomment next line, and re-make executable, for general debugging... */ /* #define DEBUG 1 / * Switch on debugging output */ #ifdef DEBUG /* For debugging torsions... */ #define PrintDebugTors (void)fprintf(logFile, "%-2d %-2d %4s %c %-8d %-9d %-2d %-4d [%-2d] [ ", i, atomnumber[i],rec5,C,atomlast,nbranches,j, ntor, ntor ) #define PrintDebugTors2 for(oo=0; oo<3+tlist[ntor][2]; oo++) (void)fprintf(logFile, "%-2d ", tlist[ ntor ][ oo ] ) #endif /* DEBUG */ #define DPrint(expr) (void)printf(#expr " = %.4g\n", expr) #endif /* DEBUG_STUFF */ /*----------------------------------------------------------------------------* * For system timings, * *----------------------------------------------------------------------------*/ #ifndef sgi #ifndef CLOCKS_PER_SEC #define CLOCKS_PER_SEC 60 #endif /* CLOCKS_PER_SEC */ #endif /* sgi */ #ifndef _CONST_INT #define _CONST_INT #define CONST_INT const int #define CONST_FLOAT const Real #endif /* _CONST_INT */ #ifndef _PDB_FORMATS #define _PDB_FORMATS /*----------------------------------------------------------------------------* * Format for output * *----------------------------------------------------------------------------*/ /* * PDB * * Standard PDB v2.1 format with segID, element and charge: */ /* serial, name, altLoc, resName, chainID, resSeq, iCode, x, y, z, occupancy, tempFactor, segID, element, charge */ #define FORMAT_PDB2_ATOM "ATOM %5d %4s%1s%3s %1s%4d%1s %8.3f%8.3f%8.3f%6.2f%6.2f %4s%2s%2s" /* * PDBQ * * Note: the initial %s is the prefix * "" gives normal PDBQ. * "DOCKED: " gives DOCKED prefix. * Note: no new line at end of some of these formats: */ /* * PDBQT format */ // The numbers in parentheses are the columns that this field spans, using 0-based counting. // e.g. the atom_name spans from column 12 to column 15 inclusive. // The digit immediately below the line of '|' characters is the length of the field. // e.g. the atom_name field is 4 characters long. // // record (0-5) // | serial_number (6-10) // | | atom_name (12-15) // | | | alternate_locator (16) // | | | |residue_name (17-19) // | | | || chain_ID (21) // | | | || |residue_number (22-25) // | | | || || insertion_code (26) // | | | || || | x (30-37) // | | | || || | | y (38-45) // | | | || || | | | z (46-53) // | | | || || | | | | occupancy (54-59) // | | | || || | | | | | temperature_factor (60-65) // | | | || || | | | | | | charge (70-75) // | | | || || | | | | | | | atom_type (77-78) // | | | || || | | | | | | | | // 65432154321 43211321 143211 876543218765432187654321654321654321 654321 21 // ATOM 10 HO4 PGP 1 22.065 29.222 38.002 1.00 0.00 0.210 HD #define FORMAT_PDBQT_ATOM_RESSTR "%sATOM %5d%-19.19s%8.3f%8.3f%8.3f%+6.2f%+6.2f %+6.3f %-2s%s" // prefix + 79 chars + suffix // #define FORMAT_PDBQT_ATOM_RESNUM "%sATOM %5d %.8s%5d %8.3f%8.3f%8.3f%+6.2f%+6.2f %+6.3f %-2s" // #define FORMAT_PDBQT_ATOM_RANKRUN_STR "ATOM %5d %.13s %8.3f%8.3f%8.3f%6d%6d %+6.2f %8.3f %-2s\n" // #define FORMAT_PDBQT_ATOM_RUN_NUM "ATOM %5d %.8s%5d %8.3f%8.3f%8.3f%6d%+6.2f %6.3f %-2s\n" #endif /* _PDB_FORMATS */ /* * For nonbond calculations */ #define INTRA_LIGAND 0 // index of last of nonbonds in intramolecular energy calculation of ligand #define INTER 1 // index of last nonbond in intermolecular energy calculation #define INTRA_RECEPTOR 2 // index of last of nonbonds in intramolecular energy calculation of receptor #ifndef __THERMODYNAMIC_CONSTANTS__ #define __THERMODYNAMIC_CONSTANTS__ /* * Thermodynamic constants */ const Real RJ = 8.31441; // in J/K/mol, Gas Constant, Atkins Phys.Chem., 2/e const Real Rcal = 1.9871917; // in cal/K/mol, Gas Constant, RJ/4.184 const Real T0K = 273.15; // 0 degrees Celsius, in K const Real TK = 298.15; // Room temperature, in K #endif /* * Vectors */ #define Dot_product( a, b ) \ ( (a)[X] * (b)[X] + (a)[Y] * (b)[Y] + (a)[Z] * (b)[Z] ) #define Cross_product( n, a, b ) \ ( (n)[X] = (a)[Y] * (b)[Z] - (a)[Z] * (b)[Y], \ (n)[Y] = (a)[Z] * (b)[X] - (a)[X] * (b)[Z], \ (n)[Z] = (a)[X] * (b)[Y] - (a)[Y] * (b)[X] ) #define Length( a ) sqrt( Dot_product( (a), (a) ) ) #define Magnitude( a ) Length( (a) ) #define Angle_between( a, b ) \ ( acos( Dot_product( (a), (b) ) / ( Length( (a) ) * Length( (b) ) ) ) ) #define Add_vectors( result, a, b ) \ ( (result)[X] = (a)[X] + (b)[X], \ (result)[Y] = (a)[Y] + (b)[Y], \ (result)[Z] = (a)[Z] + (b)[Z] ) #define Subtract_vectors( result, a, b ) \ ( (result)[X] = (a)[X] - (b)[X], \ (result)[Y] = (a)[Y] - (b)[Y], \ (result)[Z] = (a)[Z] - (b)[Z] ) #define Print_vector( fileptr, string, vector ) \ (void) fprintf( (fileptr), "%s [ %.3f, %.3f, %.3f ]\n", \ (string), (vector)[X], (vector)[Y], (vector)[Z] ) /* * For unbound and bound internal energy calculations, * used when calling intnbtable() */ #define UNBOUND_CALCULATION TRUE #define BOUND_CALCULATION FALSE #ifndef _UNBOUND_MODEL #define _UNBOUND_MODEL /* * Set the options for unbound model */ enum Unbound_Model { Unbound_Default=0, Unbound_Same_As_Bound=1, Extended=2, Compact=3, User=4 }; #endif /*----------------------------------------------------------------------------* * End of file * *----------------------------------------------------------------------------*/ src/autodock/mkdisttars0000777000017400001520000000362612062432643013555 0ustar mpmgl#! /bin/bash # $Id: mkdisttars,v 1.8 2012/12/13 20:08:03 mp Exp $ # Usage example: # #cd /mgl/works/rhuey/autodocksuite_4.2.2.1 #/mgl/works/rhuey/autodock_1/autodock/mkdisttars archlist="i86Windows i86Linux2 sun4SunOS5 universalDarwin9 universalDarwin11" version=4 release=4.2.5.1 umask 0 # name for "arch" tar files is # "autodocksuite-$release-.tar.gz" # # content for "arch" tar files is # simply "/autodock4 /autogrid4" for arch in $archlist; do archok=y case $arch in i86Cygwin|i86Windows) exeext=.exe ;; *) exeext="";; esac for prog in autodock autogrid; do progfile=${prog}${version} # eg autodock4 archprogfile=$prog/$arch/$progfile$exeext if [ ! -e $archprogfile ] ; then echo $archprogfile missing archok=n else ls -l $archprogfile fi done if [ test$archok != testn ] ; then tar cvf \ autodocksuite-${release}-$arch.tar \ -C autodock $arch/autodock4$exeext \ -C ../autogrid $arch/autogrid4$exeext gzip autodocksuite-${release}-$arch.tar fi done # name for "src" tar file is # "autodocksuite-${release}-src-tar.gz" # content for "src" tar file is # "autodocksuite-${release}/src/auto{grid,dock}-${release}/" # with all *.cc *.h *.cpp README COPYING, ... Tests # NOTE: includes 'configure' but not Makefile) # how to create src directory: # # cd autodocksuite-${release} mkdir src cd src cvs co autodock autogrid cd autodock; autoreconf -i; cd .. cd autogrid; autoreconf -i; cd .. find . \( -name CVS -o -name test -o -name testdir \) -exec /bin/rm -rf {} \; cd .. # # mv src/autodock/EXAMPLES/1dwd ./examples # cwd is autodocksuite-x rm -rf src/autodock/EXAMPLES ( cd examples; bash mkdist; rm mkdist ) tar cf autodocksuite-${release}-examples.tar examples gzip autodocksuite-${release}-examples.tar tar cf autodocksuite-${release}-src.tar src gzip autodocksuite-${release}-src.tar src/autodock/dimLibrary.cc0000666000017400001520000000762111713113115014036 0ustar mpmgl/* dimLibrary.cc */ #include #include #include "pso.h" #include "dimLibrary.h" #include "constants.h" #include "ranlib.h" extern FILE *logFile; // Modified May 2011 MP TSRI to use quaternion fields rather than axis-angle void copyDimension( /* not const */ State *const S, const Position& R) { register int i, j; S->T.x = R.x[0]; S->T.y = R.x[1]; S->T.z = R.x[2]; S->Q.x = R.x[3]; S->Q.y = R.x[4]; S->Q.z = R.x[5]; S->Q.w = R.x[6]; for(j=7, i=0; intor; i++, j++) { S->tor[i] = R.x[j]; } } void copyState2Dimension(Position *const R , const State& S) { register int i, j; R->x[0] = S.T.x; R->x[1] = S.T.y; R->x[2] = S.T.z; R->x[3] = S.Q.x; R->x[4] = S.Q.y; R->x[5] = S.Q.z; R->x[6] = S.Q.w; for(j=7, i=0; ix[j] = S.tor[i]; } } void initialiseDimension(const GridMapSetInfo *const info, /* not const */ double *const xmin, /* not const */ double *const xmax, const int D) { int d; for (d=0; d < D ; d++) { switch(d) { case 0: case 1: case 2: xmin[d] = info->lo[d]; xmax[d] = info->hi[d]; break; case 3: case 4: case 5: case 6: // For Quaternion terms xmin[d] = -1; xmax[d] = 1; break; default: // For Torsional Angles xmin[d] = -PI; xmax[d] = PI; break; } } } void initialiseParticle(const int s, const int D, /* not const */ Position *const Xi, /* not const */ Velocity *const Vi, const double *const xmin, const double *const xmax, double *const Vmin, double *const Vmax) { int d; double temp; //printf("in initialiseParticle: s=%d, D=%d, Xi=%f \n",s,D,*Xi); //printf("in initialiseParticle: s=%d, D=%d, Xi=%f, xmin = %f xmax=%f Vmin=%f Vmax=%f\n",s,D,*Xi, *xmin[0],*xmax[0],*Vmin, *Vmax); for (d=0; d 2 && d < 7) { temp = xmin[d] - xmax[d]; Vmax[d] = fabs(temp); Vmin[d] = -Vmax[d]; //printf("1: temp = %f: Vmax[%d] = %f\n", fabs(temp), d,Vmax[d]); } else if (d > 6) { Vmax[d] = PI; Vmin[d] = -PI; } else { temp = xmin[d] - xmax[d]; Vmax[d] = fabs(temp) / 2; Vmin[d] = -Vmax[d]; } Xi[s].x[d] = random_range(xmin[d], xmax[d]); //printf("Xi[%d].x[%d] = %f\n", s,d,Xi[s].x[d]); Xi[s].prev_x[d] = Xi[s].x[d]; Vi[s].v[d] = random_range(Vmin[d], Vmax[d] ); //printf("Vi[%d].v[%d] = %f\n", s,d,Vi[s].v[d]); } //printf("after loop in initialiseParticle: s=%d, D=%d, Xi=%f, xmin = %f xmax=%f Vmin=%f Vmax=%f\n",s,D,*Xi, *xmin[0],*xmax[0],*Vmin, *Vmax); //printf("end initialiseParticle: s=%d, D=%d, Xi=%f \n",s,D,*Xi); } void swarmActivity(const int S, const int D, const Position *const Xi, const int nb_eval, const int outlev) { int s, d; double swarm_activity; double position_dist[PSO_S_MAX]; // Euclidian distance of position and prev position double diff; // just a helper variable for calculating the distance // RG Swarm activity begin swarm_activity = 0; for(s=0; s 5) { if (diff < -PI) diff = diff + PI; if (diff > PI) diff = diff - PI; } position_dist[s] += (diff * diff); } position_dist[s] = sqrt(position_dist[s]); swarm_activity += position_dist[s]; } if (outlev >= LOGRUNVV ) { swarm_activity = (swarm_activity) / (S * D); pr(logFile, "swarm_move %d SA= %f\n", nb_eval+1, swarm_activity); } // RG Swarm activity end } /* EOF */ src/autodock/molstruct.h0000444000017400001520000000300611737173724013643 0ustar mpmgl/* $Id: molstruct.h,v 1.10 2012/04/05 01:39:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /* structure for molecules; side-chains, etc. */ typedef struct molecule { int natom; double untrnfm_crdpdb[ MAX_ATOMS ][ NTRN ]; double trnsfmd_crdpdb[ MAX_ATOMS ][ NTRN ]; double charge[ MAX_ATOMS ]; int type[ MAX_ATOMS ]; char pdbaname[ MAX_ATOMS ][ 5 ]; char atomstuff[ MAX_ATOMS ][ MAX_CHARS ]; Boole B_haveCharges; char pdbqFileName[ PATH_MAX ]; int Htype; Boole B_constrain; int atomC1; int atomC2; double sqlower; double squpper; int ntor; int tlist[ MAX_TORS+1][ MAX_ATOMS ]; double vt[ MAX_TORS ][ NTRN ]; int Nnb; int Nnbonds[ MAX_ATOMS ]; NonbondParam *nonbondlist; } Molecule; src/autodock/dimLibrary.h0000666000017400001520000000223111451462773013710 0ustar mpmgl#ifndef COPYDIMENSION #define COPYDIMENSION //#include "main.h" #include "structs.h" #include "constants.h" #include "alea.h" //void initialiseState( State *S ); //void copyState( State *destination, State source); void copyDimension( /* not const */ State *const S, const Position& R); void copyState2Dimension( /* not const */ Position *const R, const State& S); void initialiseDimension(const GridMapSetInfo *const info, /* not const */ double *const xmin, /* not const */ double *const xmax, const int D); //void initialiseDimension(float xlo, float xhi, float ylo, float yhi, float zlo, float zhi, double *xmin, double *xmax, int D); void initialiseParticle(const int s, const int D, /* not const */ Position *const Xi, /* not const */ Velocity *const Vi, const double *const xmin, const double *const xmax, double *const Vmin, double *const Vmax); void swarmActivity(const int S, const int D, const Position *const Xi, const int nb_eval, const int outlev); /*void printState( FILE *fp, State state, int detail ); void writeState( FILE *fp, State state ); int checkState(State *D); Molecule copyStateToMolecule(State *source, Molecule *mol);*/ #endif src/autodock/nbe.cc0000444000017400001520000000632111765740164012513 0ustar mpmgl/* $Id: nbe.cc,v 1.9 2012/06/12 22:19:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "nbe.h" #ifdef NOSQRT /* ACCELERATED NON SQUARE-ROOTING VERSION; * Look-up internal non-bond energy based on square-of-the-distance, * in square Angstroms. This saves a square-root operation for each * non-bonded interaction. */ #define LookUpProc(i) sqrt( index_to_SqAng( i ) ) #else /* SQUARE-ROOTING VERSION; * Look-up internal non-bond energy based on distance, * in Angstroms. */ #define LookUpProc(i) index_to_Ang( i ) #endif extern FILE *logFile; void nbe( const GridMapSetInfo *const info, const EnergyTables *const ptr_ad_energy_tables, const int num_atm_maps ) { static int NUMPTS = 640; // MPique - arbitrary limit for output table register int i = 0; register int j = 0; register int k = 0; Real r = 0.; // MPique - the formatting depends on handling of tabs so may not look // right on every system but not worth fixing all of it. 2012-06 pr( logFile,"SUMMARY OF PAIRWISE-ATOMIC NON-BONDED INTERNAL ENERGIES\n" ); pr( logFile,"________________________________________________________\n\n"); pr( logFile,"Clamp pairwise-atomic interaction energies at:\t%.2f kcal/mol\n", EINTCLAMP ); pr( logFile, " \t\n r \tLook-up\t" ); for ( i = 0; i < num_atm_maps; i++) { for ( j = i; j < num_atm_maps; j++) { pr( logFile, " E " ); } } pr( logFile, "\n /Ang\tIndex\t" ); for ( i = 0; i < num_atm_maps; i++) { for ( j = i; j < num_atm_maps; j++) { pr( logFile, " %2s,%-2s ", info->atom_type_name[i], info->atom_type_name[j] ); } } pr( logFile, "\n______\t_____\t" ); for ( i = 0; i < num_atm_maps; i++) { for ( j = i; j < num_atm_maps; j++) { pr( logFile, " ______" ); } } pr( logFile, "\n" ); for ( k = 10; k <= NUMPTS; k += 10 ) { r = LookUpProc( k ); pr( logFile, "%6.3f\t%5d\t", r, k ); for ( i = 0; i < num_atm_maps; i++) { for ( j = i; j < num_atm_maps; j++) { pr( logFile, " %6.2f", ptr_ad_energy_tables->e_vdW_Hb[k][j][i] ); } /* j */ } /* i */ pr( logFile, "\n" ); } /* k */ flushLog; } /* EOF */ src/autodock/distdepdiel.cc0000444000017400001520000000324211535327034014230 0ustar mpmgl/* $Id: distdepdiel.cc,v 1.6 2011/03/08 04:18:36 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include "distdepdiel.h" double calc_ddd_Mehler_Solmajer( ConstDouble distance, ConstDouble approx_zero ) { /*____________________________________________________________________________ * Distance-dependent dielectric ewds: Mehler and Solmajer, Prot Eng 4, 903-910. *____________________________________________________________________________*/ const double lambda = 0.003627L; const double epsilon0 = 78.4L; const double A = -8.5525L; const double B = epsilon0 - A; const double rk= 7.7839L; const double lambda_B = -lambda * B; const double epsilon = A + B / (1.0L + rk*exp(lambda_B * distance)); if (epsilon < approx_zero) { return 1.0L; } else { return epsilon; } } /* EOF */ src/autodock/AutoDock.pbproj/0002777000017400001520000000000012062465431014442 5ustar mpmglsrc/autodock/distdepdiel.h0000444000017400001520000000204611535327034014073 0ustar mpmgl/* $Id: distdepdiel.h,v 1.6 2011/03/08 04:18:36 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _DISTDEPDIEL #define _DISTDEPDIEL #include "typedefs.h" double calc_ddd_Mehler_Solmajer( ConstDouble distance, ConstDouble approx_zero ); #endif src/autodock/nbe.h0000444000017400001520000000213511435600463012343 0ustar mpmgl/* $Id: nbe.h,v 1.7 2010/08/27 00:05:07 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef NBE #define NBE #include "constants.h" #include "structs.h" void nbe( const GridMapSetInfo *const info, const EnergyTables *const ptr_ad_energy_tables, const int num_atm_maps ); #endif src/autodock/dpf_add_section_tags0000777000017400001520000000225012044275633015507 0ustar mpmgl#! /bin/bash # add explanatory section tags to a DPF (in place) # $Id: dpf_add_section_tags,v 1.1 2012/10/31 19:27:23 mp Exp $ AWK='/usr/bin/nawk'; test -x $AWK || AWK='awk' for dpf in "$@"; do tmp=/tmp/dpf_add_section_tags$$ chmod +w $dpf $AWK 'BEGIN { r["ligand_types"] = "LIGAND-SPECIFIC" r["tstep"] = "SA-SPECIFIC" r["rmstol"] = "ANALYSIS" r["tran0"] = "INITIAL SEARCH STATE" r["ga_pop_size"] = r["ga_num_evals"] = "SEARCH-SPECIFIC" r["e0max"] = r["cycles"] = r["tstep"] = "SIMULATED ANNEALING SEARCH PARAMETERS" r["unbound_model"] = "ENERGY MODEL" r["sw_max_its"] = r["set_psw1"] = r["ls_search_freq"] = "LOCAL SEARCH PARAMETERS" r["ga_run"] = r["simanneal"] = r["do_local_only"] = "PERFORM SEARCH" r["torsdof"] = "FREE ENERGY ENTROPY ADJUSTMENT" r["epdb"] = "EVALUATE LIGAND ENERGY in RECEPTOR" } NF>0 && $1=="##" && NR>1 { # remove existing tag (hack) # however, the blank line inserted before it will remain next } NR==1 { print "## GENERIC SECTION" } NF>0 {if (($1 in r) && ! (r[$1] in reported) ) { if(prev!="") print "" print "## " r[$1] " SECTION" reported[r[$1]] = 1 } } { prev=$0; print }' $dpf \ > $tmp && cp $tmp $dpf && rm -f $tmp done src/autodock/nonbonds.cc0000444000017400001520000002652212037046154013563 0ustar mpmgl/* $Id: nonbonds.cc,v 1.18 2012/10/15 17:48:28 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "nonbonds.h" #include "quicksort.h" #include "mdist.h" /* mindist and maxdist are here */ extern char *programname; using namespace std; // nonbonds - returns 0 if OK, else non-zero for error int nonbonds(const Real crdpdb[MAX_ATOMS][SPACE], /* not const */ int nbmatrix[MAX_ATOMS][MAX_ATOMS], const int natom, const int bond_index[MAX_ATOMS], const int B_include_1_4_interactions, const int nbonds[MAX_ATOMS], const int bonded[MAX_ATOMS][MAX_NBONDS], const int debug, const int outlev, FILE *logFile) { int i,j,k,l; int nonbond_type; int errorcode = 0; if (debug>0) { printbonds(natom, nbonds, bonded, "\nDEBUG: 3. INSIDE nonbonds, bonded[][] array is:\n\n", 0, outlev, logFile); } // // in "nbmatrix", the values 1 (and 4) mean this pair of atoms will be included in the internal, non-bonded list // 0 ignored // set all nonbonds in nbmatrix to 1, except "1-1 interactions" (self interaction) for (i = 0; i0) { (void)fprintf(logFile, "bonded[ %d ][ %d ] = %d\n", bonded[i][j], k, bonded[bonded[i][j]][k] ); (void)fprintf(logFile, "nbonds[ %d ] = %d\n", bonded[bonded[i][j]][k], nbonds[bonded[bonded[i][j]][k]] ); } // validate the bonded[][] values before they used as indices in the for l-loop. if (bonded[i][j] < 0) { (void)fprintf(logFile, "%s: WARNING! The count of bonds, %d, to atom %d does not match the list of bonded atoms.\n\n", programname, nbonds[i], i); (void)fprintf(logFile, "%s: WARNING! bonded[%d][] = %d, %d, %d, %d, %d, nbonds=%d.\n\n", programname, i, bonded[i][0], bonded[i][1], bonded[i][2], bonded[i][3], bonded[i][4], nbonds[i]); errorcode |= 1; } if (bonded[ bonded[i][j] ][k] < 0) { (void)fprintf(logFile, "%s: WARNING! The count of bonds, %d, to atom %d does not match the list of bonded atoms.\n\n", programname, nbonds[bonded[i][j]], bonded[i][j]); (void)fprintf(logFile, "%s: WARNING! bonded[%d][] = %d, %d, %d, %d, %d, nbonds=%d.\n\n", programname, bonded[i][j], bonded[bonded[i][j]][0], bonded[bonded[i][j]][1], bonded[bonded[i][j]][2], bonded[bonded[i][j]][3], bonded[bonded[i][j]][4], nbonds[bonded[i][j]]); // gadzooks errorcode |= 2; } for (l=0; l0) { // print out distances for (j = i+1; j < to_atom; j++) { (void)fprintf(logFile, "i=%d, j=%d, distance[j]=%.3lf, distance[%2d]=%.3lf, isort[j]=%d\n", i, j, distance[j], isort[j], distance[isort[j]], isort[j]); } } // loop over the remaining atoms, from closest to furthest... // while on atom "i", loop over atoms "j_index", from "i+1" to "to_atom" for (int j_index = i+1; j_index < to_atom; j_index++) { // the isort array points to the indices sorted by distance j = isort[ j_index ]; // find the shortest distance dist = distance[ j ]; if (debug>0) { // print out distances (void)fprintf(logFile,"j_index=%d, j=%d, dist=%.3lf\n", j_index, j, dist); } // if distance from "i" to "j" is in range for their atom types, // set one of the atoms to which "i" is bonded to "j", and vice-versa. if (dist >= mindist[bond_index[i]][bond_index[j]] && dist <= maxdist[bond_index[i]][bond_index[j]]) { // Remember: int bonded[MAX_ATOMS][MAX_NBONDS]; if (nbonds[i] >= MAX_NBONDS || nbonds[j] >= MAX_NBONDS) { if (nbonds[i] >= MAX_NBONDS) { // bonded array for the i-th atom is full; return failure code here. fprintf( logFile, "%s: WARNING! Atom %d has too many bonds %d (%d is the maximum): ", programname, i+1, nbonds[i], MAX_NBONDS ); for(int k=0;k= MAX_NBONDS) { // bonded array for the j-th atom is full; return failure code here. fprintf( logFile, "%s: WARNING! Atom %d has too many bonds %d (%d is the maximum): ", programname, j+1, nbonds[j], MAX_NBONDS ); for(int k=0;k0) { // print out distances (void)fprintf(logFile,"Adding a bond between %d and %d (dist=%.3lf, mindist=%.3lf, maxdist=%.3lf)\n", i, j, dist, mindist[bond_index[i]][bond_index[j]], maxdist[bond_index[i]][bond_index[j]]); (void)fprintf(logFile," bonded[%d][ nbonds[%d]=%d ] = %d\n", i, i, nbonds[i], j); (void)fprintf(logFile," bonded[%d][ nbonds[%d]=%d ] = %d\n", j, j, nbonds[j], i); (void)fprintf(logFile," nbonds[%d]=%d\n", i, nbonds[i]); (void)fprintf(logFile," nbonds[%d]=%d\n", j, nbonds[j]); } } // dist is in bonding range for these atom types } // j } // i return errorcode; } // end of get bonds /*----------------------------------------------------------------------------*/ void printbonds(const int natom, const int nbonds[MAX_ATOMS], const int bonded[MAX_ATOMS][MAX_NBONDS], const char *message, const int B_print_all_bonds, const int outlev, FILE *logFile) { pr(logFile, "%s", message); for (int i = 0; i= LOGBASIC) pr(logFile, "1,4-interactions will be _ignored_ in the non-bonded internal energy calculation.\n\n"); } else if( outlev >= LOGMIN) { pr(logFile, "1,4-interactions will be _included_ in the non-bonded internal energy calculation.\n\n"); pr(logFile, "1,4-interaction energies will be will be scaled by a factor of %.2lf .\n\n", (double)scale_1_4); pr(logFile, "NOTE: Computed internal energies will differ from the standard AutoDock free energy function.\n\n"); } (void) fflush(logFile); } // end of print_1_4_message /* EOF */ src/autodock/dpftoken.h0000444000017400001520000001534312044032516013411 0ustar mpmgl/* $Id: dpftoken.h,v 1.36 2012/10/30 20:15:10 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /****************************************************************************** * Name: dpftoken.h * * Function: Define tokens for parsing DPFs (docking parameter files) * *Copyright (C) 2009 The Scripps Research Institute. All rights reserved. *----------------------------------------------------------------------------* * Author: Garrett Matthew Morris, The Scripps Research Institute * * Date: 02/28/1995 * *----------------------------------------------------------------------------* * Inputs: none * * Returns: nothing * * Globals: none * *----------------------------------------------------------------------------* * Modification Record * * Date Inits Comments * * 09/06/95 RSH GA/SW tokens added * * 02/28/95 GMM This header added * ******************************************************************************/ #ifndef DPF_TOKENS #define DPF_TOKENS enum DpfTokens { DPF_UNKNOWN = -1, DPF_NULL = 0, DPF_COMMENT , DPF_BLANK_LINE , DPF_FLD , DPF_MAP , DPF_MOVE , DPF_ABOUT , DPF_TRAN0 , DPF_AXISANGLE0 , DPF_NDIHE , DPF_DIHE0 , DPF_TSTEP , DPF_QSTEP , DPF_DSTEP , DPF_TRNRF , DPF_QUARF , DPF_DIHRF , DPF_FLEX , DPF_INTNBP_COEFFS , DPF_RT0 , DPF_RTRF , DPF_RUNS , DPF_CYCLES , DPF_ACCS , DPF_REJS , DPF_SELECT , DPF_OUTLEV , DPF_RMSTOL , DPF_TRJFRQ , DPF_TRJBEG , DPF_TRJEND , DPF_TRJOUT , DPF_TRJSEL , DPF_EXTNRG , DPF_CLUSTER , DPF_CLUSALL , DPF_RMSNOSYM , DPF_SCHEDGEOMETRIC , DPF_SCHEDLIN , DPF_RMSREF , DPF_INTELEC , DPF_SEED , DPF_INTNBP_REQM_EPS , DPF_WATCH , DPF_GAUSSTORCON , DPF_BARRIER , DPF_SHOWTORPEN , DPF_HARDTORCON , DPF_E0MAX , DPF_CHARMAP , DPF_RAMP_VDW_REPULSION , DPF_SIMANNEAL , DPF_GALS , DPF_SET_GA , DPF_SET_SW1 , DPF_SET_PSW1 , GA_pop_size , GA_num_generations , GA_num_evals , GA_window_size , GA_low , GA_high , GA_elitism , GA_mutation_rate , GA_crossover_rate , GA_Cauchy_alpha , GA_Cauchy_beta , SW_max_its , SW_max_succ , SW_max_fail , SW_rho , SW_lb_rho , LS_search_freq , DPF_LS , DPF_GS , DPF_ANALYSIS , DPF_TORSDOF , DPF_INVESTIGATE , DPF_LIG_NOT_INHIB , DPF_HOLLOW_OUT , DPF_COLINY , DPF_INCLUDE_1_4_INTERACTIONS , DPF_PARAMETER_LIBRARY , DPF_LIGAND_TYPES , DPF_UNBOUND , DPF_EPDB , DPF_TERMINATION , GA_CROSSOVER_MODE , DPF_POPFILE , DPF_SET_PATTERN , DPF_COMPUTE_UNBOUND_EXTENDED , DPF_FLEXRES , DPF_ELECMAP , DPF_DESOLVMAP , DPF_UNBOUND_INTNBP_COEFFS , DPF_RMSATOMS , DPF_CONFSAMPLER , DPF_REORIENT , DPF_QUATERNION0 , DPF_COPYRIGHT , DPF_WARRANTY , DPF_QUAT0 , DPF_PARAMETER_VERSION , DPF_UNBOUND_MODEL , PSW_TRANS_SCALE , PSW_ROT_SCALE , PSW_TORS_SCALE , GA_PROPORTIONAL_SELECTION , GA_TOURNAMENT_SELECTION , GA_BOLTZMAN_SELECTION , PSO_W_START , // the initializers are unnecessary so... PSO_W_END , PSO_TVMAX , PSO_QVMAX , PSO_RVMAX , PSO_C1 , PSO_C2 , PSO_K , PSO_NEIGHBORS_DYNAMIC , PSO_NEIGHBORS_SYMMETRIC , PSO_RANDOM_BY_DIMENSION , PSO_ADAPTIVE_VELOCITY , DPF_PSO_CONSTRICTION , //this is the no longer supported PSO implemented in autodock so far (5/2011) PSO_REGENERATE_AT_LIMIT , PSO_STAGE2CONSTRICTION , PSO_INTERPOLATE_AS_SCALARS , DPF_PSO_SSM , DPF_PARSWARMOPT , //this is the current PSO implemented in autodock (7/2011) GA_LINEAR_RANKING_SELECTION , DPF_RMSMODE , DPF_SCALE_EINTERMOL , DPF_OUTPUT_POP_STATS , DPF_OUTPUT_RESNUM_AS , DPF_SMOOTH , }; #endif /* EOF */ src/autodock/output_state.cc0000444000017400001520000000653711743373772014523 0ustar mpmgl/* $Id: output_state.cc,v 1.14 2012/04/17 23:08:42 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include "structs.h" #include "output_state.h" /* note: removed the not-so-portable file locking in favor of this read-noread method. * I do not believe this facility is used widely. M Pique, spring 2012 */ // WIN32 MinGW seems to lack fchmod, S_IRGRP, and S_IROTH #ifdef HAVE_FCHMOD #define PERM_BUSY 0 /* watch-file when not to be readable by monitoring process */ #define PERM_DONE S_IRUSR|S_IRGRP|S_IROTH /* watch-file when readable by monitoring process */ #else #define PERM_BUSY 0444 /* dont even try to fiddle with the permissions */ #endif /*----------------------------------------------------------------------------*/ void output_state( FILE *const fp, const State& S, const int ntor, const int istep, ConstReal energy, ConstReal eint, const char lastmove, const Boole B_watch, const char *const FN_watch, const char atomstuff[MAX_ATOMS][MAX_CHARS], const int natom, const Real crd[MAX_ATOMS][SPACE]) /*----------------------------------------------------------------------------*/ { // Writes state to fp (logFile) and optionally coords to "watch file" as pseudo-PDB. // This appears to be used only by simanneal. M Pique spring 2012 int i; int FD_watch; FILE *FP_watch; // note: state is printed as quaternion not axis-angle fprintf(fp, "state %d %c %f %f %lf %lf %lf %lf %lf %lf %lf\n", istep, lastmove, energy, eint, S.T.x, S.T.y, S.T.z, S.Q.x, S.Q.y, S.Q.z, S.Q.w ); for (i=0; i #endif #include #include #include #include "parse_PDBQT_line.h" extern FILE *logFile; int parse_PDBQT_line( const char line[LINE_LEN] ) /******************************************************************************/ /* Name: parse_PDBQT_line */ /* Function: Parse the PDBQ file line. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 11/06/93 */ /*----------------------------------------------------------------------------*/ /* Inputs: line */ /* Returns: integer token describing the keyword found. */ /* Globals: none. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 11/06/93 GMM Entered code. */ /******************************************************************************/ { int l, i, token = PDBQ_UNRECOGNIZED; char c[LINE_LEN]; if ((l = strindex(line, " ")) == -1) { l = strlen(line); } for (i=0; i= 4) { if ((strncmp(c,"rema",4)==0) || (strncmp(c,"user",4)==0)) { token = PDBQ_REMARK; } else if (strncmp(c,"root",4)==0) { token = PDBQ_ROOT; } else if (strncmp(c,"endr",4)==0) { token = PDBQ_ENDROOT; } else if (strncmp(c,"atom",4)==0) { token = PDBQ_ATOM; } else if (strncmp(c,"heta",4)==0) { token = PDBQ_HETATM; } else if ((strncmp(c,"tors",4)==0) && (strncmp(c,"torsdof",7)!=0)) { token = PDBQ_TORS; } else if ((strlen(c) >= 7) && (strncmp(c,"torsdof",7)==0)) { token = PDBQ_TORSDOF; } else if (strncmp(c,"tdof",4)==0) { token = PDBQ_TORSDOF; } else if (strncmp(c,"endt",4)==0) { token = PDBQ_ENDTORS; } else if (strncmp(c,"bran",4)==0) { token = PDBQ_BRANCH; } else if (strncmp(c,"endb",4)==0) { token = PDBQ_ENDBRANCH; } else if (strncmp(c,"cons",4)==0) { token = PDBQ_CONSTRAINT; } else if (strncmp(c,"begin_res",9)==0) { token = PDBQ_BEGIN_RES; } else if (strncmp(c,"end_res",7)==0) { token = PDBQ_END_RES; } else if (strncmp(c,"conect",6)==0) { token = PDBQ_CONECT; } else if (strncmp(c,"user",4)==0) { token = PDBQ_NULL; } } else { token = PDBQ_UNRECOGNIZED; } return( token ); } /* EOF */ src/autodock/parse_PDBQT_line.h0000444000017400001520000000210711435600464014652 0ustar mpmgl/* $Id: parse_PDBQT_line.h,v 1.4 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef PARSE_PDBQT_LINE #define PARSE_PDBQT_LINE #include "constants.h" #include "strindex.h" #include "PDBQT_tokens.h" int parse_PDBQT_line( const char line[LINE_LEN] ); #endif src/autodock/parse_dpf_line.cc0000444000017400001520000002607712044032516014715 0ustar mpmgl/* $Id: parse_dpf_line.cc,v 1.41 2012/10/30 20:15:10 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "parse_dpf_line.h" int parse_dpf_line( const char line[] ) /******************************************************************************/ /* Name: parse_dpf_line */ /* Function: Parse the docking parameter file line */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 19/05/94 */ /*----------------------------------------------------------------------------*/ /* Inputs: line */ /* Returns: integer token describing the keyword found, or -1 if unknown */ /* Globals: none. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 27 May 2010 M Pique length of keyword must match length of token */ /* 06/09/95 RSH Changed to an array implementation */ /* 19/05/94 GMM Entered code. */ /******************************************************************************/ { int j, i, token; char c[LINE_LEN]; const struct { const char *const lexeme; const int tokenvalue; } tokentable[] = {{"ligand", DPF_MOVE}, {"fld", DPF_FLD}, {"map", DPF_MAP}, {"move", DPF_MOVE}, {"about", DPF_ABOUT}, {"tran0", DPF_TRAN0}, {"quat0", DPF_QUAT0}, {"ndihe", DPF_NDIHE}, {"dihe0", DPF_DIHE0}, {"torsdof", DPF_TORSDOF}, {"tstep", DPF_TSTEP}, {"qstep", DPF_QSTEP}, {"dstep", DPF_DSTEP}, {"trnrf", DPF_TRNRF}, {"quarf", DPF_QUARF}, {"dihrf", DPF_DIHRF}, {"flex", DPF_FLEX}, {"intnbp_coeffs", DPF_INTNBP_COEFFS}, {"rt0", DPF_RT0}, {"rtrf", DPF_RTRF}, {"runs", DPF_RUNS}, {"cycles", DPF_CYCLES}, {"accs", DPF_ACCS}, {"rejs", DPF_REJS}, {"select", DPF_SELECT}, {"outlev", DPF_OUTLEV}, {"rmstol", DPF_RMSTOL}, {"trjfrq", DPF_TRJFRQ}, {"trjbeg", DPF_TRJBEG}, {"trjend", DPF_TRJEND}, {"trjout", DPF_TRJOUT}, {"trjsel", DPF_TRJSEL}, {"extnrg", DPF_EXTNRG}, {"cluster", DPF_CLUSTER}, {"write_all", DPF_CLUSALL}, {"write_all_cluster_members", DPF_CLUSALL}, {"charmap", DPF_CHARMAP}, {"rmsnosym", DPF_RMSNOSYM}, {"rmsref", DPF_RMSREF}, {"rmsmode", DPF_RMSMODE}, {"watch", DPF_WATCH}, {"geometric_schedule", DPF_SCHEDGEOMETRIC}, {"linear_schedule", DPF_SCHEDLIN}, {"schedule_linear", DPF_SCHEDLIN}, {"linsched", DPF_SCHEDLIN}, {"schedlin", DPF_SCHEDLIN}, {"intelec", DPF_INTELEC}, {"smooth", DPF_SMOOTH}, {"seed", DPF_SEED}, {"e0max", DPF_E0MAX}, {"simanneal", DPF_SIMANNEAL}, {"hardtorcon", DPF_HARDTORCON}, {"intnbp_r_eps", DPF_INTNBP_REQM_EPS}, {"gausstorcon", DPF_GAUSSTORCON}, {"barrier", DPF_BARRIER}, {"showtorpen", DPF_SHOWTORPEN}, {"ga_run", DPF_GALS}, {"gals_run", DPF_GALS}, {"do_gals", DPF_GALS}, {"set_ga", DPF_SET_GA}, {"set_sw1", DPF_SET_SW1}, {"set_psw1", DPF_SET_PSW1}, {"analysis", DPF_ANALYSIS}, {"ga_pop_size", GA_pop_size}, {"ga_num_generations", GA_num_generations}, {"ga_num_evals", GA_num_evals}, {"ga_window_size", GA_window_size}, {"ga_low", GA_low}, {"ga_high", GA_high}, {"ga_elitism", GA_elitism}, {"ga_mutation_rate", GA_mutation_rate}, {"ga_crossover_rate", GA_crossover_rate}, {"ga_cauchy_alpha", GA_Cauchy_alpha}, {"ga_cauchy_beta", GA_Cauchy_beta}, {"sw_max_its", SW_max_its}, {"sw_max_succ", SW_max_succ}, {"sw_max_fail", SW_max_fail}, {"sw_rho", SW_rho}, {"sw_lb_rho", SW_lb_rho}, {"psw_trans_scale", PSW_TRANS_SCALE}, {"psw_rot_scale", PSW_ROT_SCALE}, {"psw_tors_scale", PSW_TORS_SCALE}, {"do_local_only", DPF_LS}, {"ls_run", DPF_LS}, {"do_global_only", DPF_GS}, {"ga_only_run", DPF_GS}, {"ls_search_freq", LS_search_freq}, {"bin_energies_by_rmsd", DPF_INVESTIGATE}, {"investigate", DPF_INVESTIGATE}, {"ligand_is_not_inhibitor", DPF_LIG_NOT_INHIB}, {"include_1_4_interactions", DPF_INCLUDE_1_4_INTERACTIONS}, {"scale_eintermol", DPF_SCALE_EINTERMOL}, {"parameter_library", DPF_PARAMETER_LIBRARY}, {"parameter_file", DPF_PARAMETER_LIBRARY} , {"ligand_types", DPF_LIGAND_TYPES} , {"unbound", DPF_UNBOUND} , {"epdb", DPF_EPDB} , {"ga_termination_criterion", DPF_TERMINATION} , {"ga_termination", DPF_TERMINATION} , {"ga_crossover_mode", GA_CROSSOVER_MODE} , {"output_pop_file", DPF_POPFILE} , {"output_population_statistics", DPF_OUTPUT_POP_STATS} , {"output_resnum_as", DPF_OUTPUT_RESNUM_AS} , {"set_pattern", DPF_SET_PATTERN} , {"compute_unbound_extended", DPF_COMPUTE_UNBOUND_EXTENDED} , {"set_unbound_energy", DPF_UNBOUND} , {"flexible_residues", DPF_FLEXRES} , {"flexres", DPF_FLEXRES} , {"elecmap", DPF_ELECMAP} , {"desolvmap", DPF_DESOLVMAP} , {"unbound_intnbp_coeffs", DPF_UNBOUND_INTNBP_COEFFS} , {"rmsatoms", DPF_RMSATOMS} , {"confsampler", DPF_CONFSAMPLER} , {"reorient", DPF_REORIENT} , {"axisangle0", DPF_AXISANGLE0} , {"quaternion0", DPF_QUATERNION0} , {"copyright", DPF_COPYRIGHT} , {"warranty", DPF_WARRANTY} , {"autodock_parameter_version", DPF_PARAMETER_VERSION} , {"unbound_model", DPF_UNBOUND_MODEL} , {"unbound_energy", DPF_UNBOUND} , {"ga_proportional_selection", GA_PROPORTIONAL_SELECTION} , {"ga_linear_ranking_selection", GA_LINEAR_RANKING_SELECTION} , {"ga_tournament_selection", GA_TOURNAMENT_SELECTION} , {"ga_boltzman_selection", GA_BOLTZMAN_SELECTION} , {"pso_c1", PSO_C1} , {"pso_c2", PSO_C2} , {"pso_neighbors", PSO_K} , {"pso_k", PSO_K} // syns , {"pso_neighbors_symmetric", PSO_NEIGHBORS_SYMMETRIC} , {"pso_neighbors_dynamic", PSO_NEIGHBORS_DYNAMIC} , {"pso_w_start", PSO_W_START} , {"pso_w_end", PSO_W_END} , {"pso_tvmax", PSO_TVMAX} , {"pso_qvmax", PSO_QVMAX} , {"pso_rvmax", PSO_RVMAX} , {"pso_random_by_dimension", PSO_RANDOM_BY_DIMENSION} , {"pso_adaptive_velocity", PSO_ADAPTIVE_VELOCITY} , {"pso_stage2constriction", PSO_STAGE2CONSTRICTION} , {"pso_interpolate_as_scalars", PSO_INTERPOLATE_AS_SCALARS} , {"pso_regenerate_at_limit", PSO_REGENERATE_AT_LIMIT} , {"do_pso", DPF_PARSWARMOPT} , {"do_cpso", DPF_PARSWARMOPT} // syns #if defined(USING_COLINY) , {"coliny", DPF_COLINY} #endif }; // build guaranteed-terminated copy of the input line's first token into 'c' for (i=0; line[i]!='\0' && isspace(line[i]); i++) ; // skip leading blanks for (j=0; j<(int)sizeof(c) && line[i]!='\0' && !isspace(line[i]); i++, j++) { c[j] = line[i]; } c[j]='\0'; // assure termination token = DPF_UNKNOWN; /* return -1 if nothing is recognized. */ /* Recognize one character tokens */ if ((c[0]=='\n') || (c[0]=='\0')) { token = DPF_BLANK_LINE; } else if (c[0]=='#') { token = DPF_COMMENT; } else for (i=0; i<(int)(sizeof(tokentable)/sizeof(*tokentable)); i++) { /* Recognize token strings */ /*(void)fprintf(stderr,"i = %d, tokentable[i].lexeme = %s, tokentable[i].value = %d, c = %s\n",i,tokentable[i].lexeme,tokentable[i].tokenvalue,c);*/ // short match version: if (strncasecmp(tokentable[i].lexeme, c, j) == 0) { if (strcasecmp(tokentable[i].lexeme, c) == 0) { token = tokentable[i].tokenvalue; break; } } return(token); } /* EOF */ src/autodock/parse_dpf_line.h0000444000017400001520000000200611435600464014547 0ustar mpmgl/* $Id: parse_dpf_line.h,v 1.5 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef PARSE_DPF_LINE #define PARSE_DPF_LINE #include "constants.h" int parse_dpf_line( const char line[] ); #endif src/autodock/parse_param_line.cc0000444000017400001520000001015511535327035015241 0ustar mpmgl/* $Id: parse_param_line.cc,v 1.7 2011/03/08 04:18:37 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "parse_param_line.h" extern int debug; extern FILE *logFile; int parse_param_line( const char *const line) /******************************************************************************/ /* Name: parse_param_line */ /* Function: Parse the docking parameter file line */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 08/03/05 */ /*----------------------------------------------------------------------------*/ /* Inputs: line */ /* Returns: integer token describing the keyword found. */ /* Globals: none. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 08/03/05 GMM Entered code. */ /******************************************************************************/ { int j, i, token = PAR_; /* return -1 if nothing is recognized. */ char c[LINE_LEN]; // tokentablesize should be set to the length of the tokentable // const int tokentablesize = 7; const struct { const char *const lexeme; const int tokenvalue; } tokentable[] = {{"FE_coeff_vdW", PAR_VDW}, // 1 {"FE_coeff_hbond", PAR_HBOND}, // 2 {"FE_coeff_estat", PAR_ESTAT}, // 3 {"FE_coeff_desolv", PAR_DESOLV}, // 4 {"FE_coeff_tors", PAR_TORS}, // 5 {"FE_unbound_model", PAR_UNBOUND}, // 6 {"atom_par", PAR_ATOM_PAR} // 7 }; // 7 tokens // remember to set tokentablesize earlier c[0] = '\0'; for (j=0; ((line[j]!='\0')&&(line[j]!=' ')&&(line[j]!='\t')&&(line[j]!='\n')); j++) { //FIXME: check on j 0) { (void)fprintf(logFile,"%c",c[j]); } } if (debug > 0) { (void)fprintf(logFile,"\nj = %d\n",j); } /* Recognize one character tokens */ if ((c[0]=='\n') || (c[0]=='\0')) { token = PAR_NULL; } else if (c[0]=='#') { token = PAR_COMMENT; } /* Recognize token strings */ for (i=0; (i < tokentablesize) && (token == PAR_); i++) { if (debug > 0) { (void)fprintf(logFile,"i = %d, tokentable[i].lexeme = %s, tokentable[i].value = %d, c = %s\n",i,tokentable[i].lexeme,tokentable[i].tokenvalue,c); } if (strncasecmp(tokentable[i].lexeme, c, j) == 0) { token = tokentable[i].tokenvalue; } } return(token); } /* EOF */ src/autodock/parse_param_line.h0000444000017400001520000000201611435600464015077 0ustar mpmgl/* $Id: parse_param_line.h,v 1.4 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef PARSE_PAR_LINE #define PARSE_PAR_LINE #include "constants.h" int parse_param_line( const char *const line); #endif src/autodock/parse_trj_line.cc0000444000017400001520000000604211435600464014737 0ustar mpmgl/* $Id: parse_trj_line.cc,v 1.5 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "parse_trj_line.h" #include "trjtokens.h" int parse_trj_line( const char line[LINE_LEN] ) /******************************************************************************/ /* Name: parse_trj_line */ /* Function: Parse the trajectory file line */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 26/01/93 */ /*----------------------------------------------------------------------------*/ /* Inputs: line */ /* Returns: integer token describing the keyword found. */ /* Globals: none. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 26/01/93 GMM Entered code. */ /******************************************************************************/ { int l, i, token = -1 ; /* return -1 if nothing is recognized. */ char c[LINE_LEN]; l = strindex(line, " "); if (l == -1) l = strlen(line); for (i=0; i #endif #include #include #include "prClusterHist.h" #include "constants.h" extern FILE *logFile; void prClusterHist( const int ncluster, const int irunmax, ConstReal clus_rms_tol, const int num_in_clu[MAX_RUNS], const int cluster[MAX_RUNS][MAX_RUNS], const Real econf[MAX_RUNS], const Real clu_rms[MAX_RUNS][MAX_RUNS], const Real ref_rms[MAX_RUNS]) { Real etot = 0., eavg = 0.; register int Rank=0, j=0; int num_multi_mem_clu=0, ConfNum=0, Rank1=1; Real p_i = 0.0; Real N = 1.0; Real Information_entropy = 0.0; N = (Real) irunmax; (void)fprintf( logFile, "\n\n" ); (void)fprintf( logFile, "________________________________________________________________________________\n\n" ); (void)fprintf( logFile, "Number of distinct conformational clusters found = %d, out of %d runs,\nUsing an rmsd-tolerance of %.1f A\n\n\n", ncluster, irunmax, (double)clus_rms_tol ); (void)fprintf( logFile, "\tCLUSTERING HISTOGRAM\n" ); (void)fprintf( logFile, "\t____________________\n\n"); (void)fprintf( logFile, "________________________________________________________________________________\n"); (void)fprintf( logFile, " | | | | | \n" ); (void)fprintf( logFile, "Clus | Lowest | Run | Mean | Num | Histogram \n" ); (void)fprintf( logFile, "-ter | Binding | | Binding | in | \n" ); (void)fprintf( logFile, "Rank | Energy | | Energy | Clus| 5 10 15 20 25 30 35\n" ); (void)fprintf( logFile, "_____|___________|_____|___________|_____|____:____|____:____|____:____|____:___"); double U_internal_energy_summation = 0.0; double Q_partition_function = 0.0; /* */ double U_internal_energy = 0.0; double A_free_energy = 0.0; double S_entropy = 0.0; /* */ double this_energy = 0.0; double RT = Rcal * TK; // Loop over all the clusters for (Rank = 0; Rank < ncluster; Rank++) { Rank1 = Rank + 1; // Print the Cluster Rank (void)fprintf( logFile, "\n%4d |", Rank1); // Print the Lowest Binding Energy in this cluster if (econf[cluster[Rank][0]] > 999999.99) { (void)fprintf( logFile, "%+10.2e", econf[cluster[Rank][0]]); } else { (void)fprintf( logFile, "%+10.2f", econf[cluster[Rank][0]]); } // Print the number of the Run that found this docking (void)fprintf( logFile, " |%4d |", cluster[Rank][0]+1); // Calculate the proportion in this cluster, p_i p_i = (Real) num_in_clu[Rank] / N; // Add this cluster's contribution to the information entropy // using log to the base N, where N is the number of dockings, irunmax Information_entropy -= p_i * log( p_i ) / log( N ); // Print the Mean Binding Energy if (num_in_clu[Rank] > 1) { // There is are more than one dockings in this cluster. // Calculate the average energy of this cluster etot = 0.; for (j = 0; j < num_in_clu[Rank]; j++ ) { this_energy = econf[ cluster[Rank][j] ]; U_internal_energy_summation += this_energy * exp( -this_energy / RT ); Q_partition_function += exp( -this_energy / RT ); etot += this_energy; } eavg = etot / (Real)num_in_clu[Rank]; num_multi_mem_clu++; // Print the average energy of this cluster if (eavg > 999999.99) { (void)fprintf( logFile, "%+10.2e |", eavg ); } else { (void)fprintf( logFile, "%+10.2f |", eavg ); } } else { // There is only one docking in this cluster this_energy = econf[ cluster[Rank][0] ]; U_internal_energy_summation += this_energy * exp( -this_energy / RT ); Q_partition_function += exp( -this_energy / RT ); // Print the average energy of this cluster if (this_energy > 999999.99) { (void)fprintf( logFile, "%+10.2e |", this_energy); } else { (void)fprintf( logFile, "%+10.2f |", this_energy); } } // Print the Number in Cluster (void)fprintf( logFile, "%4d |", num_in_clu[Rank] ); // Print the Histogram // Print a '#' symbol for each member in this cluster for (j=0; j 0) { (void)fprintf( logFile, "\nNumber of multi-member conformational clusters found = %d, out of %d runs.\n\n", num_multi_mem_clu, irunmax ); } // Print the table of RMSD values for each docking result (void)fprintf( logFile, "\tRMSD TABLE\n" ); (void)fprintf( logFile, "\t__________\n\n"); (void)fprintf( logFile, "_____________________________________________________________________\n"); (void)fprintf( logFile, " | | | | | |\n"); (void)fprintf( logFile, "Rank | Sub- | Run | Binding | Cluster | Reference | Grep\n"); (void)fprintf( logFile, " | Rank | | Energy | RMSD | RMSD | Pattern\n"); (void)fprintf( logFile, "_____|______|______|___________|_________|_________________|___________\n" ); for (Rank = 0; Rank < ncluster; Rank++) { Rank1 = Rank + 1; ConfNum = 0; for (j=0; j 999999.99) { (void)fprintf( logFile, "%4d %4d %4d %+10.2e %8.2f %8.2f RANKING\n", Rank1, ConfNum, cluster[Rank][j]+1, econf[cluster[Rank][j]], ((j==0)?(0.):(clu_rms[Rank][j])), ref_rms[cluster[Rank][j]] ); } else { (void)fprintf( logFile, "%4d %4d %4d %+10.2f %8.2f %8.2f RANKING\n", Rank1, ConfNum, cluster[Rank][j]+1, econf[cluster[Rank][j]], ((j==0)?(0.):(clu_rms[Rank][j])), ref_rms[cluster[Rank][j]] ); } } /*j*/ //(void)fprintf( logFile, ".......................................................................\n" ); }/*Rank*/ (void)fprintf( logFile, "_______________________________________________________________________\n\n"); // Print the Information Entropy value at this rmstol clustering tolerance (void)fprintf( logFile, "\n\n\tINFORMATION ENTROPY ANALYSIS FOR THIS CLUSTERING\n" ); (void)fprintf( logFile, "\t________________________________________________\n" ); (void)fprintf( logFile, "\n\n" ); (void)fprintf( logFile, "Information entropy for this clustering = %4.2f (rmstol = %.2f Angstrom)\n", Information_entropy, clus_rms_tol ); (void)fprintf( logFile, "\n" ); (void)fprintf( logFile, "_______________________________________________________________________\n\n"); // Finish the calculation of the internal energy, U, which depends on the partition function, Q: U_internal_energy = (1. / Q_partition_function) * U_internal_energy_summation; // Calculate the free energy, A A_free_energy = -RT * log( Q_partition_function ); // Calculate the entropy, S S_entropy = -( A_free_energy - U_internal_energy ) / TK; // Print the Statistical Thermodyamics values (void)fprintf( logFile, "\n\tSTATISTICAL MECHANICAL ANALYSIS\n" ); (void)fprintf( logFile, "\t_______________________________\n" ); (void)fprintf( logFile, "\n\n" ); (void)fprintf( logFile, "Partition function, Q = %8.2f at Temperature, T = %.2f K\n", Q_partition_function, TK ); (void)fprintf( logFile, "Free energy, A ~ %8.2f kcal/mol at Temperature, T = %.2f K\n", A_free_energy, TK ); (void)fprintf( logFile, "Internal energy, U = %8.2f kcal/mol at Temperature, T = %.2f K\n", U_internal_energy, TK ); (void)fprintf( logFile, "Entropy, S = %8.2f kcal/mol/K at Temperature, T = %.2f K\n", S_entropy, TK ); (void)fprintf( logFile, "\n" ); (void)fprintf( logFile, "_______________________________________________________________________\n\n"); fflush( logFile ); } /* EOF */ src/autodock/prClusterHist.h0000444000017400001520000000253311451462773014424 0ustar mpmgl/* $Id: prClusterHist.h,v 1.7 2010/10/01 22:51:39 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef PRCLUSTERHIST #define PRCLUSTERHIST #include "constants.h" void prClusterHist(const int ncluster, const int irunmax, ConstReal clus_rms_tol, const int num_in_clu[MAX_RUNS], const int cluster[MAX_RUNS][MAX_RUNS], const Real econf[MAX_RUNS], const Real clu_rms[MAX_RUNS][MAX_RUNS], const Real ref_rms[MAX_RUNS]); #endif src/autodock/prInitialState.cc0000444000017400001520000000605412013555435014676 0ustar mpmgl/* $Id: prInitialState.cc,v 1.17 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include "prInitialState.h" #include "writePDBQT.h" extern int keepresnum; extern FILE *logFile; void prInitialState( const EnergyBreakdown *p_eb, const int natom, const int true_ligand_atoms, const Real crd[MAX_ATOMS][SPACE], const char atomstuff[MAX_ATOMS][MAX_CHARS], const int type[MAX_ATOMS], EnergyComponent peratomE[MAX_ATOMS], const Real charge[MAX_ATOMS], const int ligand_is_inhibitor, const Boole B_have_flexible_residues, const Unbound_Model ad4_unbound_model ) { char *descriptor = "INITIAL STATE: "; register int i = 0; int a = 0; Real emap_total = 0.0; Real elec_total = 0.0; Real emap_flexres_total = 0; Real elec_flexres_total = 0; pr( logFile, "\n\t\t%s\n\t\t______________\n\n\n", descriptor ); pr( logFile, "%sUSER Transformed Initial Coordinates\n", descriptor ); for (i = 0; i < natom; i++) { if (keepresnum > 0) print_PDBQT_atom_resstr( logFile, descriptor, i, atomstuff[i], crd, 1.0, 0.0, charge[i], "", "\n"); else print_PDBQT_atom_resnum( logFile, descriptor, i, atomstuff[i], 0, crd, 1.0, 0.0, charge[i], "", "\n"); } /* i */ pr( logFile, "%sTER\n\n\n", descriptor ); pr( logFile, "\t\tINITIAL ENERGY BREAKDOWN\n" ); pr( logFile, "\t\t________________________\n" ); pr( logFile, "\n\nEnergy of starting position of Small Molecule by atom: \n\n" ); print_atomic_energies( natom, atomstuff, type, peratomE, charge ); for (a=0; a #endif #include #include #include #include #include "prTorConList.h" /* * Number of columns for torsion profile output. * Keep NCOLS less than 72, to ensure whole line * fits into 80 columns. */ #define NCOLS 64 /* Number of rows for torsion profile output. */ #define NROWS 16 #define AddNewHardCon(iCon,low,upp) F_TorConRange[i][iCon][LOWER]=low;F_TorConRange[i][iCon][UPPER]=upp extern FILE *logFile; void prTorConList( const int ntor, const Boole B_isTorConstrained[MAX_TORS], const unsigned short US_torProfile[MAX_TORS][NTORDIVS], /* not const */ Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], /* not const */ int N_con[MAX_TORS]) { char graph[NROWS][LINE_LEN]; int col = 0; register int i = 0; int iCon = 0; int inc; int j = 0; int jncol216; int jncol2; int N_ConChecks; Real lower; Real upper; unsigned short US_row = 0; unsigned short US_yscale; jncol2 = (int)((Real)NCOLS / 2. - 2.); jncol216 = jncol2 - 16; pr( logFile, UnderLine ); pr( logFile, "\n\nTorsion Constraint List\n"); pr( logFile, "_______________________\n\n"); for (i=0; i= 0; j--) { pr(logFile, "%5uhd |%s\n", US_yscale*(unsigned short)j, graph[j]); } pr( logFile,"------|"); for (j=0;j [%d]",j,jncol2); */ } pr(logFile,"0"); flushLog; for (j=0; j [%d]",j,jncol2); */ } pr(logFile,"180\n "); flushLog; for (j=0; j [%d]",j,jncol2); */ } pr(logFile," Relative Torsion Angle / degrees\n\n"); pr(logFile,"\n\nTors\tAngle\tDegs\tPenalty\n"); pr(logFile,"____\t_____\t_____\t_______\n\n"); for (j=0; j 180.) { AddNewHardCon( j, lower, 180. ); iCon = N_con[i] + 1; if ( iCon < MAX_TOR_CON ) { pr(logFile,"Splitting requested constraint into two, since upper value exceeds 180.deg.\n"); lower = -180.; upper -= -360.; pr(logFile,"Placing %.1f into lower and %.1f into upper limits of HardCon %d\n",lower,upper,N_con[i]+1); F_TorConRange[i][N_con[i]][LOWER]=lower; F_TorConRange[i][N_con[i]][UPPER]=upper; N_con[i] = iCon; } else { pr(logFile,"I attempted to split the requested constraint %d into two, since the upper value exceeded 180.deg.\n",j+1); pr(logFile,"\n\nBut I'm sorry, you can only have %d (=MAX_TOR_CON) torsion constraints.\nIf you need more, change the \"#define MAX_TOR_CON\" line in \"constants.h\".\n\n",MAX_TOR_CON); } } else { AddNewHardCon( j, lower, upper ); } }/*j*/ for (j=0; j #endif #include #include #include #include #include "printEnergies.h" #include "constants.h" extern FILE *logFile; extern FILE *stateFile; extern int write_stateFile; static inline void print1000(FILE *file, ConstReal x) { pr(file, ((fabs((x)) >= 0.0) && ((fabs(x)) <= 1000.)) ? "%+7.2f" : "%+11.2e" , (x)); } static inline void print1000_no_sign(FILE *const file, const double x) { pr(file, ((fabs((x)) >= 0.01) && ((fabs(x)) <= 1000.)) ? "%7.2f" : "%11.2e" , (x)); } void print_molar(FILE *const file, const double x) { // 1e-3 <= x < 1 mM millimolar // 1e-6 <= x < 1e-3 uM micromolar // 1e-9 <= x < 1e-6 nM nanomolar // 1e-12 <= x < 1e-9 pM picomolar // 1e-15 <= x < 1e-12 fM femtomolar // 1e-18 <= x < 1e-15 aM attomolar // 1e-21 <= x < 1e-18 zM zeptomolar // 1e-24 <= x < 1e-21 yM yottomolar // x < 1e-24 sub-yottomolar if ((fabs((x)) > 1e-3) && ((fabs(x)) <= 1.)) { pr(file, "%7.2f mM (millimolar)", x*1e3); } else if ((fabs((x)) > 1e-6) && ((fabs(x)) <= 1e-3)) { pr(file, "%7.2f uM (micromolar)", x*1e6); } else if ((fabs((x)) > 1e-9) && ((fabs(x)) <= 1e-6)) { pr(file, "%7.2f nM (nanomolar)", x*1e9); } else if ((fabs((x)) > 1e-12) && ((fabs(x)) <= 1e-9)) { pr(file, "%7.2f pM (picomolar)", x*1e12); } else if ((fabs((x)) > 1e-15) && ((fabs(x)) <= 1e-12)) { pr(file, "%7.2f fM (femtomolar)", x*1e15); } else if ((fabs((x)) > 1e-18) && ((fabs(x)) <= 1e-15)) { pr(file, "%7.2f aM (attomolar)", x*1e18); } else if ((fabs((x)) > 1e-21) && ((fabs(x)) <= 1e-18)) { pr(file, "%7.2f zM (zeptomolar)", x*1e21); } else if ((fabs((x)) > 1e-24) && ((fabs(x)) <= 1e-21)) { pr(file, "%7.2f yM (yottomolar)", x*1e24); } else { pr(file, "%11.2e M (molar)", x); } } void printEnergies( const EnergyBreakdown *const eb, const char *const prefixString, const int ligand_is_inhibitor, ConstReal emap_total, ConstReal elec_total, const Boole B_have_flexible_residues, ConstReal emap_flexres_total, ConstReal elec_flexres_total, const Unbound_Model ad4_unbound_model ) { Real Ki = 1.0; // equilibrium: E + I <=> EI // binding: E + I -> EI K(binding), Kb // dissociation: EI -> E + I K(dissociation), Kd // // 1 // K(binding) = --------------- // K(dissociation) // so: // ln K(binding) = -ln K(dissociation) // ln Kb = -ln Kd // Ki = dissociation constant of the enzyme-inhibitor complex = Kd // [E][I] // Ki = ------ // [EI] // so: // ln Kb = -ln Ki // deltaG(binding) = -R*T*ln Kb // deltaG(inhibition) = R*T*ln Ki // // Binding and Inhibition occur in opposite directions, so we // lose the minus-sign: deltaG = R*T*lnKi, _not_ -R*T*lnKi // => deltaG/(R*T) = lnKi // => Ki = exp(deltaG/(R*T)) if (eb->deltaG < 0.0) { Ki = exp((eb->deltaG*1000.)/(Rcal*TK)); } if (strncmp(prefixString, "UNBOUND", 7) != 0 ) { pr( logFile, "%sEstimated Free Energy of Binding = ", prefixString); print1000(logFile, eb->deltaG); pr( logFile, " kcal/mol [=(1)+(2)+(3)-(4)]\n"); if (eb->deltaG < 0.0) { if (ligand_is_inhibitor == 1) { pr( logFile, "%sEstimated Inhibition Constant, Ki = ", prefixString); } else { pr( logFile, "%sEstimated Dissociation Constant, Kd = ", prefixString); } // print1000_no_sign(logFile, Ki); print_molar(logFile, Ki); pr( logFile, " [Temperature = %.2f K]\n", TK); } pr( logFile, "%s\n", prefixString); } // convenience function: #define item(label, term) pr(logFile, "%s%s", prefixString, label),\ print1000(logFile, term),\ pr(logFile, " kcal/mol\n") item("(1) Final Intermolecular Energy = ", eb->e_inter); if(B_have_flexible_residues) { item(" Moving Ligand-Fixed Receptor = ", eb->e_inter_moving_fixed); item(" vdW + Hbond + desolv Energy = ", emap_total); item(" Electrostatic Energy = ", elec_total); item(" Moving Ligand-Moving Receptor = ", eb->e_inter_moving_moving); item(" vdW + Hbond + desolv Energy = ", emap_flexres_total); item(" Electrostatic Energy = ", elec_flexres_total); } else { item(" vdW + Hbond + desolv Energy = ", emap_total); item(" Electrostatic Energy = ", elec_total); } item("(2) Final Total Internal Energy = ", eb->e_intra); if(B_have_flexible_residues) { item(" Internal Energy Ligand = ", eb->e_intra_lig); item(" Internal Moving-Fixed Receptor = ", eb->e_intra_moving_fixed_rec); item(" Internal Moving-Moving Receptor = ", eb->e_intra_moving_moving_rec); } item("(3) Torsional Free Energy = ", eb->e_torsFreeEnergy); switch(ad4_unbound_model){ // in AutoDock 4.2, the default unbound model is "unbound is same as bound" case Unbound_Default: case Unbound_Same_As_Bound: default: item("(4) Unbound System's Energy [=(2)] = ", eb->e_unbound_internal_FE); break; case User: case Extended: case Compact: item("(4) Unbound System's Energy = ", eb->e_unbound_internal_FE); break; } pr( logFile, "%s\n", prefixString); pr( logFile, "%s\n", prefixString); } #undef item void printStateEnergies( const EnergyBreakdown *const eb, const char *const prefixString, const int ligand_is_inhibitor ) { // Real deltaG = 0.0; Real Ki = 1.0; // Real RJ = 8.31441; // in J/K/mol, Gas Constant, Atkins Phys.Chem., 2/e Real Rcal = 1.9871917; // in cal/K/mol, Gas Constant, RJ/4.184 Real TK = 298.15; // Room temperature, in K // equilibrium: E + I <=> EI // binding: E + I -> EI K(binding), Kb // dissociation: EI -> E + I K(dissociation), Kd // // 1 // K(binding) = --------------- // K(dissociation) // so: // ln K(binding) = -ln K(dissociation) // ln Kb = -ln Kd // Ki = dissociation constant of the enzyme-inhibitor complex = Kd // [E][I] // Ki = ------ // [EI] // so: // ln Kb = -ln Ki // deltaG(binding) = -R*T*ln Kb // deltaG(inhibition) = R*T*ln Ki // // Binding and Inhibition occur in opposite directions, so we // lose the minus-sign: deltaG = R*T*lnKi, _not_ -R*T*lnKi // => deltaG/(R*T) = lnKi // => Ki = exp(deltaG/(R*T)) if (eb->deltaG < 0.0) { Ki = exp((eb->deltaG*1000.)/(Rcal*TK)); } pr(stateFile, "\t\t"); print1000(stateFile, eb->deltaG); pr(stateFile, "\n"); if (eb->deltaG < 0.0) { if (ligand_is_inhibitor == 1) { pr(stateFile, "\t\t"); print1000_no_sign(stateFile, Ki); pr(stateFile, "\n"); } else { pr(stateFile, "\t\t"); print1000_no_sign(stateFile, Ki); pr(stateFile, "\n"); } pr(stateFile, "\t\t%.2f\n", TK); //temperature in K } pr(stateFile, "\t\t"); print1000(stateFile, eb->e_inter); pr(stateFile, "\n"); pr(stateFile, "\t\t"); print1000(stateFile, eb->e_intra); pr(stateFile, "\n"); pr(stateFile, "\t\t"); print1000(stateFile, eb->e_torsFreeEnergy); pr(stateFile, "\n"); } // EOF src/autodock/printEnergies.h0000444000017400001520000000311011741743022014406 0ustar mpmgl/* $Id: printEnergies.h,v 1.14 2012/04/13 06:22:10 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef PRINTENERGIES #define PRINTENERGIES #include "autocomm.h" #include "constants.h" #include "structs.h" void printEnergies( const EnergyBreakdown *const eb, const char *prefixString, const int ligand_is_inhibitor, ConstReal emap_total, ConstReal elec_total, const Boole B_have_flexible_residues, ConstReal emap_flexres_total, ConstReal elec_flexres_total, const Unbound_Model ad4_unbound_model); void printStateEnergies( const EnergyBreakdown *eb, const char *const prefixString, const int ligand_is_inhibitor); #endif src/autodock/print_atomic_energies.cc0000444000017400001520000000374412013555435016316 0ustar mpmgl/* $Id: print_atomic_energies.cc,v 1.7 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "print_atomic_energies.h" extern FILE *logFile; /*----------------------------------------------------------------------------*/ void print_atomic_energies( const int natom, const char atomstuff[MAX_ATOMS][MAX_CHARS], const int type[MAX_ATOMS], const EnergyComponent peratomE[MAX_ATOMS], const Real charge[MAX_ATOMS] ) /*----------------------------------------------------------------------------*/ { char rec[16]; fprintf( logFile, "Small Molecule Atom Non-bonded Electrostatic Partial\n" ); fprintf( logFile, "Atom & Residue Type Energy Energy Charge\n" ); fprintf( logFile, "______________ ____ ___________ _____________ ______\n" ); for (int i = 0; i < natom; i++) { strncpy( rec, &atomstuff[i][6], (size_t)14 ); fprintf( logFile, "%.14s %1d %+11.2f %+11.2f %+6.3f\n", rec, (type[i]+1), peratomE[i].vdW_Hb+peratomE[i].desolv, peratomE[i].elec, charge[i] ); } } /* EOF */ src/autodock/print_atomic_energies.h0000444000017400001520000000244412013555435016154 0ustar mpmgl/* $Id: print_atomic_energies.h,v 1.7 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef PRINT_ATOMIC_ENERGIES #define PRINT_ATOMIC_ENERGIES #include "constants.h" #include "structs.h" void print_atomic_energies(const int natom, const char atomstuff[MAX_ATOMS][MAX_CHARS], const int type[MAX_ATOMS], const EnergyComponent peratomE[MAX_ATOMS], const Real charge[MAX_ATOMS] ); #endif src/autodock/print_avsfld.cc0000444000017400001520000000447511435600464014442 0ustar mpmgl/* $Id: print_avsfld.cc,v 1.7 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "print_avsfld.h" #include "autocomm.h" void print_avsfld( FILE *const logFile, const int veclen, const int natom, const int nframe, const int offset[VECLENMAX], const int stride, const char *const label, const char *const filename ) { int i; fprintf( logFile, "AVSFLD: # AVS field file\n" ); fprintf( logFile, "AVSFLD: #\n" ); fprintf( logFile, "AVSFLD: # Created by AutoDock\n" ); fprintf( logFile, "AVSFLD: #\n" ); fprintf( logFile, "AVSFLD: ndim=2 # number of dimensions in the field\n" ); fprintf( logFile, "AVSFLD: nspace=1 # number of physical coordinates\n" ); fprintf( logFile, "AVSFLD: veclen=%-9d # vector size\n", veclen ); fprintf( logFile, "AVSFLD: dim1=%-11d # atoms\n", natom ); fprintf( logFile, "AVSFLD: dim2=%-11d # conformations\n", nframe ); fprintf( logFile, "AVSFLD: data=Real # data type (byte,integer,Real,double)\n" ); fprintf( logFile, "AVSFLD: field=uniform # field coordinate layout\n" ); fprintf( logFile, "AVSFLD: label= %s\n", label ); for (i=0; i #include #include #ifdef HAVE_CONFIG_H # include #endif #include "printdate.h" // this source file is shared by AutoDock and AutoGrid void printdate( FILE *const fp, const int flag ) { time_t tn; /* tn = "time_now" */ char *StringTimeDate; struct tm *ts; tn = time( &tn ); ts = localtime( &tn ); if (flag==1) { fprintf(fp, "%d:%02d %02d\" %s, %02d/%02d/%4d\n", ( (ts->tm_hour > 12) ? (ts->tm_hour-12) : ts->tm_hour ), ts->tm_min, ts->tm_sec, ( (ts->tm_hour >= 12) ? "p.m." : "a.m." ), (ts->tm_mon + 1), ts->tm_mday, 1900+ts->tm_year ); } else if (flag==2) { StringTimeDate = ctime( &tn ); fprintf(fp, "%s", StringTimeDate); } else { fprintf(fp, "%d:%02d %02d\" %s\n", ( (ts->tm_hour > 12) ? (ts->tm_hour-12) : ts->tm_hour ), ts->tm_min, ts->tm_sec, ( (ts->tm_hour >= 12) ? "pm" : "am" ) ); } } /* EOF */ src/autodock/printdate.h0000444000017400001520000000216411743166062013577 0ustar mpmgl/* $Id: printdate.h,v 1.5 2012/04/17 04:06:10 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ // this source file is shared by AutoDock and AutoGrid #ifndef PRINTDATE #define PRINTDATE #include "autocomm.h" void printdate( FILE *const fp, const int flag ); #endif src/autodock/printhms.cc0000444000017400001520000000271411744135732013611 0ustar mpmgl/* $Id: printhms.cc,v 1.9 2012/04/20 01:28:58 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "printhms.h" extern FILE *logFile; void printhms( const Real t ) { int h, m; Real T, s; Real min = 60., hrs = 3600.; h = (int)(t/hrs); T = t - ((Real)h)*hrs; m = (int)(T/min); s = T - ((Real)m)*min; if (h == 0) { if (m == 0) fprintf(logFile, "%.2fs", s ); else fprintf(logFile, "%dm %05.2fs", m, s ); } else { fprintf(logFile, "%dh %02dm %05.2fs", h, m, s ); } } /* EOF */ src/autodock/printhms.h0000444000017400001520000000174611744135732013457 0ustar mpmgl/* $Id: printhms.h,v 1.8 2012/04/20 01:28:58 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef PRINTHMS #define PRINTHMS #include "typedefs.h" void printhms( const Real t ); #endif src/autodock/pso.cc0000666000017400001520000003377212037046154012557 0ustar mpmgl#include "pso.h" #include "ranlib.h" #include "support.h" // for evalmode and rep_constants #include extern Eval evaluate; // MP - the following static vars should be put in the class... static Boole init_links; static float prevBestE; static float prevE[PSO_S_MAX]; // E array for particles in previous static float curE[PSO_S_MAX]; // E array for particles in current step inline float Norm(float *x, int n) { float s = 0; for(int i=0;i0 if(_Pi == NULL) { #define bool(i) ((i)?"true":"false") pr(logFile, "PSO max_generations = %d\n", max_generations); pr(logFile, "PSO max_evaluations = %d\n", max_evals); pr(logFile, "PSO size = %d\n", size); if(outlev>LOGBASIC){ pr(logFile, "PSO w_start = %.2f\n", pso_options.pso_w_start); pr(logFile, "PSO w_end = %.2f\n", pso_options.pso_w_end); pr(logFile, "PSO c1 = %.2f\n", pso_options.c1); pr(logFile, "PSO c2 = %.2f\n", pso_options.c2); pr(logFile, "PSO K = %d\n", pso_options.pso_K); pr(logFile, "PSO neighbors_dynamic = %s\n", bool(pso_options.pso_neighbors_dynamic)); pr(logFile, "PSO neighbors_symmetric = %s\n", bool(pso_options.pso_neighbors_symmetric)); pr(logFile, "PSO random_by_dimension = %s\n", bool(pso_options.pso_random_by_dimension)); pr(logFile, "PSO adaptive_velocity = %s\n", bool(pso_options.pso_adaptive_velocity)); pr(logFile, "PSO regenerate_at_limit = %s\n", bool(pso_options.pso_regenerate_at_limit)); pr(logFile, "PSO stage2constriction = %s\n", bool(pso_options.pso_stage2constriction)); pr(logFile, "PSO interpolate_as_scalars = %s\n", bool(pso_options.pso_interpolate_as_scalars)); } fprintf(logFile, "PSO Allocate initial velocity of particles...\n"); _Pi = new Population(Pop); // copy of Pop (? MP) pop_size = Pop.num_individuals(); pr(logFile, "PSO pop_size = %d\n", pop_size); // MP debug best = 0; for(unsigned int i = 1; i < pop_size; i++) if( (*_Pi)[i].value(Normal_Eval) < (*_Pi)[best].value(Normal_Eval) ) best = i; _Pg = new Individual( (*_Pi)[best] ); // allocate velocity v = new float * [pop_size]; for(unsigned int i=0; i < pop_size; i++) { v[i] = new float [size]; } // initial velocity of particles for(unsigned int i = 0; i < pop_size; i++) { for(j = 0; j < size; j++) { v[i][j] = random_range(vmin[j], vmax[j]); } } // MP: note that with adaptive velocity, the BIG will prevent the // first velocity update from occurring for(unsigned int i = 0; i < pop_size; i++) prevE[i] = curE[i] = BIG; // initially unfavorable if(outlev>LOGRUNV) { pr(logFile, "PSO Initial velocity V:\n"); for(unsigned int i=0;i0 ? (float)generations / max_generations : 0; e_ratio = max_evals>0 ? (float)evaluate.evals() / max_evals : 0; ratio = max(g_ratio, e_ratio); if(pso_options.pso_stage2constriction && ratio>0.8) { // Huameng: Incorporate stage 2 constriction PSO pso_w = 0.1; c1 = 6.05; c2 = 6.05; } else pso_w = w_end +(w_start - w_end) * (1.0 - ratio); // Set shorthand names for: best for each indiv, best individual in pop, best in neighborhood Population &Pi = (Population &)(*_Pi); Individual &Pg = (Individual &)(*_Pg); Individual &nbBest = (Individual &)(*_Pg); //double piBestE[pop_size]; // E array for personal Best // set prevE from curE (previous move) for(unsigned int i=0;i prevBestE) { if(outlev>LOGRUNV) { // DEBUG MP fprintf(logFile, "PSO init_links Pg= %.2f prevBestE= %.2f\n", Pg.value(Normal_Eval) , prevBestE); } init_links=TRUE; } for(unsigned int i = 0; i < pop_size; i++ ) { curE[i] = Pop[i].value(Normal_Eval); // update Pi from Pop if( Pop[i].value(Normal_Eval) < Pi[i].value(Normal_Eval) ) Pi[i] = Pop[i]; // assert energy of Pi[i] <= energy of Pop[i] } // set Global Best Pg, which points to _Pg best = 0; for(unsigned int i = 1; i < pop_size; i++ ) { if( Pi[i].value(Normal_Eval) < Pi[best].value(Normal_Eval) ) { best = (int)i; } } Pg = Pi[best]; prevBestE=Pg.value(Normal_Eval); // assert energy of Pg <= energy of Pi[*] <= energy of Pop[*] // set up or modify neighborhood lists // dynamic option remakes neighborhoods if Pi not improved // this dynamic neighborhood is from the "other" PSO code // if the entire population is the neighborhood, this table is not used if (init_links && pso_K<(int)pop_size) { //Who informs who, at random // MP:note these are asymmetric links - unlike Huamengs I think for (unsigned int s=0; s=prevE[i]) { v[i][j] = pso_w * v[i][j] + c1 * r1 * (Pi[i].phenotyp.gread(j).real - curVal) + c2 * r2 * (nbBest.phenotyp.gread(j).real - curVal); } // MP TODO handle quat and torsion velocities better // verify and restrict the new velocity component if(v[i][j] > vmax[j]) v[i][j] = vmax[j]; else if(v[i][j] < vmin[j]) v[i][j] = vmin[j]; } // next dim } // end compute velocity // update position (translation, rotation, torsions) Pop[i] of each particle for(unsigned int i = 0; i < pop_size; i++) { for(j = 0; j < size; j++) { curVal = Pop[i].phenotyp.gread(j).real; // wrap torsions (MP not sure if ever necessary...) if(is_conformation_index(j)) curVal=WrpModRad(curVal); // apply velocity newVal = curVal + v[i][j]; // wrap torsions // and verify new translation value is within bounds // MP: note that only translation has a bound - // quaternions and torsions wrap // (for quaternions, in ways we are ignoring here). if(is_conformation_index(j)) newVal=WrpModRad(newVal); else if( is_translation_index(j) && (newVal < xmin[j] || newVal > xmax[j]) ) { if(pso_options.pso_regenerate_at_limit) { // regenerate at random xyz - do not // change orientation or torsions for now if(outlev>LOGRUNV) fprintf(logFile, "PSO [%d] hit limit[%c] (%.2f,%.2f,%.2f) ", i, "XYZ"[j], Pop[i].phenotyp.gread(0).real, Pop[i].phenotyp.gread(1).real, Pop[i].phenotyp.gread(2).real); for(int d=0;d<3;d++) { Pop[i].phenotyp.write( random_range(xmin[d], xmax[d]), d); } if(outlev>LOGRUNV) fprintf(logFile, "regen at (%.2f,%.2f,%.2f)\n", Pop[i].phenotyp.gread(0).real, Pop[i].phenotyp.gread(1).real, Pop[i].phenotyp.gread(2).real); break; // end of this individual move } else { // if not regenerate at random, // simply clamp this translation component if(newVal < xmin[j]) newVal=xmin[j]; else if (newVal > xmax[j]) newVal=xmax[j]; } } // MP TODO handle quat and torsion accumulation better // update x,y,z, quaternion, torsion of particle i Pop[i].phenotyp.write(newVal, j); } // next dim // must always normalize Quaternion after modifying its components Quat q = Pop[i].phenotyp.readQuat(); Pop[i].phenotyp.writeQuat( normQuat( q )); Pop[i].inverse_mapping(); // MP@@ copy phenotype to genotype (may not be necc) } // end update position // Update personal best Pi after this swarm search generation. // Find the best in Pop after this swarm search generation. // Note each could be better or worse than former best, stored in Pg // This 'best' index will be used by a subsequent call to LocalSearch, // see below. M Pique June 2011 best = 0; Pop_best_value = BIG; for(unsigned int i = 0; i < pop_size; i++) { double piCurE = Pop[i].value(Normal_Eval); if(piCurE < Pop_best_value) { best = i; Pop_best_value = piCurE; } // Update Pi, personal Best in history if(piCurE < Pi[i].value(Normal_Eval)) { Pi[i] = Pop[i]; } } generations++; #ifdef SWARM_ANALYSIS // comments out the swarm analysis -Huameng float Pop_avg = 0; float Pi_avg = 0; float v_avg = 0; for(i = 0; i < pop_size;i++) { Pop_avg += Pop[i].value(Normal_Eval); Pi_avg += Pi[i].value(Normal_Eval); v_avg += Norm(v[i], size); } Pop_avg /= pop_size; Pi_avg /= pop_size; v_avg /= pop_size; float diff[50]; float dist = 0; int k; int count = 0; for(i = 0; i < pop_size-1; i++) { for(j = i+1;j < pop_size; j++) for(k = 0; k < size; k++) diff[k] = Pop[i].phenotyp.gread(k).real - Pop[j].phenotyp.gread(k).real; dist += Norm(diff, size); count++; } dist /= count; #endif /* SWARM_ANALYSIS */ // Output PSO statistics if(outputEveryNgens > 0 && (generations % outputEveryNgens == 0||generations==1)) { //pr(logFile, "%d %8d %10.2f %10.2f %10.2f %6.2f %8.2f\n", generations, evaluate.evals(), Pg.value(Normal_Eval), Pop_avg, Pi_avg, w, v_avg); //ORIG pr(logFile, "%8d %10ld %10.2f \n", generations, evaluate.evals(), Pg.value(Normal_Eval)); fflush(logFile); } //pr(logFile, "%8d\t%6d\t%6.3f\t%6.3f\t%6.3f\n", generations, evaluate.evals(), Pop_best_value, Pg.value(Normal_Eval), dist); //pr(logFile, "%6d\t%6d\t%6.3f\t%6.3f\n\n", generations, evaluate.evals(), Pop_best_value, Pg.value(Normal_Eval)); //fflush(logFile); return (0); } int ParticleSwarmGS::localsearch(Population &Pop, Local_Search *local_method, int outlev, FILE * logFile) { // does local search (unconditonally) on "best" (index) indiv, which may not be historic best // Set shorthand names for best for each indiv, best individual in pop Population &Pi = (Population &)(*_Pi); Individual &Pg = (Individual &)(*_Pg); if(local_method == NULL) return(-1); if(best<0||(unsigned)best>=Pop.num_individuals()) { stop("PSO LocalSearch bad best value"); } // MP DEBUG 2011 if(outlev>LOGRUNV) (void)fprintf( logFile, "PSO LS only Pop[best=%d] was %f\n", best, Pop[best].value(Normal_Eval)); // If local seach method is defined, apply local search local_method->search(Pop[best]); if(Pop[best].value(Normal_Eval) < Pi[best].value(Normal_Eval)) { Pi[best] = Pop[best]; Pg = Pi[best]; // mp maybe not needed } // MP DEBUG 2011: if(outlev>LOGRUNV) (void)fprintf( logFile, "PSO LS only Pop[best=%d] now %f\n", best, Pop[best].value(Normal_Eval)); if (outlev > LOGRUNV) { (void)fprintf( logFile, " %f",Pop[best].value(Normal_Eval)); (void)fprintf( logFile, " \n"); } return(0); } src/autodock/qmultiply.cc0000444000017400001520000004520611572070670014006 0ustar mpmgl/* $Id: qmultiply.cc,v 1.19 2011/06/03 05:31:36 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include "qmultiply.h" extern FILE *logFile; static Quat sidentityQuat = { 0., 0., 0., 1.}; // x,y,z,w static AxisAngle sidentityAxisAngle = { 1., 0., 0., 0.}; // x,y,z,angle void qmultiply( /* not const */ Quat *const q, //result register const Quat *const ql, //left register const Quat *const qr ) //right /******************************************************************************/ /* Name: qmultiply */ /* Function: Quaternion Multiplication (Accelerated) */ /* [q] = [ql] [qr] */ /* [s1,v1][s2,v2] = [(s1*s2 - v1.v2), (s1*v2 + s2*v1 + v1^v2)] */ /* ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Authors: Garrett M. Morris, The Scripps Research Institute. */ /* David Goodsell, TSRI */ /* Date: 12/03/92 */ /*----------------------------------------------------------------------------*/ /* Inputs: ql = rotation to be applied to quaternion in qr */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 05/15/92 GMM Translated into C */ /* 12/03/92 GMM Changed '/2.' to '*0.5'; introduced 'hqwl' and 'hqwr'. */ /* 12/03/92 GMM Replaced rqtot by inv_qag; was '/rqtot', now '*inv_qag' */ /******************************************************************************/ { register double x,y,z,w; #ifdef ASSERTQUATOK assertQuatOK(*ql); assertQuatOK(*qr); #endif x = (double) (ql->w*qr->x + ql->x*qr->w + ql->y*qr->z - ql->z*qr->y); y = (double) (ql->w*qr->y + ql->y*qr->w + ql->z*qr->x - ql->x*qr->z); z = (double) (ql->w*qr->z + ql->z*qr->w + ql->x*qr->y - ql->y*qr->x); w = (double) (ql->w*qr->w - ql->x*qr->x - ql->y*qr->y - ql->z*qr->z); q->x = x; q->y = y; q->z = z; q->w = w; #ifdef ASSERTQUATOK assertQuatOK(*q); #endif } void qconjmultiply( Quat *const q, const Quat *const ql, const Quat *const qr ) // __ // q = ql . qr { #ifdef ASSERTQUATOK assertQuatOK(*ql); assertQuatOK(*qr); #endif Quat conj_ql = conjugate( *ql ); qmultiply( q, &conj_ql, qr ); #ifdef ASSERTQUATOK assertQuatOK(conj_ql); assertQuatOK(*q); #endif } int mkUnitQuat( Quat *const q ) // normalize in place, return 0 if error { double mag4 = hypotenuse4( q->x, q->y, q->z, q->w ); if (mag4 > APPROX_ZERO) { double inv_mag = 1. / mag4; q->x *= inv_mag; /* Normalize q */ q->y *= inv_mag; /* Normalize q */ q->z *= inv_mag; /* Normalize q */ q->w *= inv_mag; /* Normalize q */ #ifdef ASSERTQUATOK assertQuatOK(*q); #endif return 1; // OK } else *q= sidentityQuat; // error return 0; } void printQuat_q( FILE *const fp, const Quat& q ) { (void) fprintf( fp, "Quat(x,y,z,w)= %5.2f %5.2f %5.2f %5.2f\n", q.x, q.y, q.z, q.w); (void) fprintf( fp, "Mag(Quat(x,y,z,w))= %5.2f\n", sqrt(q.x*q.x + q.y*q.y + q.z*q.z + q.w*q.w) ); } // printQuat_q( Quat q ) void printQuat_r( FILE *const fp, const Quat& q ) { AxisAngle aa = QuatToAxisAngle( q ); (void) fprintf( fp, "Axis(nx,ny,nz),Angle= %5.2f %5.2f %5.2f %5.2f\n", aa.nx, aa.ny, aa.nz, aa.ang); (void) fprintf( fp, "Mag(Axis(nx,ny,nz))= %5.2f\n", hypotenuse(aa.nx, aa.ny, aa.nz)); } // printQuat_r( Quat q ) void printQuat( FILE *const fp, const Quat& q ) { #ifdef ASSERTQUATOK assertQuatOK(q); #endif printQuat_q( fp, q ); printQuat_r( fp, q ); } // printQuat( Quat q ) void debugQuat( FILE *fp, const Quat& q, const unsigned int linenumber, const char *const message ) { pr( fp, "DEBUG_QUAT: %s (line %u)\n", message, linenumber ); printQuat( fp, q ); } Quat normQuat( Quat q ) // return normalised copy of quaterion q // or, if not normalisable, return identity quaternion // see also mkUnitQuat which operates in place { if ( mkUnitQuat(&q) ) return q; else return sidentityQuat; // error } /* #define ONE_MINUS_EPSILON 0.999 #define ONE_PLUS_EPSILON 1.001 void assertQuatOK( const Quat q ) { register double mag4 = hypotenuse4( q.x, q.y, q.z, q.w ); assert((mag4 > ONE_MINUS_EPSILON) && (mag4 < ONE_PLUS_EPSILON)); } */ /* this is in another header #define assertQuatOK( q ) {register double aQOK_mag4 = hypotenuse4( (q).x, (q).y, (q).z, (q).w ); assert((aQOK_mag4 > ONE_MINUS_EPSILON) && (aQOK_mag4 < ONE_PLUS_EPSILON)); } */ AxisAngle normAxisAngle( const AxisAngle& aa ) // Normalise the 3D rotation axis or vector nx,ny,nz { AxisAngle ret; double mag3 = hypotenuse( aa.nx, aa.ny, aa.nz ); if (mag3 > APPROX_ZERO) { double inv_mag3 = 1. / mag3; ret.nx = inv_mag3 * aa.nx; ret.ny = inv_mag3 * aa.ny; ret.nz = inv_mag3 * aa.nz; ret.ang = aa.ang; return ret; } else return sidentityAxisAngle; } Real quatDifferenceToAngle( const Quat& ql, const Quat& qr ) { Quat qdiff; qconjmultiply(&qdiff, &ql, &qr); AxisAngle aa = QuatToAxisAngle(qdiff); return aa.ang; } Real quatDifferenceToAngleDeg( const Quat& ql, const Quat& qr ) { return RadiansToDegrees(quatDifferenceToAngle( ql, qr )); } AxisAngle QuatToAxisAngle( const Quat& q ) { // Convert the quaternion components (x,y,z,w) of the quaternion q, // to the corresponding rotation-about-axis components (nx,ny,nz,ang) // Originally was named convertQuatToRot( ) Quat input = q; AxisAngle retval; // TODO handle big W! Singularities... assert( fabs( input.w ) <= 1.001 ); if ( input.w > 1. ) input.w = 1.; if ( input.w < -1. ) input.w = -1.; if ( input.w == 1. || input.w == -1 ) return sidentityAxisAngle; else { register double angle = 2. * acos( input.w ); double inv_sin_half_angle = 1. / sin( angle / 2. ); retval.nx = input.x * inv_sin_half_angle; retval.ny = input.y * inv_sin_half_angle; retval.nz = input.z * inv_sin_half_angle; // by convention, angles should be in the range -PI to +PI. retval.ang = WrpModRad( angle ); return normAxisAngle(retval); } } Quat AxisAngleToQuat( const AxisAngle& aa ) { // Normalize the rotation-about-axis vector // and convert the rotation-about-axis components (nx,ny,nz,ang) // to the corresponding quaternion components (x,y,z,w) // Originally was named convertRotToQuat( ) double nmag, inv_nmag, hqang, s; Quat q; nmag = hypotenuse( aa.nx, aa.ny, aa.nz ); if ( nmag <= APPROX_ZERO) return sidentityQuat; // error inv_nmag = 1. / nmag; hqang = 0.5 * aa.ang; s = sin( hqang ); q.x = s * aa.nx * inv_nmag; /* Normalize axis */ q.y = s * aa.ny * inv_nmag; /* Normalize axis */ q.z = s * aa.nz * inv_nmag; /* Normalize axis */ q.w = cos( hqang ); #ifdef ASSERTQUATOK assertQuatOK(q); #endif return q; } Quat raaToQuat( const Real raa[3], ConstReal angle ) // "Real"type signature { // input axis need not be normalized AxisAngle input; input.nx = raa[0]; input.ny = raa[1]; input.nz = raa[2]; input.ang = angle; return AxisAngleToQuat( input ); } Quat raaToQuat( const double raa[3], ConstReal angle ) // "double" type signature { // input axis need not be normalized AxisAngle input; input.nx = raa[0]; input.ny = raa[1]; input.nz = raa[2]; input.ang = angle; return AxisAngleToQuat( input ); } Quat randomQuat( void ) { // Generate a uniformly-distributed random quaternion (UDQ) double x0, r1, r2, t1, t2; // for uniformly distributed quaternion calculation Quat q; /* ** This should produce a uniformly distributed quaternion, according to ** Shoemake, Graphics Gems III.6, pp.124-132, "Uniform Random Rotations", ** published by Academic Press, Inc., (1992) */ t1 = genunf(0., TWOPI); // q.x = sin( t1 ) * ( r1 = ( (genunf(0., 1.) < 0.5) ? (-1.) : (+1.) ) * sqrt( 1. - (x0 = genunf(0., 1.)) ) ); // random sign version q.x = sin( t1 ) * ( r1 = sqrt( 1. - (x0 = genunf(0., 1.)) ) ); // strict Shoemake version q.y = cos( t1 ) * r1; t2 = genunf(0., TWOPI); // q.z = sin( t2 ) * ( r2 = ( (genunf(0., 1.) < 0.5) ? (-1.) : (+1.) ) * sqrt( x0 ) ); // random sign version q.z = sin( t2 ) * ( r2 = sqrt( x0 ) ); // strict Shoemake version q.w = cos( t2 ) * r2; #ifdef ASSERTQUATOK assertQuatOK(q); #endif return q; } Quat randomQuatByAmount( ConstReal amount ) { // returns a quaternion from a random axis and specified angle // amount is an angle in radians Quat q = randomQuat(); AxisAngle aa = QuatToAxisAngle( q ); // will not be 3-element normalized return axisRadianToQuat( q.x, q.y, q.z, amount ); } void print_q_reorient_message( FILE *const logFile, const Quat& q_reorient ) // Print message about q_reorient { pr( logFile, "\nRe-orienting the ligand using the following quaternion:\n"); pr( logFile, "NEWDPF reorient Quat %.3lf %.3lf %.3lf %.3lf\n", q_reorient.x, q_reorient.y, q_reorient.z, q_reorient.w); pr( logFile, "\n"); pr( logFile, "q_reorient:\n"); printQuat( logFile, q_reorient ); pr( logFile, "\n"); return; } // Print message about q_reorient Quat conjugate( const Quat& q ) { Quat conj; conj.x = -q.x; conj.y = -q.y; conj.z = -q.z; conj.w = q.w; return conj; } Quat inverse( const Quat& q ) { register Quat conj, inv; register double inv_squared_magnitude; conj = conjugate( q ); inv_squared_magnitude = 1. / sqhypotenuse4( conj.x, conj.y, conj.z, conj.w ); inv.x = conj.x * inv_squared_magnitude; inv.y = conj.y * inv_squared_magnitude; inv.z = conj.z * inv_squared_magnitude; inv.w = conj.w * inv_squared_magnitude; return inv; } Quat slerp0( const Quat& q1, const Quat& q2, ConstDouble u ) // See: Shoemake, K. (1985), "Animating Rotation with Quaternion Curves", // Computer Graphics, 19 (3): 245-254 // // A formula for spherical linear interpolation from q1 to // q2, with parameter u moving from 0 to 1. { Quat slerp; assert( u >= 0. && u <= 1. ); // q1 . q2 = cos( theta) double theta = acos( q1.x*q2.x + q1.y*q2.y + q1.z*q2.z + q1.w*q2.w ); double w1 = sin( (1. - u) * theta ) / sin( theta ); double w2 = sin( u * theta ) / sin( theta ); slerp.x = w1 * q1.x + w2 * q2.x; slerp.y = w1 * q1.y + w2 * q2.y; slerp.z = w1 * q1.z + w2 * q2.z; slerp.w = w1 * q1.w + w2 * q2.w; return slerp; } Quat slerp1( const Quat& qa, const Quat& qb, ConstDouble t ) // See Martin Baker's web site // http://www.euclideanspace.com/maths/algebra/realNormedAlgebra/quaternions/slerp/index.htm { Quat qm; // quaternion to return #ifdef ASSERTQUATOK assertQuatOK(qa); assertQuatOK(qb); #endif assert( t >= 0. && t <= 1. ); // Calculate angle between them. double cosHalfTheta = qa.w * qb.w + qa.x * qb.x + qa.y * qb.y + qa.z * qb.z; // if qa=qb or qa=-qb then theta = 0 and we can return qa if (fabs(cosHalfTheta) >= 1.0){ qm.w = qa.w;qm.x = qa.x;qm.y = qa.y;qm.z = qa.z; #ifdef ASSERTQUATOK assertQuatOK(qm); #endif return qm; } // Calculate temporary values. double halfTheta = acos(cosHalfTheta); double sinHalfTheta = sqrt(1.0 - cosHalfTheta*cosHalfTheta); // if theta = 180 degrees then result is not fully defined // we could rotate around any axis normal to qa or qb if (fabs(sinHalfTheta) < APPROX_ZERO) { // fabs is floating point absolute qm.w = (qa.w * 0.5 + qb.w * 0.5); qm.x = (qa.x * 0.5 + qb.x * 0.5); qm.y = (qa.y * 0.5 + qb.y * 0.5); qm.z = (qa.z * 0.5 + qb.z * 0.5); #ifdef DEBUG_MUTATION printQuat_q( logFile, qm ); fprintf( logFile, "slerp: WARNING! theta = 180 degrees " ); printQuat_q( logFile, qm ); fflush(logFile); #endif #ifdef ASSERTQUATOK assertQuatOK(qm); #endif return qm; } double ratioA = sin((1 - t) * halfTheta) / sinHalfTheta; double ratioB = sin(t * halfTheta) / sinHalfTheta; //calculate Quaternion. qm.w = qa.w * ratioA + qb.w * ratioB; qm.x = qa.x * ratioA + qb.x * ratioB; qm.y = qa.y * ratioA + qb.y * ratioB; qm.z = qa.z * ratioA + qb.z * ratioB; #ifdef ASSERTQUATOK assertQuatOK(qm); #endif return qm; } Quat slerp( const Quat& qa, const Quat& qb, ConstDouble t ) // Adapted from code by John W. Ratcliff mailto:jratcliff@infiniplex.net // See http://codesuppository.blogspot.com/2006/03/matrix-vector-and-quaternion-library.html /* ** ** Copyright (c) 2007 by John W. Ratcliff mailto:jratcliff@infiniplex.net ** ** The MIT license: ** ** Permission is hereby granted, free of charge, to any person obtaining a copy ** of this software and associated documentation files (the "Software"), to deal ** in the Software without restriction, including without limitation the rights ** to use, copy, modify, merge, publish, distribute, sublicense, and/or sell ** copies of the Software, and to permit persons to whom the Software is furnished ** to do so, subject to the following conditions: ** ** The above copyright notice and this permission notice shall be included in all ** copies or substantial portions of the Software. ** ** THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR ** IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, ** FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE ** AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, ** WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN ** CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. ** */ { Quat qm; // quaternion to return Quat qb_local; double halfTheta, sinHalfTheta; double ratioA, ratioB; #ifdef ASSERTQUATOK assertQuatOK(qa); assertQuatOK(qb); #endif assert( t >= 0. && t <= 1. ); // Calculate angle between them. double cosHalfTheta = qa.w * qb.w + qa.x * qb.x + qa.y * qb.y + qa.z * qb.z; // Ensure we choose the shorter angular displacement between qa and qb: if (cosHalfTheta < 0.) { cosHalfTheta = -cosHalfTheta; qb_local.w = -qb.w; qb_local.x = -qb.x; qb_local.y = -qb.y; qb_local.z = -qb.z; } else { qb_local = qb; } #ifdef ASSERTQUATOK assertQuatOK(qb_local); #endif // Calculate coefficients if ((1. - cosHalfTheta) > 1e-6) { // standard case (slerp) halfTheta = acos(cosHalfTheta); sinHalfTheta = sqrt(1.0 - cosHalfTheta*cosHalfTheta); ratioA = sin((1 - t) * halfTheta) / sinHalfTheta; ratioB = sin(t * halfTheta) / sinHalfTheta; } else { // qa and qb (qb_local) are very close, so we can do a linear interpolation ratioA = 1 - t ; ratioB = t; } // Calculate final values qm.w = qa.w * ratioA + qb_local.w * ratioB; qm.x = qa.x * ratioA + qb_local.x * ratioB; qm.y = qa.y * ratioA + qb_local.y * ratioB; qm.z = qa.z * ratioA + qb_local.z * ratioB; #ifdef ASSERTQUATOK assertQuatOK(qm); #endif return qm; } Quat axisRadianToQuat( ConstReal ax, ConstReal ay, ConstReal az, ConstReal angle ) { // axis need not be normalized Real raa[3]; raa[0]= ax; raa[1]= ay; raa[2]= az; return raaToQuat( raa, angle ); } Quat axisDegreeToQuat( ConstReal ax, ConstReal ay, ConstReal az, ConstReal angle ) { // axis need not be normalized return axisRadianToQuat( ax, ay, az, DegreesToRadians( angle ) ); } Quat quatComponentsToQuat( ConstReal qx, ConstReal qy, ConstReal qz, ConstReal qw ) { Quat Q; Q.x = qx; Q.y = qy; Q.z = qz; Q.w = qw; return normQuat( Q ); } Quat identityQuat() { return sidentityQuat; } AxisAngle identityAxisAngle() { return sidentityAxisAngle; } /* Radians */ #define ONE_ROTATION TWOPI // Degrees // #define ONE_ROTATION 360. #define HALF_ROTATION PI // Degrees // #define HALF_ROTATION 180. /* Angles that go from -half-a-rotation to half-a-rotation */ #define MIN_ANGLE -HALF_ROTATION // Angles that go from 0 to one-rotation // #define MIN_ANGLE 0. #define MAX_ANGLE HALF_ROTATION // Angles that go from 0 to one-rotation // #define MAX_ANGLE ONE_ROTATION Real a_range_reduction( ConstReal aa ) { if (aa > MIN_ANGLE && aa= MAX_ANGLE) a -= ONE_ROTATION; return a; } Real alerp( ConstReal aa, ConstReal bb, ConstReal fract ) { // if fract==0, return a // if fract==1, return b Real a = a_range_reduction( aa ); Real b = a_range_reduction( bb ); Real delta = b - a; if (delta > HALF_ROTATION) { delta -= ONE_ROTATION; } else if (delta < -HALF_ROTATION) { delta += ONE_ROTATION; } return a_range_reduction( a + delta*fract ); } /* test for alerp and a_range_reduction int main() { Real start = -ONE_ROTATION; Real stop = ONE_ROTATION; Real step = ONE_ROTATION/8.; Real i, j; for (i=start; i #include "constants.h" #include "structs.h" Quat randomQuat( void ); AxisAngle QuatToAxisAngle( const Quat& q ); Quat AxisAngleToQuat( const AxisAngle& aa ); Quat raaToQuat( const Real raa[3], ConstReal angle ); Quat raaToQuat( const double raa[3], ConstReal angle ); int mkUnitQuat( Quat *const q ); // normalize in place, return 0 if error Quat normQuat( Quat q ); // return normalized copy of quat q AxisAngle normAxisAngle( const AxisAngle& aa ); // return normalized axis, current angle Real quatDifferenceToAngle( const Quat& ql, const Quat& qr ); Real quatDifferenceToAngleDeg( const Quat& ql, const Quat& qr ); Quat conjugate( const Quat& q ); Quat inverse( const Quat& q ); Quat slerp( const Quat& qa, const Quat& qb, ConstDouble t ); Quat slerp0( const Quat& qa, const Quat& qb, ConstDouble t ); Quat slerp1( const Quat& qa, const Quat& qb, ConstDouble t ); Quat axisRadianToQuat( ConstReal ax, ConstReal ay, ConstReal az, ConstReal angle ); Quat axisDegreeToQuat( ConstReal ax, ConstReal ay, ConstReal az, ConstReal angle ); Quat quatComponentsToQuat( ConstReal qx, ConstReal qy, ConstReal qz, ConstReal qw ); void qmultiply( Quat *const q, register const Quat *const ql, register const Quat *const qr ); void qconjmultiply( Quat *const q, register const Quat *const ql, register const Quat *const qr ); void printQuat_q( FILE *const fp, const Quat& q ); void printQuat_r( FILE *const fp, const Quat& q ); void printQuat( FILE *const fp, const Quat& q ); void debugQuat( FILE *const fp, const Quat& q, const unsigned int linenumber, const char *const message ); Quat randomQuatByAmount( ConstReal amount ); void print_q_reorient_message( FILE *const logFile, const Quat& q_reorient ); //void assertQuatOK( const Quat q ); Quat identityQuat(); AxisAngle identityAxisAngle(); Real a_range_reduction( ConstReal a ); Real alerp( ConstReal a, ConstReal b, ConstReal fract ); #endif src/autodock/qtransform.cc0000444000017400001520000001422511714131517014133 0ustar mpmgl/* $Id: qtransform.cc,v 1.15 2012/02/07 05:14:55 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "qtransform.h" #include #include void qtransform( const Coord& T, const Quat& q, /* not const */ Real tcoord[MAX_ATOMS][SPACE], const int natom) /******************************************************************************/ /* Name: qtransform */ /* Function: Accelerated quaternion transformation */ /* Performs both a rigid-body translation and rotation. */ /* Assumes quaternion is normalized outside this routine. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Authors: Garrett M. Morris, The Scripps Research Institute */ /* David Goodsell, UCLA */ /* Date: 11/23/94 */ /*----------------------------------------------------------------------------*/ /* Inputs: q, tcoord, natom */ /* q[] contains (xt,yt,zt,x,y,z,w(radians)) */ /* Returns: tcoord */ /* Globals: QUAT, MAX_ATOMS */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 05/15/92 GMM Translated into C. */ /* 11/23/92 GMM Introduced (15+,9*) version, replacing (12+,36*) version. */ /* 11/23/92 GMM Introduced h and inv_qmag, since * is faster than /. */ /******************************************************************************/ { register int a; Coord tmp; double w, x, y, z; double tx, ty, tz; double omtxx; double twx, txy, txz; double twy, tyy, tyz; double twz, tzz; double r11, r12, r13, r21, r22, r23, r31, r32, r33; w = q.w; x = q.x; y = q.y; z = q.z; /* 12 adds, 36 multiplies... */ /* r11 = 1. - 2.*y*y - 2.*z*z; */ /* r12 = 2.*x*y + 2.*w*z; */ /* r13 = 2.*x*z - 2.*w*y; */ /* r21 = 2.*x*y - 2.*w*z; */ /* r22 = 1. - 2.*x*x - 2.*z*z; */ /* r23 = 2.*y*z + 2.*w*x; */ /* r31 = 2.*x*z + 2.*w*y; */ /* r32 = 2.*y*z - 2.*w*x; */ /* r33 = 1. - 2.*x*x - 2.*y*y; */ /* 15 adds, 9 multiplies... */ tx = x+x; ty = y+y; tz = z+z; twx = w*tx; omtxx = 1. - x*tx; txy = y*tx; txz = z*tx; twy = w*ty; tyy = y*ty; tyz = z*ty; twz = w*tz; tzz = z*tz; r11 = 1. - tyy - tzz; r12 = txy - twz; r13 = txz + twy; r21 = txy + twz; r22 = omtxx - tzz; r23 = tyz - twx; r31 = txz - twy; r32 = tyz + twx; r33 = omtxx - tyy; for (a = 0; a < natom; a++) { tmp.x = ((double)tcoord[a][X])*r11 + ((double)tcoord[a][Y])*r21 + ((double)tcoord[a][Z])*r31 + T.x; tmp.y = ((double)tcoord[a][X])*r12 + ((double)tcoord[a][Y])*r22 + ((double)tcoord[a][Z])*r32 + T.y; tmp.z = ((double)tcoord[a][X])*r13 + ((double)tcoord[a][Y])*r23 + ((double)tcoord[a][Z])*r33 + T.z; tcoord[a][X] = tmp.x; tcoord[a][Y] = tmp.y; tcoord[a][Z] = tmp.z; } } void reorient( FILE *const logFile, const int true_ligand_atoms, const char atomstuff[MAX_ATOMS][MAX_CHARS], /* not const */ Real crdpdb[MAX_ATOMS][SPACE], // original PDB coordinates from input const Real charge[MAX_ATOMS], const int type[MAX_ATOMS], const ParameterEntry parameterArray[MAX_ATOM_TYPES], const Quat& q_reorient, const Coord& origin, const int ntor, const int tlist[MAX_TORS][MAX_ATOMS], /* not const */ Real vt[MAX_TORS][SPACE], /* not const */ Molecule *ptr_ligand, const int debug, const int outlev ) { // Print out the un-reoriented coordinates pr( logFile, "\nUn-reoriented ligand's coordinates:\n" ); pr( logFile, "-----------------------------------\n\n" ); print_PDBQT( logFile, "UN-REORIENTED: ", true_ligand_atoms, atomstuff, crdpdb, charge, parameterArray, type, "\n" ); // Print message about q_reorient print_q_reorient_message( logFile, q_reorient ); // Apply the rotation defined by q_reorient to the input coordinates of the ligand, "crdpdb" qtransform( origin, q_reorient, crdpdb, true_ligand_atoms ); // Update the unit vectors for the torsion rotations update_torsion_vectors( crdpdb, ntor, tlist, vt, ptr_ligand, debug, outlev, logFile); // Print out the re-oriented coordinates pr( logFile, "Reoriented ligand's coordinates:\n" ); pr( logFile, "--------------------------------\n\n" ); print_PDBQT( logFile, "REORIENTED: ", true_ligand_atoms, atomstuff, crdpdb, charge, parameterArray, type, "\n" ); } /* EOF */ src/autodock/qtransform.h0000444000017400001520000000372211737173724014010 0ustar mpmgl/* $Id: qtransform.h,v 1.12 2012/04/05 01:39:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef QTRANSFORM #define QTRANSFORM #include #include "constants.h" #include "structs.h" #include "writePDBQT.h" #include "qmultiply.h" #include "torNorVec.h" void qtransform( const Coord& T, const Quat& q, /* not const */ Real tcoord[MAX_ATOMS][SPACE], const int natom); void reorient( FILE *const logFile, const int true_ligand_atoms, const char atomstuff[MAX_ATOMS][MAX_CHARS], /* not const */ Real crdpdb[MAX_ATOMS][SPACE], // original PDB coordinates from input const Real charge[MAX_ATOMS], const int type[MAX_ATOMS], const ParameterEntry parameterArray[MAX_ATOM_TYPES], // input nonbond and desolvation parameters const Quat& q_reorient, const Coord& origin, const int ntor, const int tlist[MAX_TORS+1][MAX_ATOMS], /* not const */ Real vt[MAX_TORS][SPACE], /* not const */ Molecule *ptr_ligand, const int debug, const int outlev); #endif src/autodock/quicksort.cc0000444000017400001520000000406511435600464013766 0ustar mpmgl/* $Id: quicksort.cc,v 1.6 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include "quicksort.h" #ifdef DEBUG #include #include #endif /* DEBUG */ /* \ Based on C.A.R.Hoare's original \ algorithm of 1962... */ #ifdef DEBUG extern FILE *logFile; #endif /* DEBUG */ void quicksort( const Real e[], /* not const */ int isort[], const int left, const int right ) { int i, last; #ifdef DEBUG char array[101]; #endif /* DEBUG */ if (left >= right) { return; } #ifdef DEBUG strncpy( array, "----------------------------------------------------------------------------------------------------", (size_t)100 ); array[100] = '\0'; for (i=left+1; i #endif #include "ranlib.h" #include #include #include #include "structs.h" #include "stop.h" /* this software can be configured to provide multiple concurrent random number generators (e.g., 32), however, AutoDock uses only one at present. This number must also be defined in com.cc M Pique 2012-07 */ #define NUMG 1 // C++ equivalents of Fortran functions: inline Real ABS(ConstReal x) { return ((x) >= 0 ? (x) : -(x)) ; } inline Real MIN(ConstReal a, ConstReal b) { return ((a) <= (b) ? (a) : (b)) ; } inline Real MAX(ConstReal a, ConstReal b) { return ((a) >= (b) ? (a) : (b)) ; } inline FourByteLong IABS(const FourByteLong x) { return ((x) >= 0 ? (x) : -(x)) ; } inline FourByteLong IMIN(const FourByteLong a, const FourByteLong b) { return ((a) <= (b) ? (a) : (b)) ; } inline FourByteLong IMAX(const FourByteLong a, const FourByteLong b) { return ((a) >= (b) ? (a) : (b)) ; } static Real sgamma(ConstReal a); static Real sexpo(void); static Real fsign(ConstReal num, ConstReal sign); static Real snorm(void); static FourByteLong ignbin(const FourByteLong n, ConstReal pp); static FourByteLong ignpoi(ConstReal mu); static const Real expmax=89.0; static const Real infnty=1.0E38; Real genbet(ConstReal aa,ConstReal bb) // not used in AutoDock code /* ********************************************************************** Real genbet(Real aa,Real bb) GeNerate BETa random deviate Function Returns a single random deviate from the beta distribution with parameters A and B. The density of the beta is x^(a-1) * (1-x)^(b-1) / B(a,b) for 0 < x < 1 Arguments aa --> First parameter of the beta distribution bb --> Second parameter of the beta distribution Method R. C. H. Cheng Generating Beta Variatew with Nonintegral Shape Parameters Communications of the ACM, 21:317-322 (1978) (Algorithms BB and BC) ********************************************************************** */ { static Real olda = -1.0; static Real oldb = -1.0; static Real genbet,a,alpha,b,beta,delta,gamma,k1,k2,r,s,t,u1,u2,v,w,y,z; static FourByteLong qsame; qsame = olda == aa && oldb == bb; if(qsame) goto S20; if(!(aa <= 0.0 || bb <= 0.0)) goto S10; stop("ERROR AA or BB <= 0 in genbet"); S10: olda = aa; oldb = bb; S20: if(!(MIN(aa,bb) > 1.0)) goto S100; /* Alborithm BB Initialize */ if(qsame) goto S30; a = MIN(aa,bb); b = MAX(aa,bb); alpha = a+b; beta = sqrt((alpha-2.0)/(2.0*a*b-alpha)); gamma = a+1.0/beta; S30: S40: u1 = ranf(); /* Step 1 */ u2 = ranf(); v = beta*log(u1/(1.0-u1)); if(!(v > expmax)) goto S50; w = infnty; goto S60; S50: w = a*exp(v); S60: z = pow(u1,2.0)*u2; r = gamma*v-1.3862944; s = a+r-w; /* Step 2 */ if(s+2.609438 >= 5.0*z) goto S70; /* Step 3 */ t = log(z); if(s > t) goto S70; /* Step 4 */ if(r+alpha*log(alpha/(b+w)) < t) goto S40; S70: /* Step 5 */ if(!(aa == a)) goto S80; genbet = w/(b+w); goto S90; S80: genbet = b/(b+w); S90: goto S230; S100: /* Algorithm BC Initialize */ if(qsame) goto S110; a = MAX(aa,bb); b = MIN(aa,bb); alpha = a+b; beta = 1.0/b; delta = 1.0+a-b; k1 = delta*(1.38889E-2+4.16667E-2*b)/(a*beta-0.777778); k2 = 0.25+(0.5+0.25/delta)*b; S110: S120: u1 = ranf(); /* Step 1 */ u2 = ranf(); if(u1 >= 0.5) goto S130; /* Step 2 */ y = u1*u2; z = u1*y; if(0.25*u2+z-y >= k1) goto S120; goto S170; S130: /* Step 3 */ z = pow(u1,2.0)*u2; if(!(z <= 0.25)) goto S160; v = beta*log(u1/(1.0-u1)); if(!(v > expmax)) goto S140; w = infnty; goto S150; S140: w = a*exp(v); S150: goto S200; S160: if(z >= k2) goto S120; S170: /* Step 4 Step 5 */ v = beta*log(u1/(1.0-u1)); if(!(v > expmax)) goto S180; w = infnty; goto S190; S180: w = a*exp(v); S190: if(alpha*(log(alpha/(b+w))+v)-1.3862944 < log(z)) goto S120; S200: /* Step 6 */ if(!(a == aa)) goto S210; genbet = w/(b+w); goto S220; S210: genbet = b/(b+w); S230: S220: return genbet; #undef expmax #undef infnty } static Real gengam(ConstReal a, ConstReal r) /* ********************************************************************** Real gengam(Real a,Real r) GENerates random deviates from GAMma distribution Function Generates random deviates from the gamma distribution whose density is (A**R)/Gamma(R) * X**(R-1) * Exp(-A*X) Arguments a --> Location parameter of Gamma distribution r --> Shape parameter of Gamma distribution Method Renames SGAMMA from TOMS as slightly modified by BWB to use RANF instead of SUNIF. For details see: (Case R >= 1.0) Ahrens, J.H. and Dieter, U. Generating Gamma Variates by a Modified Rejection Technique. Comm. ACM, 25,1 (Jan. 1982), 47 - 54. Algorithm GD (Case 0.0 <= R <= 1.0) Ahrens, J.H. and Dieter, U. Computer Methods for Sampling from Gamma, Beta, Poisson and Binomial Distributions. Computing, 12 (1974), 223-246/ Adapted algorithm GS. ********************************************************************** */ { static Real gengam; gengam = sgamma(r); gengam /= a; return gengam; } static Real genchi(ConstReal df) /* ********************************************************************** Real genchi(Real df) Generate random value of CHIsquare variable Function Generates random deviate from the distribution of a chisquare with DF degrees of freedom random variable. Arguments df --> Degrees of freedom of the chisquare (Must be positive) Method Uses relation between chisquare and gamma. ********************************************************************** */ { static Real genchi; if(!(df <= 0.0)) goto S10; fputs("DF <= 0 in GENCHI - ABORT",stderr); fprintf(stderr,"Value of DF: %16.6E\n",df); stop("ERROR DF <= 0 in genchi"); S10: genchi = 2.0*gengam(1.0,df/2.0); return genchi; } Real genexp(ConstReal av) // not used in AutoDock code /* ********************************************************************** Real genexp(Real av) GENerate EXPonential random deviate Function Generates a single random deviate from an exponential distribution with mean AV. Arguments av --> The mean of the exponential distribution from which a random deviate is to be generated. Method Renames SEXPO from TOMS as slightly modified by BWB to use RANF instead of SUNIF. For details see: Ahrens, J.H. and Dieter, U. Computer Methods for Sampling From the Exponential and Normal Distributions. Comm. ACM, 15,10 (Oct. 1972), 873 - 882. ********************************************************************** */ { static Real genexp; genexp = sexpo()*av; return genexp; } Real genf(ConstReal dfn, ConstReal dfd) // not used in AutoDock code /* ********************************************************************** Real genf(Real dfn,Real dfd) GENerate random deviate from the F distribution Function Generates a random deviate from the F (variance ratio) distribution with DFN degrees of freedom in the numerator and DFD degrees of freedom in the denominator. Arguments dfn --> Numerator degrees of freedom (Must be positive) dfd --> Denominator degrees of freedom (Must be positive) Method Directly generates ratio of chisquare variates ********************************************************************** */ { static Real genf,xden,xnum; if(!(dfn <= 0.0 || dfd <= 0.0)) goto S10; fputs("Degrees of freedom nonpositive in GENF - abort!",stderr); fprintf(stderr,"DFN value: %16.6EDFD value: %16.6E\n",dfn,dfd); stop("DFN in genf"); S10: xnum = genchi(dfn)/dfn; /* GENF = ( GENCHI( DFN ) / DFN ) / ( GENCHI( DFD ) / DFD ) */ xden = genchi(dfd)/dfd; if(!(xden <= 9.999999999998E-39*xnum)) goto S20; fputs(" GENF - generated numbers would cause overflow",stderr); fprintf(stderr," Numerator %16.6E Denominator %16.6E\n",xnum,xden); fputs(" GENF returning 1.0E38",stderr); genf = 1.0E38; goto S30; S20: genf = xnum/xden; S30: return genf; } void genmn(const Real *const parm, /* not const */ Real *const x, /* not const */ Real *const work) // not used in AutoDock code /* ********************************************************************** void genmn(Real *parm,Real *x,Real *work) GENerate Multivariate Normal random deviate Arguments parm --> Parameters needed to generate multivariate normal deviates (MEANV and Cholesky decomposition of COVM). Set by a previous call to SETGMN. 1 : 1 - size of deviate, P 2 : P + 1 - mean vector P+2 : P*(P+3)/2 + 1 - upper half of cholesky decomposition of cov matrix x <-- Vector deviate generated. work <--> Scratch array Method 1) Generate P independent standard normal deviates - Ei ~ N(0,1) 2) Using Cholesky decomposition find A s.t. trans(A)*A = COVM 3) trans(A)E + MEANV ~ N(MEANV,COVM) ********************************************************************** */ { static FourByteLong i,icount,j,p,D1,D2,D3,D4; static Real ae; p = (FourByteLong) (*parm); /* Generate P independent normal deviates - WORK ~ N(0,1) */ for (i=1; i<=p; i++) *(work+i-1) = snorm(); for (i=1,D3=1,D4=(p-i+D3)/D3; D4>0; D4--,i+=D3) { /* PARM (P+2 : P*(P+3)/2 + 1) contains A, the Cholesky decomposition of the desired covariance matrix. trans(A)(1,1) = PARM(P+2) trans(A)(2,1) = PARM(P+3) trans(A)(2,2) = PARM(P+2+P) trans(A)(3,1) = PARM(P+4) trans(A)(3,2) = PARM(P+3+P) trans(A)(3,3) = PARM(P+2-1+2P) ... trans(A)*WORK + MEANV ~ N(MEANV,COVM) */ icount = 0; ae = 0.0; for (j=1,D1=1,D2=(i-j+D1)/D1; D2>0; D2--,j+=D1) { icount += (j-1); ae += (*(parm+i+(j-1)*p-icount+p)**(work+j-1)); } *(x+i-1) = ae+*(parm+i); } } void genmul(const FourByteLong n, const Real *const p, const FourByteLong ncat, /* not const */ FourByteLong *const ix) // not used in AutoDock code /* ********************************************************************** void genmul(int n,Real *p,int ncat,int *ix) GENerate an observation from the MULtinomial distribution Arguments N --> Number of events that will be classified into one of the categories 1..NCAT P --> Vector of probabilities. P(i) is the probability that an event will be classified into category i. Thus, P(i) must be [0,1]. Only the first NCAT-1 P(i) must be defined since P(NCAT) is 1.0 minus the sum of the first NCAT-1 P(i). NCAT --> Number of categories. Length of P and IX. IX <-- Observation from multinomial distribution. All IX(i) will be nonnegative and their sum will be N. Method Algorithm from page 559 of Devroye, Luc Non-Uniform Random Variate Generation. Springer-Verlag, New York, 1986. ********************************************************************** */ { static Real prob,ptot,sum; static FourByteLong i,icat,ntot; if(n < 0) stop("N < 0 in GENMUL"); if(ncat <= 1) stop("NCAT <= 1 in GENMUL"); ptot = 0.0F; for (i=0; i 1.0F) stop("Some P(i) > 1 in GENMUL"); ptot += *(p+i); } if(ptot > 0.99999F) stop("Sum of P(i) > 1 in GENMUL"); /* Initialize variables */ ntot = n; sum = 1.0F; for (i=0; i Degrees of freedom of the chisquare (Must be > 1.0) xnonc --> Noncentrality parameter of the chisquare (Must be >= 0.0) Method Uses fact that noncentral chisquare is the sum of a chisquare deviate with DF-1 degrees of freedom plus the square of a normal deviate with mean XNONC and standard deviation 1. ********************************************************************** */ { static Real gennch; if(!(df <= 1.0 || xnonc < 0.0)) goto S10; fputs("DF <= 1 or XNONC < 0 in GENNCH - ABORT",stderr); fprintf(stderr,"Value of DF: %16.6E Value of XNONC%16.6E\n",df,xnonc); stop("ERROR in gennch"); S10: gennch = genchi(df-1.0)+pow(gennor(sqrt(xnonc),1.0),2.0); return gennch; } Real gennf(ConstReal dfn, ConstReal dfd, ConstReal xnonc) // not used in AutoDock code /* ********************************************************************** Real gennf(Real dfn,Real dfd,Real xnonc) GENerate random deviate from the Noncentral F distribution Function Generates a random deviate from the noncentral F (variance ratio) distribution with DFN degrees of freedom in the numerator, and DFD degrees of freedom in the denominator, and noncentrality parameter XNONC. Arguments dfn --> Numerator degrees of freedom (Must be >= 1.0) dfd --> Denominator degrees of freedom (Must be positive) xnonc --> Noncentrality parameter (Must be nonnegative) Method Directly generates ratio of noncentral numerator chisquare variate to central denominator chisquare variate. ********************************************************************** */ { static Real gennf,xden,xnum; static FourByteLong qcond; qcond = dfn <= 1.0 || dfd <= 0.0 || xnonc < 0.0; if(!qcond) goto S10; fputs("In GENNF - Either (1) Numerator DF <= 1.0 or",stderr); fputs("(2) Denominator DF < 0.0 or ",stderr); fputs("(3) Noncentrality parameter < 0.0",stderr); fprintf(stderr, "DFN value: %16.6EDFD value: %16.6EXNONC value: \n%16.6E\n",dfn,dfd, xnonc); stop("ERROR in gennf"); S10: xnum = gennch(dfn,xnonc)/dfn; /* GENNF = ( GENNCH( DFN, XNONC ) / DFN ) / ( GENCHI( DFD ) / DFD ) */ xden = genchi(dfd)/dfd; if(!(xden <= 9.999999999998E-39*xnum)) goto S20; fputs(" GENNF - generated numbers would cause overflow",stderr); fprintf(stderr," Numerator %16.6E Denominator %16.6E\n",xnum,xden); fputs(" GENNF returning 1.0E38",stderr); gennf = 1.0E38; goto S30; S20: gennf = xnum/xden; S30: return gennf; } extern Real gennor(ConstReal av, ConstReal sd) /* ********************************************************************** Real gennor(Real av,Real sd) GENerate random deviate from a NORmal distribution Function Generates a single random deviate from a normal distribution with mean, AV, and standard deviation, SD. Arguments av --> Mean of the normal distribution. sd --> Standard deviation of the normal distribution. Method Renames SNORM from TOMS as slightly modified by BWB to use RANF instead of SUNIF. For details see: Ahrens, J.H. and Dieter, U. Extensions of Forsythe's Method for Random Sampling from the Normal Distribution. Math. Comput., 27,124 (Oct. 1973), 927 - 937. ********************************************************************** */ { static Real gennor; gennor = sd*snorm()+av; return gennor; } void genprm(/* not const */ FourByteLong *const iarray, const int larray) // not used in AutoDock code /* ********************************************************************** void genprm(FourByteLong *iarray,int larray) GENerate random PeRMutation of iarray Arguments iarray <--> On output IARRAY is a random permutation of its value on input larray <--> Length of IARRAY ********************************************************************** */ { static FourByteLong i,itmp,iwhich,D1,D2; for (i=1,D1=1,D2=(larray-i+D1)/D1; D2>0; D2--,i+=D1) { iwhich = ignuin(i,larray); itmp = *(iarray+iwhich-1); *(iarray+iwhich-1) = *(iarray+i-1); *(iarray+i-1) = itmp; } } extern Real genunf(ConstReal low, ConstReal high) /* ********************************************************************** Real genunf(Real low,Real high) GeNerate Uniform Real between LOW and HIGH Function Generates a real uniformly distributed between LOW and HIGH. Arguments low --> Low bound (exclusive) on real value to be generated high --> High bound (exclusive) on real value to be generated ********************************************************************** */ { static Real genunf; char msg[1000]; if(!(low > high)) goto S10; sprintf(msg,"LOW > HIGH in GENUNF: LOW %16.6E HIGH: %16.6E\n",low,high); stop(msg); S10: genunf = low+(high-low)*ranf(); return genunf; } extern void gscgn(const FourByteLong getset, FourByteLong *const g) /* ********************************************************************** void gscgn(FourByteLong getset,FourByteLong *g) Get/Set GeNerator Gets or returns in G the number of the current generator Arguments getset --> 0 Get 1 Set g <-- Number of the current random number generator (1..NUMG) ********************************************************************** */ { static FourByteLong curntg = 1; if(getset == 0) *g = curntg; else if( *g > 0 && *g <= NUMG) curntg = *g; else { char errmsg[200]; sprintf(errmsg, "BUG: Generator number %ld out of range %d to %d in GSCGN",*g,1,NUMG); stop(errmsg); } } extern void gsrgs(const FourByteLong getset, /* not const */ FourByteLong *const qvalue) /* ********************************************************************** void gsrgs(FourByteLong getset,FourByteLong *qvalue) Get/Set Random Generators Set Gets or sets whether random generators set (initialized). Initially (data statement) state is not set If getset is 1 state is set to qvalue If getset is 0 state returned in qvalue ********************************************************************** */ { static FourByteLong qinit = 0; if(getset == 0) *qvalue = qinit; else qinit = *qvalue; } extern void gssst(const FourByteLong getset, /* not const */ FourByteLong *const qset) /* ********************************************************************** void gssst(FourByteLong getset,FourByteLong *qset) Get or Set whether Seed is Set Initialize to Seed not Set If getset is 1 sets state to Seed Set If getset is 0 returns 1 in qset if Seed Set Else returns 0 in qset ********************************************************************** */ { static FourByteLong qstate = 0; if(getset != 0) qstate = 1; else *qset = qstate; } static FourByteLong ignbin(const FourByteLong n, ConstReal pp) // not used in AutoDock code /* ********************************************************************** FourByteLong ignbin(FourByteLong n,Real pp) GENerate BINomial random deviate Function Generates a single random deviate from a binomial distribution whose number of trials is N and whose probability of an event in each trial is P. Arguments n --> The number of trials in the binomial distribution from which a random deviate is to be generated. p --> The probability of an event in each trial of the binomial distribution from which a random deviate is to be generated. ignbin <-- A random deviate yielding the number of events from N independent trials, each of which has a probability of event P. Method This is algorithm BTPE from: Kachitvichyanukul, V. and Schmeiser, B. W. Binomial Random Variate Generation. Communications of the ACM, 31, 2 (February, 1988) 216. ********************************************************************** SUBROUTINE BTPEC(N,PP,ISEED,JX) BINOMIAL RANDOM VARIATE GENERATOR MEAN .LT. 30 -- INVERSE CDF MEAN .GE. 30 -- ALGORITHM BTPE: ACCEPTANCE-REJECTION VIA FOUR REGION COMPOSITION. THE FOUR REGIONS ARE A TRIANGLE (SYMMETRIC IN THE CENTER), A PAIR OF PARALLELOGRAMS (ABOVE THE TRIANGLE), AND EXPONENTIAL LEFT AND RIGHT TAILS. BTPE REFERS TO BINOMIAL-TRIANGLE-PARALLELOGRAM-EXPONENTIAL. BTPEC REFERS TO BTPE AND "COMBINED." THUS BTPE IS THE RESEARCH AND BTPEC IS THE IMPLEMENTATION OF A COMPLETE USABLE ALGORITHM. REFERENCE: VORATAS KACHITVICHYANUKUL AND BRUCE SCHMEISER, "BINOMIAL RANDOM VARIATE GENERATION," COMMUNICATIONS OF THE ACM, FORTHCOMING WRITTEN: SEPTEMBER 1980. LAST REVISED: MAY 1985, JULY 1987 REQUIRED SUBPROGRAM: RAND() -- A UNIFORM (0,1) RANDOM NUMBER GENERATOR ARGUMENTS N : NUMBER OF BERNOULLI TRIALS (INPUT) PP : PROBABILITY OF SUCCESS IN EACH TRIAL (INPUT) ISEED: RANDOM NUMBER SEED (INPUT AND OUTPUT) JX: RANDOMLY GENERATED OBSERVATION (OUTPUT) VARIABLES PSAVE: VALUE OF PP FROM THE LAST CALL TO BTPEC NSAVE: VALUE OF N FROM THE LAST CALL TO BTPEC XNP: VALUE OF THE MEAN FROM THE LAST CALL TO BTPEC P: PROBABILITY USED IN THE GENERATION PHASE OF BTPEC FFM: TEMPORARY VARIABLE EQUAL TO XNP + P M: INTEGER VALUE OF THE CURRENT MODE FM: FLOATING POINT VALUE OF THE CURRENT MODE XNPQ: TEMPORARY VARIABLE USED IN SETUP AND SQUEEZING STEPS P1: AREA OF THE TRIANGLE C: HEIGHT OF THE PARALLELOGRAMS XM: CENTER OF THE TRIANGLE XL: LEFT END OF THE TRIANGLE XR: RIGHT END OF THE TRIANGLE AL: TEMPORARY VARIABLE XLL: RATE FOR THE LEFT EXPONENTIAL TAIL XLR: RATE FOR THE RIGHT EXPONENTIAL TAIL P2: AREA OF THE PARALLELOGRAMS P3: AREA OF THE LEFT EXPONENTIAL TAIL P4: AREA OF THE RIGHT EXPONENTIAL TAIL U: A U(0,P4) RANDOM VARIATE USED FIRST TO SELECT ONE OF THE FOUR REGIONS AND THEN CONDITIONALLY TO GENERATE A VALUE FROM THE REGION V: A U(0,1) RANDOM NUMBER USED TO GENERATE THE RANDOM VALUE (REGION 1) OR TRANSFORMED INTO THE VARIATE TO ACCEPT OR REJECT THE CANDIDATE VALUE IX: INTEGER CANDIDATE VALUE X: PRELIMINARY CONTINUOUS CANDIDATE VALUE IN REGION 2 LOGIC AND A FLOATING POINT IX IN THE ACCEPT/REJECT LOGIC K: ABSOLUTE VALUE OF (IX-M) F: THE HEIGHT OF THE SCALED DENSITY FUNCTION USED IN THE ACCEPT/REJECT DECISION WHEN BOTH M AND IX ARE SMALL ALSO USED IN THE INVERSE TRANSFORMATION R: THE RATIO P/Q G: CONSTANT USED IN CALCULATION OF PROBABILITY MP: MODE PLUS ONE, THE LOWER INDEX FOR EXPLICIT CALCULATION OF F WHEN IX IS GREATER THAN M IX1: CANDIDATE VALUE PLUS ONE, THE LOWER INDEX FOR EXPLICIT CALCULATION OF F WHEN IX IS LESS THAN M I: INDEX FOR EXPLICIT CALCULATION OF F FOR BTPE AMAXP: MAXIMUM ERROR OF THE LOGARITHM OF NORMAL BOUND YNORM: LOGARITHM OF NORMAL BOUND ALV: NATURAL LOGARITHM OF THE ACCEPT/REJECT VARIATE V X1,F1,Z,W,Z2,X2,F2, AND W2 ARE TEMPORARY VARIABLES TO BE USED IN THE FINAL ACCEPT/REJECT TEST QN: PROBABILITY OF NO SUCCESS IN N TRIALS REMARK IX AND JX COULD LOGICALLY BE THE SAME VARIABLE, WHICH WOULD SAVE A MEMORY POSITION AND A LINE OF CODE. HOWEVER, SOME COMPILERS (E.G.,CDC MNF) OPTIMIZE BETTER WHEN THE ARGUMENTS ARE NOT INVOLVED. ISEED NEEDS TO BE DOUBLE PRECISION IF THE IMSL ROUTINE GGUBFS IS USED TO GENERATE UNIFORM RANDOM NUMBER, OTHERWISE TYPE OF ISEED SHOULD BE DICTATED BY THE UNIFORM GENERATOR ********************************************************************** *****DETERMINE APPROPRIATE ALGORITHM AND WHETHER SETUP IS NECESSARY */ { static Real psave = -1.0; static FourByteLong nsave = -1; static FourByteLong ignbin,i,ix,ix1,k,m,mp,T1; static Real al,alv,amaxp,c,f,f1,f2,ffm,fm,g,p,p1,p2,p3,p4,q,qn,r,u,v,w,w2,x,x1, x2,xl,xll,xlr,xm,xnp,xnpq,xr,ynorm,z,z2; if(pp != psave) goto S10; if(n != nsave) goto S20; if(xnp < 30.0) goto S150; goto S30; S10: /* *****SETUP, PERFORM ONLY WHEN PARAMETERS CHANGE */ psave = pp; p = MIN(psave,1.0-psave); q = 1.0-p; S20: xnp = n*p; nsave = n; if(xnp < 30.0) goto S140; ffm = xnp+p; m = (FourByteLong) ffm; fm = m; xnpq = xnp*q; p1 = (FourByteLong) (2.195*sqrt(xnpq)-4.6*q)+0.5; xm = fm+0.5; xl = xm-p1; xr = xm+p1; c = 0.134+20.5/(15.3+fm); al = (ffm-xl)/(ffm-xl*p); xll = al*(1.0+0.5*al); al = (xr-ffm)/(xr*q); xlr = al*(1.0+0.5*al); p2 = p1*(1.0+c+c); p3 = p2+c/xll; p4 = p3+c/xlr; S30: /* *****GENERATE VARIATE */ u = ranf()*p4; v = ranf(); /* TRIANGULAR REGION */ if(u > p1) goto S40; ix = (FourByteLong) (xm-p1*v+u); goto S170; S40: /* PARALLELOGRAM REGION */ if(u > p2) goto S50; x = xl+(u-p1)/c; v = v*c+1.0-ABS(xm-x)/p1; if(v > 1.0 || v <= 0.0) goto S30; ix = (FourByteLong) x; goto S70; S50: /* LEFT TAIL */ if(u > p3) goto S60; ix = (FourByteLong) (xl+log(v)/xll); if(ix < 0) goto S30; v *= ((u-p2)*xll); goto S70; S60: /* RIGHT TAIL */ ix = (FourByteLong) (xr-log(v)/xlr); if(ix > n) goto S30; v *= ((u-p3)*xlr); S70: /* *****DETERMINE APPROPRIATE WAY TO PERFORM ACCEPT/REJECT TEST */ k = IABS(ix-m); if(k > 20 && k < xnpq/2-1) goto S130; /* EXPLICIT EVALUATION */ f = 1.0; r = p/q; g = (n+1)*r; T1 = m-ix; if(T1 < 0) goto S80; else if(T1 == 0) goto S120; else goto S100; S80: mp = m+1; for (i=mp; i<=ix; i++) f *= (g/i-r); goto S120; S100: ix1 = ix+1; for (i=ix1; i<=m; i++) f /= (g/i-r); S120: if(v <= f) goto S170; goto S30; S130: /* SQUEEZING USING UPPER AND LOWER BOUNDS ON ALOG(F(X)) */ amaxp = k/xnpq*((k*(k/3.0+0.625)+0.1666666666666)/xnpq+0.5); ynorm = -(k*k/(2.0*xnpq)); alv = log(v); if(alv < ynorm-amaxp) goto S170; if(alv > ynorm+amaxp) goto S30; /* STIRLING'S FORMULA TO MACHINE ACCURACY FOR THE FINAL ACCEPTANCE/REJECTION TEST */ x1 = ix+1.0; f1 = fm+1.0; z = n+1.0-fm; w = n-ix+1.0; z2 = z*z; x2 = x1*x1; f2 = f1*f1; w2 = w*w; if(alv <= xm*log(f1/x1)+(n-m+0.5)*log(z/w)+(ix-m)*log(w*p/(x1*q))+(13860.0- (462.0-(132.0-(99.0-140.0/f2)/f2)/f2)/f2)/f1/166320.0+(13860.0-(462.0- (132.0-(99.0-140.0/z2)/z2)/z2)/z2)/z/166320.0+(13860.0-(462.0-(132.0- (99.0-140.0/x2)/x2)/x2)/x2)/x1/166320.0+(13860.0-(462.0-(132.0-(99.0 -140.0/w2)/w2)/w2)/w2)/w/166320.0) goto S170; goto S30; S140: /* INVERSE CDF LOGIC FOR MEAN LESS THAN 30 */ qn = pow(q,(double)n); r = p/q; g = r*(n+1); S150: ix = 0; f = qn; u = ranf(); S160: if(u < f) goto S170; if(ix > 110) goto S150; u -= f; ix += 1; f *= (g/ix-r); goto S160; S170: if(psave > 0.5) ix = n-ix; ignbin = ix; return ignbin; } FourByteLong ignnbn(const FourByteLong n, ConstReal p) // not used in AutoDock code /* ********************************************************************** FourByteLong ignnbn(FourByteLong n,Real p) GENerate Negative BiNomial random deviate Function Generates a single random deviate from a negative binomial distribution. Arguments N --> The number of trials in the negative binomial distribution from which a random deviate is to be generated. P --> The probability of an event. Method Algorithm from page 480 of Devroye, Luc Non-Uniform Random Variate Generation. Springer-Verlag, New York, 1986. ********************************************************************** */ { static FourByteLong ignnbn; static Real y,a,r; /* .. .. Executable Statements .. */ /* Check Arguments */ if(n < 0) stop("N < 0 in IGNNBN"); if(p <= 0.0F) stop("P <= 0 in IGNNBN"); if(p >= 1.0F) stop("P >= 1 in IGNNBN"); /* Generate Y, a random gamma (n,(1-p)/p) variable */ r = (Real)n; a = p/(1.0F-p); y = gengam(a,r); /* Generate a random Poisson(y) variable */ ignnbn = ignpoi(y); return ignnbn; } static FourByteLong ignpoi(ConstReal mu) /* ********************************************************************** FourByteLong ignpoi(Real mu) GENerate POIsson random deviate Function Generates a single random deviate from a Poisson distribution with mean AV. Arguments av --> The mean of the Poisson distribution from which a random deviate is to be generated. genexp <-- The random deviate. Method Renames KPOIS from TOMS as slightly modified by BWB to use RANF instead of SUNIF. For details see: Ahrens, J.H. and Dieter, U. Computer Generation of Poisson Deviates From Modified Normal Distributions. ACM Trans. Math. Software, 8, 2 (June 1982),163-179 ********************************************************************** ********************************************************************** P O I S S O N DISTRIBUTION ********************************************************************** ********************************************************************** FOR DETAILS SEE: AHRENS, J.H. AND DIETER, U. COMPUTER GENERATION OF POISSON DEVIATES FROM MODIFIED NORMAL DISTRIBUTIONS. ACM TRANS. MATH. SOFTWARE, 8,2 (JUNE 1982), 163 - 179. (SLIGHTLY MODIFIED VERSION OF THE PROGRAM IN THE ABOVE ARTICLE) ********************************************************************** INTEGER FUNCTION IGNPOI(IR,MU) INPUT: IR=CURRENT STATE OF BASIC RANDOM NUMBER GENERATOR MU=MEAN MU OF THE POISSON DISTRIBUTION OUTPUT: IGNPOI=SAMPLE FROM THE POISSON-(MU)-DISTRIBUTION MUPREV=PREVIOUS MU, MUOLD=MU AT LAST EXECUTION OF STEP P OR B. TABLES: COEFFICIENTS A0-A7 FOR STEP F. FACTORIALS FACT COEFFICIENTS A(K) - FOR PX = FK*V*V*SUM(A(K)*V**K)-DEL SEPARATION OF CASES A AND B */ { static Real a0 = -0.5; static Real a1 = 0.3333333; static Real a2 = -0.2500068; static Real a3 = 0.2000118; static Real a4 = -0.1661269; static Real a5 = 0.1421878; static Real a6 = -0.1384794; static Real a7 = 0.125006; static Real muold = 0.0; static Real muprev = 0.0; static Real fact[10] = { 1.0,1.0,2.0,6.0,24.0,120.0,720.0,5040.0,40320.0,362880.0 }; static FourByteLong ignpoi,j,k,kflag,l,m; static Real b1,b2,c,c0,c1,c2,c3,d,del,difmuk,e,fk,fx,fy,g,omega,p,p0,px,py,q,s, t,u,v,x,xx,pp[35]; if(mu == muprev) goto S10; if(mu < 10.0) goto S120; /* C A S E A. (RECALCULATION OF S,D,L IF MU HAS CHANGED) */ muprev = mu; s = sqrt(mu); d = 6.0*mu*mu; /* THE POISSON PROBABILITIES PK EXCEED THE DISCRETE NORMAL PROBABILITIES FK WHENEVER K >= M(MU). L=IFIX(MU-1.1484) IS AN UPPER BOUND TO M(MU) FOR ALL MU >= 10 . */ l = (FourByteLong) (mu-1.1484); S10: /* STEP N. NORMAL SAMPLE - SNORM(IR) FOR STANDARD NORMAL DEVIATE */ g = mu+s*snorm(); if(g < 0.0) goto S20; ignpoi = (FourByteLong) (g); /* STEP I. IMMEDIATE ACCEPTANCE IF IGNPOI IS LARGE ENOUGH */ if(ignpoi >= l) return ignpoi; /* STEP S. SQUEEZE ACCEPTANCE - SUNIF(IR) FOR (0,1)-SAMPLE U */ fk = (Real)ignpoi; difmuk = mu-fk; u = ranf(); if(d*u >= difmuk*difmuk*difmuk) return ignpoi; S20: /* STEP P. PREPARATIONS FOR STEPS Q AND H. (RECALCULATIONS OF PARAMETERS IF NECESSARY) .3989423=(2*PI)**(-.5) .416667E-1=1./24. .1428571=1./7. THE QUANTITIES B1, B2, C3, C2, C1, C0 ARE FOR THE HERMITE APPROXIMATIONS TO THE DISCRETE NORMAL PROBABILITIES FK. C=.1069/MU GUARANTEES MAJORIZATION BY THE 'HAT'-FUNCTION. */ if(mu == muold) goto S30; muold = mu; omega = 0.3989423/s; b1 = 4.166667E-2/mu; b2 = 0.3*b1*b1; c3 = 0.1428571*b1*b2; c2 = b2-15.0*c3; c1 = b1-6.0*b2+45.0*c3; c0 = 1.0-b1+3.0*b2-15.0*c3; c = 0.1069/mu; S30: if(g < 0.0) goto S50; /* 'SUBROUTINE' F IS CALLED (KFLAG=0 FOR CORRECT RETURN) */ kflag = 0; goto S70; S40: /* STEP Q. QUOTIENT ACCEPTANCE (RARE CASE) */ if(fy-u*fy <= py*exp(px-fx)) return ignpoi; S50: /* STEP E. EXPONENTIAL SAMPLE - SEXPO(IR) FOR STANDARD EXPONENTIAL DEVIATE E AND SAMPLE T FROM THE LAPLACE 'HAT' (IF T <= -.6744 THEN PK < FK FOR ALL MU >= 10.) */ e = sexpo(); u = ranf(); u += (u-1.0); t = 1.8+fsign(e,u); if(t <= -0.6744) goto S50; ignpoi = (FourByteLong) (mu+s*t); fk = (Real)ignpoi; difmuk = mu-fk; /* 'SUBROUTINE' F IS CALLED (KFLAG=1 FOR CORRECT RETURN) */ kflag = 1; goto S70; S60: /* STEP H. HAT ACCEPTANCE (E IS REPEATED ON REJECTION) */ if(c*fabs(u) > py*exp(px+e)-fy*exp(fx+e)) goto S50; return ignpoi; S70: /* STEP F. 'SUBROUTINE' F. CALCULATION OF PX,PY,FX,FY. CASE IGNPOI .LT. 10 USES FACTORIALS FROM TABLE FACT */ if(ignpoi >= 10) goto S80; px = -mu; py = pow(mu,(double)ignpoi)/ *(fact+ignpoi); goto S110; S80: /* CASE IGNPOI .GE. 10 USES POLYNOMIAL APPROXIMATION A0-A7 FOR ACCURACY WHEN ADVISABLE .8333333E-1=1./12. .3989423=(2*PI)**(-.5) */ del = 8.333333E-2/fk; del -= (4.8*del*del*del); v = difmuk/fk; if(fabs(v) <= 0.25) goto S90; px = fk*log(1.0+v)-difmuk-del; goto S100; S90: px = fk*v*v*(((((((a7*v+a6)*v+a5)*v+a4)*v+a3)*v+a2)*v+a1)*v+a0)-del; S100: py = 0.3989423/sqrt(fk); S110: x = (0.5-difmuk)/s; xx = x*x; fx = -0.5*xx; fy = omega*(((c3*xx+c2)*xx+c1)*xx+c0); if(kflag <= 0) goto S40; goto S60; S120: /* C A S E B. (START NEW TABLE AND CALCULATE P0 IF NECESSARY) */ muprev = 0.0; if(mu == muold) goto S130; muold = mu; m = IMAX(1L,(FourByteLong) (mu)); l = 0; p = exp(-mu); q = p0 = p; S130: /* STEP U. UNIFORM SAMPLE FOR INVERSION METHOD */ u = ranf(); ignpoi = 0; if(u <= p0) return ignpoi; /* STEP T. TABLE COMPARISON UNTIL THE END PP(L) OF THE PP-TABLE OF CUMULATIVE POISSON PROBABILITIES (0.458=PP(9) FOR MU=10) */ if(l == 0) goto S150; j = 1; if(u > 0.458) j = IMIN(l,m); for (k=j; k<=l; k++) { if(u <= *(pp+k-1)) goto S180; } if(l == 35) goto S130; S150: /* STEP C. CREATION OF NEW POISSON PROBABILITIES P AND THEIR CUMULATIVES Q=PP(K) */ l += 1; for (k=l; k<=35; k++) { p = p*mu/(Real)k; q += p; *(pp+k-1) = q; if(u <= q) goto S170; } l = 35; goto S130; S170: l = k; S180: ignpoi = k; return ignpoi; } extern FourByteLong ignuin(const FourByteLong low, const FourByteLong high) /* ********************************************************************** FourByteLong ignuin(FourByteLong low,FourByteLong high) GeNerate Uniform INteger Function Generates an integer uniformly distributed between LOW and HIGH. Arguments low --> Low bound (inclusive) on integer value to be generated high --> High bound (inclusive) on integer value to be generated Note If (HIGH-LOW) > 2,147,483,561 prints error message on * unit and stops the program. ********************************************************************** IGNLGI generates integers between 1 and 2147483562 MAXNUM is 1 less than maximum generable value */ { #define maxnum 2147483561L static FourByteLong ignuin,ign,maxnow,range,ranp1; if(!(low > high)) goto S10; stop("ERROR low > high in ignuin"); S10: range = high-low; if(!(range > maxnum)) goto S20; stop("ERROR high - low too large in ignuin"); S20: if(!(low == high)) goto S30; ignuin = low; return ignuin; S30: /* Number to be generated should be in range 0..RANGE Set MAXNOW so that the number of integers in 0..MAXNOW is an integral multiple of the number in 0..RANGE */ ranp1 = range+1; maxnow = maxnum/ranp1*ranp1; S40: ign = ignlgi()-1; if(!(ign <= maxnow)) goto S50; ignuin = low+ign%ranp1; return ignuin; S50: goto S40; #undef maxnum #undef err1 #undef err2 } FourByteLong lennob(const char *const str) // not used in AutoDock code /* Returns the length of str ignoring trailing blanks but not other white space. */ { FourByteLong i, i_nb; for (i=0, i_nb= -1L; *(str+i); i++) if ( *(str+i) != ' ' ) i_nb = i; return (i_nb+1); } extern FourByteLong mltmod(const FourByteLong a, const FourByteLong s, const FourByteLong m) /* ********************************************************************** FourByteLong mltmod(FourByteLong a,FourByteLong s,FourByteLong m) Returns (A*S) MOD M This is a transcription from Pascal to Fortran of routine MULtMod_Decompos from the paper L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package with Splitting Facilities." ACM Transactions on Mathematical Software, 17:98-111 (1991) Arguments a, s, m --> ********************************************************************** */ { #define h 32768L static FourByteLong mltmod,a0,a1,k,p,q,qh,rh; /* H = 2**((b-2)/2) where b = 32 because we are using a 32 bit machine. On a different machine recompute H */ if((a <= 0 || a >= m || s <= 0 || s >= m)) { char errmsg[300]; fputs(" a, m, s out of order in mltmod - ABORT!",stderr); sprintf(errmsg, "BUG: a, s, m out of order in mltmod - ABORT! \n" \ " a = %12ld s = %12ld m = %12ld sizeof(FourByteLong)= %d\n" \ " ERROR in mltmod : mltmod requires: 0 < a < m; 0 < s < m", \ (long) a, (long) s, (long) m, (int) sizeof mltmod); stop(errmsg); } if(!(a < h)) goto S20; a0 = a; p = 0; goto S120; S20: a1 = a/h; a0 = a-h*a1; qh = m/h; rh = m-h*qh; if(!(a1 >= h)) goto S50; a1 -= h; k = s/qh; p = h*(s-k*qh)-k*rh; S30: if(!(p < 0)) goto S40; p += m; goto S30; S40: goto S60; S50: p = 0; S60: /* P = (A2*S*H)MOD M */ if(!(a1 != 0)) goto S90; q = m/a1; k = s/q; p -= (k*(m-a1*q)); if(p > 0) p -= m; p += (a1*(s-k*q)); S70: if(!(p < 0)) goto S80; p += m; goto S70; S90: S80: k = p/qh; /* P = ((A2*H + A1)*S)MOD M */ p = h*(p-k*qh)-k*rh; S100: if(!(p < 0)) goto S110; p += m; goto S100; S120: S110: if(!(a0 != 0)) goto S150; /* P = ((A2*H + A1)*H*S)MOD M */ q = m/a0; k = s/q; p -= (k*(m-a0*q)); if(p > 0) p -= m; p += (a0*(s-k*q)); S130: if(!(p < 0)) goto S140; p += m; goto S130; S150: S140: mltmod = p; return mltmod; #undef h } void phrtsd(const char *const phrase, FourByteLong *const seed1, FourByteLong *const seed2) // not used in AutoDock code /* ********************************************************************** void phrtsd(char* phrase,FourByteLong *seed1,FourByteLong *seed2) PHRase To SeeDs Function Uses a phrase (character string) to generate two seeds for the RGN random number generator. Arguments phrase --> Phrase to be used for random number generation seed1 <-- First seed for generator seed2 <-- Second seed for generator Note Trailing blanks are eliminated before the seeds are generated. Generated seed values will fall in the range 1..2^30 (1..1,073,741,824) ********************************************************************** */ { static char table[] = "abcdefghijklmnopqrstuvwxyz\ ABCDEFGHIJKLMNOPQRSTUVWXYZ\ 0123456789\ !@#$%^&*()_+[];:'\\\"<>?,./"; FourByteLong ix; static FourByteLong twop30 = 1073741824L; static FourByteLong shift[5] = { 1L,64L,4096L,262144L,16777216L }; static FourByteLong i,ichr,j,lphr,values[5]; FourByteLong lennob(const char *const str); *seed1 = 1234567890L; *seed2 = 123456789L; lphr = lennob(phrase); if(lphr < 1) return; for (i=0; i<=(lphr-1); i++) { for (ix=0; table[ix]; ix++) if (*(phrase+i) == table[ix]) break; if (!table[ix]) ix = 0; ichr = ix % 64; if(ichr == 0) ichr = 63; for (j=1; j<=5; j++) { *(values+j-1) = ichr-j; if(*(values+j-1) < 1) *(values+j-1) += 63; } for (j=1; j<=5; j++) { *seed1 = ( *seed1+*(shift+j-1)**(values+j-1) ) % twop30; /*gmm 2-24-98 *seed2 = ( *seed2+*(shift+j-1)**(values+6-j-1)) % twop30;*/ *seed2 = ( *seed2+*(shift+j-1)**(values+5-j) ) % twop30; } } #undef twop30 } extern Real ranf(void) /* ********************************************************************** Real ranf(void) RANDom number generator as a Function Returns a random Realing point number from a uniform distribution over 0 - 1 (endpoints of this interval are not returned) using the current generator This is a transcription from Pascal to Fortran of routine Uniform_01 from the paper L'Ecuyer, P. and Cote, S. "Implementing a Random Number Package with Splitting Facilities." ACM Transactions on Mathematical Software, 17:98-111 (1991) ********************************************************************** */ { static Real ranf; /* 4.656613057E-10 is 1/M1 M1 is set in a data statement in IGNLGI and is currently 2147483563. If M1 changes, change this also. */ ranf = ignlgi()*4.656613057E-10; return ranf; } void setgmn(const Real *const meanv, Real *const covm, const FourByteLong p, Real *const parm) // not used in AutoDock code /* ********************************************************************** void setgmn(Real *meanv,Real *covm,FourByteLong p,Real *parm) SET Generate Multivariate Normal random deviate Function Places P, MEANV, and the Cholesky factoriztion of COVM in GENMN. Arguments meanv --> Mean vector of multivariate normal distribution. covm <--> (Input) Covariance matrix of the multivariate normal distribution (Output) Destroyed on output p --> Dimension of the normal, or length of MEANV. parm <-- Array of parameters needed to generate multivariate norma deviates (P, MEANV and Cholesky decomposition of COVM). 1 : 1 - P 2 : P + 1 - MEANV P+2 : P*(P+3)/2 + 1 - Cholesky decomposition of COVM Needed dimension is (p*(p+3)/2 + 1) ********************************************************************** */ { extern void spofa(/* not const */ Real *const a,const FourByteLong lda,const FourByteLong n,/* not const */ FourByteLong *const info); /* not used: static FourByteLong T1; */ static FourByteLong i,icount,info,j,D2,D3,D4,D5; /* not used: T1 = p*(p+3)/2+1; */ /* TEST THE INPUT */ if(!(p <= 0)) goto S10; fprintf(stderr,"Value of P: %12ld\n",p); stop("ERROR P nonpos in setgmn"); S10: *parm = p; /* PUT P AND MEANV INTO PARM */ for (i=2,D2=1,D3=(p+1-i+D2)/D2; D3>0; D3--,i+=D2) *(parm+i-1) = *(meanv+i-2); /* Cholesky decomposition to find A s.t. trans(A)*(A) = COVM */ spofa(covm,p,p,&info); if(!(info != 0)) goto S30; stop("ERROR COVM in setgmn: COVM not positive definite "); S30: icount = p+1; /* PUT UPPER HALF OF A, WHICH IS NOW THE CHOLESKY FACTOR, INTO PARM COVM(1,1) = PARM(P+2) COVM(1,2) = PARM(P+3) : COVM(1,P) = PARM(2P+1) COVM(2,2) = PARM(2P+2) ... */ for (i=1,D4=1,D5=(p-i+D4)/D4; D5>0; D5--,i+=D4) { for (j=i-1; j *q1) goto S60; sexpo = a+u; return sexpo; S60: i = 1; ustar = ranf(); umin = ustar; S70: ustar = ranf(); if(ustar < umin) umin = ustar; i += 1; if(u > *(q+i-1)) goto S70; sexpo = a+umin**q1; return sexpo; } static Real sgamma(ConstReal a) /* ********************************************************************** (STANDARD-) G A M M A DISTRIBUTION ********************************************************************** ********************************************************************** PARAMETER A >= 1.0 ! ********************************************************************** FOR DETAILS SEE: AHRENS, J.H. AND DIETER, U. GENERATING GAMMA VARIATES BY A MODIFIED REJECTION TECHNIQUE. COMM. ACM, 25,1 (JAN. 1982), 47 - 54. STEP NUMBERS CORRESPOND TO ALGORITHM 'GD' IN THE ABOVE PAPER (STRAIGHTFORWARD IMPLEMENTATION) Modified by Barry W. Brown, Feb 3, 1988 to use RANF instead of SUNIF. The argument IR thus goes away. ********************************************************************** PARAMETER 0.0 < A < 1.0 ! ********************************************************************** FOR DETAILS SEE: AHRENS, J.H. AND DIETER, U. COMPUTER METHODS FOR SAMPLING FROM GAMMA, BETA, POISSON AND BINOMIAL DISTRIBUTIONS. COMPUTING, 12 (1974), 223 - 246. (ADAPTED IMPLEMENTATION OF ALGORITHM 'GS' IN THE ABOVE PAPER) ********************************************************************** INPUT: A =PARAMETER (MEAN) OF THE STANDARD GAMMA DISTRIBUTION OUTPUT: SGAMMA = SAMPLE FROM THE GAMMA-(A)-DISTRIBUTION COEFFICIENTS Q(K) - FOR Q0 = SUM(Q(K)*A**(-K)) COEFFICIENTS A(K) - FOR Q = Q0+(T*T/2)*SUM(A(K)*V**K) COEFFICIENTS E(K) - FOR EXP(Q)-1 = SUM(E(K)*Q**K) PREVIOUS A PRE-SET TO ZERO - AA IS A', AAA IS A" SQRT32 IS THE SQUAREROOT OF 32 = 5.656854249492380 */ { static Real q1 = 4.166669E-2; static Real q2 = 2.083148E-2; static Real q3 = 8.01191E-3; static Real q4 = 1.44121E-3; static Real q5 = -7.388E-5; static Real q6 = 2.4511E-4; static Real q7 = 2.424E-4; static Real a1 = 0.3333333; static Real a2 = -0.250003; static Real a3 = 0.2000062; static Real a4 = -0.1662921; static Real a5 = 0.1423657; static Real a6 = -0.1367177; static Real a7 = 0.1233795; static Real e1 = 1.0; static Real e2 = 0.4999897; static Real e3 = 0.166829; static Real e4 = 4.07753E-2; static Real e5 = 1.0293E-2; static Real aa = 0.0; static Real aaa = 0.0; static Real sqrt32 = 5.656854; static Real sgamma,s2,s,d,t,x,u,r,q0,b,si,c,v,q,e,w,p; if(a == aa) goto S10; if(a < 1.0) goto S120; /* STEP 1: RECALCULATIONS OF S2,S,D IF A HAS CHANGED */ aa = a; s2 = a-0.5; s = sqrt(s2); d = sqrt32-12.0*s; S10: /* STEP 2: T=STANDARD NORMAL DEVIATE, X=(S,1/2)-NORMAL DEVIATE. IMMEDIATE ACCEPTANCE (I) */ t = snorm(); x = s+0.5*t; sgamma = x*x; if(t >= 0.0) return sgamma; /* STEP 3: U= 0,1 -UNIFORM SAMPLE. SQUEEZE ACCEPTANCE (S) */ u = ranf(); if(d*u <= t*t*t) return sgamma; /* STEP 4: RECALCULATIONS OF Q0,B,SI,C IF NECESSARY */ if(a == aaa) goto S40; aaa = a; r = 1.0/ a; q0 = ((((((q7*r+q6)*r+q5)*r+q4)*r+q3)*r+q2)*r+q1)*r; /* APPROXIMATION DEPENDING ON SIZE OF PARAMETER A THE CONSTANTS IN THE EXPRESSIONS FOR B, SI AND C WERE ESTABLISHED BY NUMERICAL EXPERIMENTS */ if(a <= 3.686) goto S30; if(a <= 13.022) goto S20; /* CASE 3: A .GT. 13.022 */ b = 1.77; si = 0.75; c = 0.1515/s; goto S40; S20: /* CASE 2: 3.686 .LT. A .LE. 13.022 */ b = 1.654+7.6E-3*s2; si = 1.68/s+0.275; c = 6.2E-2/s+2.4E-2; goto S40; S30: /* CASE 1: A .LE. 3.686 */ b = 0.463+s+0.178*s2; si = 1.235; c = 0.195/s-7.9E-2+1.6E-1*s; S40: /* STEP 5: NO QUOTIENT TEST IF X NOT POSITIVE */ if(x <= 0.0) goto S70; /* STEP 6: CALCULATION OF V AND QUOTIENT Q */ v = t/(s+s); if(fabs(v) <= 0.25) goto S50; q = q0-s*t+0.25*t*t+(s2+s2)*log(1.0+v); goto S60; S50: q = q0+0.5*t*t*((((((a7*v+a6)*v+a5)*v+a4)*v+a3)*v+a2)*v+a1)*v; S60: /* STEP 7: QUOTIENT ACCEPTANCE (Q) */ if(log(1.0-u) <= q) return sgamma; S70: /* STEP 8: E=STANDARD EXPONENTIAL DEVIATE U= 0,1 -UNIFORM DEVIATE T=(B,SI)-DOUBLE EXPONENTIAL (LAPLACE) SAMPLE */ e = sexpo(); u = ranf(); u += (u-1.0); t = b+fsign(si*e,u); /* STEP 9: REJECTION IF T .LT. TAU(1) = -.71874483771719 */ if(t < -0.7187449) goto S70; /* STEP 10: CALCULATION OF V AND QUOTIENT Q */ v = t/(s+s); if(fabs(v) <= 0.25) goto S80; q = q0-s*t+0.25*t*t+(s2+s2)*log(1.0+v); goto S90; S80: q = q0+0.5*t*t*((((((a7*v+a6)*v+a5)*v+a4)*v+a3)*v+a2)*v+a1)*v; S90: /* STEP 11: HAT ACCEPTANCE (H) (IF Q NOT POSITIVE GO TO STEP 8) */ if(q <= 0.0) goto S70; if(q <= 0.5) goto S100; w = exp(q)-1.0; goto S110; S100: w = ((((e5*q+e4)*q+e3)*q+e2)*q+e1)*q; S110: /* IF T IS REJECTED, SAMPLE AGAIN AT STEP 8 */ if(c*fabs(u) > w*exp(e-0.5*t*t)) goto S70; x = s+0.5*t; sgamma = x*x; return sgamma; S120: /* ALTERNATE METHOD FOR PARAMETERS A BELOW 1 (.3678794=EXP(-1.)) */ aa = 0.0; b = 1.0+0.3678794*a; S130: p = b*ranf(); if(p >= 1.0) goto S140; sgamma = exp(log(p)/ a); if(sexpo() < sgamma) goto S130; return sgamma; S140: sgamma = -log((b-p)/ a); if(sexpo() < (1.0-a)*log(sgamma)) goto S130; return sgamma; } static Real snorm(void) /* ********************************************************************** (STANDARD-) N O R M A L DISTRIBUTION ********************************************************************** ********************************************************************** FOR DETAILS SEE: AHRENS, J.H. AND DIETER, U. EXTENSIONS OF FORSYTHE'S METHOD FOR RANDOM SAMPLING FROM THE NORMAL DISTRIBUTION. MATH. COMPUT., 27,124 (OCT. 1973), 927 - 937. ALL STATEMENT NUMBERS CORRESPOND TO THE STEPS OF ALGORITHM 'FL' (M=5) IN THE ABOVE PAPER (SLIGHTLY MODIFIED IMPLEMENTATION) Modified by Barry W. Brown, Feb 3, 1988 to use RANF instead of SUNIF. The argument IR thus goes away. ********************************************************************** THE DEFINITIONS OF THE CONSTANTS A(K), D(K), T(K) AND H(K) ARE ACCORDING TO THE ABOVEMENTIONED ARTICLE */ { static Real a[32] = { 0.0,3.917609E-2,7.841241E-2,0.11777,0.1573107,0.1970991,0.2372021,0.2776904, 0.3186394,0.36013,0.4022501,0.4450965,0.4887764,0.5334097,0.5791322, 0.626099,0.6744898,0.7245144,0.7764218,0.8305109,0.8871466,0.9467818, 1.00999,1.077516,1.150349,1.229859,1.318011,1.417797,1.534121,1.67594, 1.862732,2.153875 }; static Real d[31] = { 0.0,0.0,0.0,0.0,0.0,0.2636843,0.2425085,0.2255674,0.2116342,0.1999243, 0.1899108,0.1812252,0.1736014,0.1668419,0.1607967,0.1553497,0.1504094, 0.1459026,0.14177,0.1379632,0.1344418,0.1311722,0.128126,0.1252791, 0.1226109,0.1201036,0.1177417,0.1155119,0.1134023,0.1114027,0.1095039 }; static Real t[31] = { 7.673828E-4,2.30687E-3,3.860618E-3,5.438454E-3,7.0507E-3,8.708396E-3, 1.042357E-2,1.220953E-2,1.408125E-2,1.605579E-2,1.81529E-2,2.039573E-2, 2.281177E-2,2.543407E-2,2.830296E-2,3.146822E-2,3.499233E-2,3.895483E-2, 4.345878E-2,4.864035E-2,5.468334E-2,6.184222E-2,7.047983E-2,8.113195E-2, 9.462444E-2,0.1123001,0.136498,0.1716886,0.2276241,0.330498,0.5847031 }; static Real h[31] = { 3.920617E-2,3.932705E-2,3.951E-2,3.975703E-2,4.007093E-2,4.045533E-2, 4.091481E-2,4.145507E-2,4.208311E-2,4.280748E-2,4.363863E-2,4.458932E-2, 4.567523E-2,4.691571E-2,4.833487E-2,4.996298E-2,5.183859E-2,5.401138E-2, 5.654656E-2,5.95313E-2,6.308489E-2,6.737503E-2,7.264544E-2,7.926471E-2, 8.781922E-2,9.930398E-2,0.11556,0.1404344,0.1836142,0.2790016,0.7010474 }; static FourByteLong i; static Real snorm,u,s,ustar,aa,w,y,tt; u = ranf(); s = 0.0; if(u > 0.5) s = 1.0; u += (u-s); u = 32.0*u; i = (FourByteLong) (u); if(i == 32) i = 31; if(i == 0) goto S100; /* START CENTER */ ustar = u-(Real)i; aa = *(a+i-1); S40: if(ustar <= *(t+i-1)) goto S60; w = (ustar-*(t+i-1))**(h+i-1); S50: /* EXIT (BOTH CASES) */ y = aa+w; snorm = y; if(s == 1.0) snorm = -y; return snorm; S60: /* CENTER CONTINUED */ u = ranf(); w = u*(*(a+i)-aa); tt = (0.5*w+aa)*w; goto S80; S70: tt = u; ustar = ranf(); S80: if(ustar > tt) goto S50; u = ranf(); if(ustar >= u) goto S70; ustar = ranf(); goto S40; S100: /* START TAIL */ i = 6; aa = *(a+31); goto S120; S110: aa += *(d+i-1); i += 1; S120: u += u; if(u < 1.0) goto S110; u -= 1.0; S140: w = u**(d+i-1); tt = (0.5*w+aa)*w; goto S160; S150: tt = u; S160: ustar = ranf(); if(ustar > tt) goto S50; u = ranf(); if(ustar >= u) goto S150; u = ranf(); goto S140; } static inline Real fsign(ConstReal num, ConstReal sign ) /* Transfers sign of argument sign to argument num */ { if ( ( sign>0.0f && num<0.0f ) || ( sign<0.0f && num>0.0f ) ) return -num; else return num; } src/autodock/ranlib.h0000444000017400001520000000642211535327035013053 0ustar mpmgl/* $Id: ranlib.h,v 1.9 2011/03/08 04:18:37 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /* Prototypes for all user accessible RANLIB routines: note only a few are used in AutoDock */ #ifndef _RANLIB_H #define _RANLIB_H #include "typedefs.h" //extern void advnst(const FourByteLong k); extern Real genbet(ConstReal aa,ConstReal bb); //extern Real genchi(ConstReal df); extern Real genexp(ConstReal av); extern Real genf(ConstReal dfn, ConstReal dfd); //extern Real gengam(ConstReal a,ConstReal r); extern void genmn(const Real *const parm, /* not const */ Real *const x, /* not const */ Real *const work); extern void genmul(const FourByteLong n,const Real *const p,const FourByteLong ncat,/* not const */ FourByteLong *const ix); //extern Real gennch(ConstReal df,ConstReal xnonc); extern Real gennf(ConstReal dfn, ConstReal dfd, ConstReal xnonc); extern Real gennor(ConstReal av,ConstReal sd); // referenced by ls.h extern void genprm(/* not const */FourByteLong *const iarray,const int larray); extern Real genunf(ConstReal low,ConstReal high); // referenced by ls.h //extern void getsd(FourByteLong *const iseed1,FourByteLong *const iseed2); extern void gscgn(const FourByteLong getset,const FourByteLong *g); // implemented and used by com.cc //extern FourByteLong ignbin(const FourByteLong n,ConstReal pp); extern FourByteLong ignnbn(const FourByteLong n,ConstReal p); extern FourByteLong ignlgi(void); // referenced by gs.cc //extern FourByteLong ignpoi(ConstReal mu); extern FourByteLong ignuin(const FourByteLong low,const FourByteLong high); // referenced by gs.cc extern void initgn(const FourByteLong isdtyp); // referenced by main.cc extern FourByteLong mltmod(const FourByteLong a,const FourByteLong s,const FourByteLong m); // referenced by com.cc //extern void phrtsd(const char *const phrase,FourByteLong *const seed1,FourByteLong *const seed2); extern Real ranf(void); // referenced by gs.cc extern void setall(const FourByteLong iseed1,const FourByteLong iseed2); // referenced by main.cc //extern void setant(const FourByteLong qvalue); //extern void setgmn(const Real *const meanv,Real *const covm,const FourByteLong p,Real *const parm); extern void setsd(const FourByteLong iseed1,const FourByteLong iseed2); // reference by com.cc //extern Real sexpo(void); //extern Real sgamma(ConstReal a); //extern Real snorm(void); //extern Real rcauchy(ConstReal , ConstReal ); //extern Real scauchy1(void); // referenced by gencau.cc extern Real scauchy2(void); // referenced by gencau.cc #endif src/autodock/readPDBQT.cc0000444000017400001520000007103412042074603013443 0ustar mpmgl/* $Id: readPDBQT.cc,v 1.42 2012/10/24 23:28:03 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include #include /* tolower */ #include #include "readPDBQT.h" #include "PDBQT_tokens.h" #include "structs.h" #include "atom_parameter_manager.h" #include "stack.h" #include "timesys.h" // for struct tms /*----------------------------------------------------------------------------*/ extern int parse_tors_mode; extern char *programname; /*----------------------------------------------------------------------------*/ Molecule readPDBQT(char input_line[LINE_LEN], const int num_atom_maps, int *const P_natom, Real crdpdb[MAX_ATOMS][NTRN], Real charge[MAX_ATOMS], Boole *const P_B_haveCharges, int map_index[MAX_ATOMS], //was:int type[MAX_ATOMS] int bond_index[MAX_ATOMS], char pdbaname[MAX_ATOMS][5], char *const FN_ligand, char *const FN_flexres, const Boole B_have_flexible_residues, char atomstuff[MAX_ATOMS][MAX_CHARS], int *const P_n_heavy_atoms_in_ligand, int *P_true_ligand_atoms, // set Boole *const P_B_constrain, int *const P_atomC1, int *const P_atomC2, Real *const P_sqlower, Real *const P_squpper, int *const P_ntor, // number of torsions in lig + flexres int *const P_ntor_ligand, // the number of torsions in the ligand (excluding the flexible residues in receptor) int tlist[MAX_TORS][MAX_ATOMS], Real vt[MAX_TORS][NTRN], int *const P_Nnb, int Nnb_array[3], NonbondParam *const nonbondlist, const Clock& jobStart, const struct tms& tms_jobStart, const char *const hostnm, int *const P_ntorsdof, int ignore_inter[MAX_ATOMS], const int B_include_1_4_interactions, /* not const */ char PDBQT_record[MAX_RECORDS][LINE_LEN], /* not const */ int end_of_branch[MAX_TORS], const int debug, const int outlev, FILE *logFile ) { FILE *FP_ligand; FILE *FP_flexres; static char dummy[LINE_LEN]; static char error_message[LINE_LEN]; static char message[LINE_LEN]; Real aq = 0.; Real lq = 0.; Real total_charge_ligand = 0.; Real uq = 0.; int branch_last_piece[MAX_TORS+2];//0 unused, 1 means ROOT static int atomnumber[MAX_RECORDS]; int iq = 0; int natom = 0; static int nbmatrix[MAX_ATOMS][MAX_ATOMS]; int nrecord = 0; int nligand_record = 0; int ntor = 0; static int ntype[MAX_ATOMS]; static int rigid_piece[MAX_ATOMS]; int keyword_id = -1; int nres = 0; int nrigid_piece = 0; int piece; int errorcode = 0; Boole B_found_begin_res = FALSE; //tracks whether any flexres found Boole B_found_first_flexres = FALSE; //tracks whether first flexres ROOT found Boole B_has_conect_records = FALSE; Boole B_is_in_branch = FALSE; Boole B_is_in_flexres = FALSE; register int i = 0; register int j = 0; static Real QTOL = 0.050;//rh increased from 0.005 4/2009 // Definitions to help determine the end_of_branch array for "Branch Crossover Mode". // The "end_of_branch" array is like a dictionary, where the index corresponds to the key // and is the number of the torsion to be crossed over, while the value is the number // of the first torsion after the last torsion in the sub-tree (or "branch") being exchanged. stack s; // Stack used to determine the values for the end_of_branch[] array int parent; Molecule mol; ParameterEntry this_parameter_entry; for (i = 0; i < MAX_RECORDS; i++) { atomnumber[i] = 0; } for (i = 0; i < MAX_ATOMS; i++) { ntype[i] = 0; rigid_piece[i] = 0; } for (i = 0; i < MAX_TORS+2; i++) { branch_last_piece[i] = 0;//0 unused, 1 means ROOT } // Create the stack s = stack_create( MAX_TORS+2 ); if (debug > 0) { pr(logFile, "DEBUG: 170: stack_create(%d)\n", MAX_TORS+2 ); } // Initialize the stack piece = -1; // "sentinel" value stack_push(s, piece); if (debug > 0) { pr(logFile, "DEBUG: 176: stack_push(s, %d)\n", piece ); } // Attempt to open the ligand PDBQT file... sscanf(input_line, "%*s %s", FN_ligand); if (openFile(FN_ligand, "r", &FP_ligand, jobStart, tms_jobStart, TRUE)) { pr(logFile, "Ligand PDBQT file = \"%s\"\n\n", FN_ligand); } if (B_have_flexible_residues) { // Attempt to open the flexible residue PDBQT file... if (openFile(FN_flexres, "r", &FP_flexres, jobStart, tms_jobStart, TRUE)) { if(outlev>=LOGBASIC) pr(logFile, "Flexible Residues PDBQT file = \"%s\"\n\n", FN_flexres); } } // Count the number of records in the Ligand PDBQT file first... nligand_record = 0; while (fgets(dummy, LINE_LEN, FP_ligand) != NULL) { ++nligand_record; } (void) fclose(FP_ligand); nrecord = nligand_record; if (B_have_flexible_residues) { // Count the number of records in the Flexible Residue PDBQT file next, // but don't reset the counter... while (fgets(dummy, LINE_LEN, FP_flexres) != NULL) { ++nrecord; } (void) fclose(FP_flexres); } // Set the nrecord-th entry of PDBQT_record to NULL, aka '\0' (void) strcpy(PDBQT_record[nrecord], "\0"); // Read in the PDBQT file(s) if there are not too many records if (nrecord > MAX_RECORDS) { prStr(error_message, "ERROR: %d records read in, but only dimensioned for %d.\nChange \"MAX_RECORDS\" in \"constants.h\".", nrecord, MAX_RECORDS); stop(error_message); } else { // Read in the input Ligand PDBQT file... if (openFile(FN_ligand, "r", &FP_ligand, jobStart, tms_jobStart, TRUE)) { if(outlev>=LOGFORADT){ pr(logFile, "INPUT LIGAND PDBQT FILE:"); pr(logFile, "\n________________________\n\n"); } for (i = 0; i < nligand_record; i++) { if (fgets(PDBQT_record[i], LINE_LEN, FP_ligand) != NULL) { if(outlev>=LOGFORADT) pr(logFile, "INPUT-LIGAND-PDBQT: %s", PDBQT_record[i]); } } // i if(outlev>=LOGFORADT) pr(logFile, UnderLine); } // if (void) fclose(FP_ligand); if (B_have_flexible_residues) { // Read in the input Flexible Residues PDBQT file... if (openFile(FN_flexres, "r", &FP_flexres, jobStart, tms_jobStart, TRUE)) { pr(logFile, "INPUT FLEXIBLE RESIDUES PDBQT FILE:"); pr(logFile, "\n___________________________________\n\n"); for (i = nligand_record; i < nrecord; i++) { if (fgets(PDBQT_record[i], LINE_LEN, FP_flexres) != NULL) { pr(logFile, "INPUT-FLEXRES-PDBQT: %s", PDBQT_record[i]); } } // i pr(logFile, UnderLine); } // if (void) fclose(FP_flexres); } } // if // Count the ATOMs and HETATMs; store the (x,y,z) coordinates... // Also, check for any BEGIN_RES records, for receptor flexibility... if(outlev>=LOGLIGREAD) { pr(logFile, "\nDetermining Atom Types and Parameters for the Moving Atoms\n"); pr(logFile, "__________________________________________________________\n\n"); } natom = 0; //debug = 1; // Loop over all the lines in either the ligand or the "reconstructed" combined-ligand-flexible-residues file for (i = 0; i < nrecord; i++) { strncpy(input_line, PDBQT_record[i], (size_t) LINE_LEN); // Parse this line in the ligand file keyword_id = parse_PDBQT_line(input_line); switch ( keyword_id ) { case PDBQ_ATOM: case PDBQ_HETATM: if ( ! B_is_in_branch ) { // Flag this as an error // Incorrectly nested BRANCH/ENDBRANCH records prStr(error_message, "%s: ERROR: All ATOM and HETATM records must be given before any nested BRANCHes; see line %d in PDBQT file \"%s\".\n\n", programname, i+1, FN_ligand); stop(error_message); } // Check that the line is at least 78 characters long if (strlen(input_line) < 78) { prStr(error_message, "%s: FATAL ERROR: line %d is too short!\n", programname, i+1); stop(error_message); } ParameterEntry * found_parm; int serial; // Set up rigid_piece array by reading in the records of the PDBQT file; // each "rigid_piece" is a self-contained rigid entity. rigid_piece[natom] = piece; if (debug > 0) { pr(logFile, "DEBUG: 289: rigid_piece[%d] = %d (nrigid_piece)\n", natom, rigid_piece[natom] ); pr(logFile, "DEBUG: 290: for natom %d piece=%d\n", natom, piece ); } // Read the coordinates and store them in crdpdb[], // read the partial atomic charge and store it in charge[], // and read the parameters of this atom and store them in this_parameter_entry, // setting the "autogrid_type" in this_parameter_entry. readPDBQTLine(input_line, &serial, crdpdb[natom], &charge[natom], &this_parameter_entry,outlev,logFile); /* // Verify the serial number for this atom if ( serial != (natom + 1) ) { prStr(error_message, "%s: ERROR: ATOM and HETATM records must be numbered sequentially from 1. See line %d in PDBQT file \"%s\".\n\n", programname, i+1, FN_ligand); stop(error_message); } */ // Set the serial atomnumber[i] for this atom atomnumber[i] = natom; for (j = 0; j < NTRN; j++) { mol.crdpdb[natom][j] = crdpdb[natom][j]; mol.crd[natom][j] = crdpdb[natom][j]; } if (!B_found_begin_res) { // Only accumulate charges on the ligand... total_charge_ligand += charge[natom]; } *P_B_haveCharges = TRUE; strncpy(atomstuff[natom], input_line, (size_t) 30); atomstuff[natom][30] = '\0'; strcpy(mol.atomstr[natom], atomstuff[natom]); //sscanf(&input_line[12], "%s", pdbaname[natom]); // safer: strncpy(pdbaname[natom], &input_line[12], sizeof(pdbaname[natom])-1); pdbaname[natom][sizeof(pdbaname[natom])-1]='\0'; // "map_index" is used as an index into the AutoGrid "map" array to look up // the correct energies in the current grid cell, thus: map[][][][map_index[natom]] map_index[natom] = -1; // Find the AutoDock 4 atom type for the current atom. // "apm_find" is the new AutoDock 4 atom typing mechanism found_parm = apm_find(this_parameter_entry.autogrid_type); if (found_parm != NULL) { // We found the atom type and its parameters map_index[natom] = found_parm->map_index; bond_index[natom] = found_parm->bond_index; if (outlev >= LOGETABLES) { (void) fprintf(logFile, "Found parameters for atom %d, atom type \"%s\", grid map index = %d\n", natom + 1, found_parm->autogrid_type, found_parm->map_index); } } else { // We could not find this parameter -- return an error prStr(message, "\n%s: *** WARNING! Unknown atom type \"%s\" found. You should add parameters for it to the parameter library first! ***\n\n", programname, this_parameter_entry.autogrid_type); pr_2x(stderr, logFile, message); stop("unknown atom type"); } if (map_index[natom] == -1) { prStr(message, "%s: WARNING: the atom type (%s) of atom number %d could not be found;\n\tcheck that this atom type is listed after the \"ligand_types\" keyword in the DPF,\n\tand make sure to add a \"map\" keyword to the DPF for this atom type.\n\tNote that AutoDock will use the default atom type = 1, instead.\n\n", programname, this_parameter_entry.autogrid_type, natom+1); pr_2x(stderr, logFile, message); map_index[natom] = 0; // we are 0-based internally, 1-based in printed output } // Increment the number of atoms having this atomtype ++ntype[map_index[natom]]; // Increment the number of atoms found in PDBQT file ++natom; // Increment the number of non-hydrogen atoms in the ligand if (!B_found_begin_res) { //(void) fprintf(logFile, "DEBUG!!! Found parameters for atom %d, atom type \"%s\", grid map index = %d\n", //natom, found_parm->autogrid_type, found_parm->map_index); //(void) fprintf(logFile, "DEBUG!!! (strcmp(t,\"H\")==%d) || (strcmp(t,\"HD\")==%d) || (strcmp(t,\"HS\")==%d))\n\n", //strcmp(found_parm->autogrid_type,"H"), strcmp(found_parm->autogrid_type,"HD"), strcmp(found_parm->autogrid_type,"HS") ); if ( ! is_hydrogen_type( found_parm->autogrid_type ) ) { //(void) fprintf(logFile, "DEBUG!!! is not a hydrogen atom. Incrementing number of heavy atoms in ligand.\n"); ++(*P_n_heavy_atoms_in_ligand); } } break; case PDBQ_ROOT: B_is_in_branch = TRUE; if (!B_is_in_flexres ){ ++nrigid_piece; //allocate a new rigid body for ligand root atoms piece = nrigid_piece; //CAUTION: ligand root must have value 1 } else if (!B_found_first_flexres) { // allocate a new rigid body for FIRST flexres root atoms // Subsequent flexres root atoms will use this same piece // number (so we do not run out of rigid body pieces (NTORS)) B_found_first_flexres = TRUE; ++nrigid_piece; piece = nrigid_piece; //CAUTION: } stack_push(s, piece); if (debug > 0) { pr(logFile, "DEBUG: 382: ROOT piece=%d\n", piece); } break; case PDBQ_BRANCH: B_is_in_branch = TRUE; if (nrigid_piece>MAX_TORS){ prStr(error_message, "PDBQT ERROR: too many torsions, maximum number of torsions is %d", MAX_TORS); stop(error_message); } stack_push(s, piece);//at this pt push the parent piece number if (debug > 0) { pr(logFile, "DEBUG: 386: stack_push(s, %d)\n", piece ); } ++nrigid_piece; //allocate a new rigid body for this branch piece = nrigid_piece; if (debug > 0) { pr(logFile, "DEBUG: 391: piece = %d\n", piece ); pr(logFile, "DEBUG: 394: nrigid_piece = %d\n", nrigid_piece ); } break; case PDBQ_ENDROOT: B_is_in_branch = FALSE; (void) stack_pop(s); break; case PDBQ_ENDBRANCH: B_is_in_branch = FALSE; //end_of_branch[ piece ] = max( end_of_branch[ piece ], piece); branch_last_piece[ piece ] = max( branch_last_piece[ piece ], piece); if (debug > 0) { pr(logFile, "DEBUG: 407: END BRANCH: branch_last_piece[ piece %d ] = %d\n", piece, branch_last_piece[ piece ] ); } parent = stack_pop(s); if (parent < 0) { prStr(error_message, "PDBQT ERROR: Encountered end of branch without corresponding branch"); stop(error_message); } if (parent>1){ //if parent is 1, it is the 'ligand' root. In that case,we don't have an eob for it. //end_of_branch[ parent ] = max( end_of_branch[ parent ], end_of_branch[ piece ] ); branch_last_piece[parent ] = max( branch_last_piece[parent ], branch_last_piece[piece ] ); } if (debug > 0) { pr(logFile, "DEBUG: 425: parent = %d, branch_last_piece[ parent ] = %d\n", parent, branch_last_piece[ parent ] ); } if (debug > 0) { pr(logFile, "DEBUG: 428: branch_last_piece[ %d ] = %d\n", parent, branch_last_piece[ parent ] ); } piece = parent; break; case PDBQ_NULL: case PDBQ_REMARK: case PDBQ_TORS: case PDBQ_ENDTORS: case PDBQ_TORSDOF: case PDBQ_CONSTRAINT: break; case PDBQ_CONECT: // At least some of the atoms in the "ligand" may have their connectivity specified // so we could set up their bonded entries. For future versions... B_has_conect_records = TRUE; break; case PDBQ_BEGIN_RES: // Then a flexible receptor sidechain was found in the PDBQ file. // Flag that we've found a BEGIN_RES record. B_found_begin_res = TRUE; if (debug > 0) { pr(logFile, "DEBUG: 457: BEGIN_RES\n"); } // Increment the number of residues nres++; B_is_in_flexres = TRUE; break; case PDBQ_END_RES: B_is_in_flexres = FALSE; break; case PDBQ_UNRECOGNIZED: default: pr(logFile, "%s: WARNING: Unrecognized PDBQT record type in line:\n", programname ); pr(logFile, "%s: WARNING: %s\n", programname, input_line ); break; } // end switch( keyword_id ) if (!B_found_begin_res) { // No BEGIN_RES tag has been found yet. // Keep updating "true_ligand_atoms" until we find a "BEGIN_RES". // "true_ligand_atoms" is the number of atoms in the moving ligand, // and excludes all atoms in the flexible sidechain residues of the receptor. *P_true_ligand_atoms = natom; } } // i, next record in PDBQT file if(outlev>=LOGLIGREAD) { pr(logFile, "\nNumber of atoms in movable ligand = %d\n\n", *P_true_ligand_atoms); pr(logFile, "Number of non-hydrogen atoms in movable ligand = %d\n\n", *P_n_heavy_atoms_in_ligand); pr(logFile, "\nNumber of atoms found in flexible receptor sidechains (\"residues\") =\t%d atoms\n\n", natom - *P_true_ligand_atoms); pr(logFile, "Total number of atoms found =\t%d atoms\n\n", natom); pr(logFile, "Number of flexible residues found in the receptor =\t%d residues\n\n", nres); } //check for mismatched BRANCH/ENDBRANCH records // specifically: // stack_pop should return the sentinel ie -1 if (B_is_in_branch || -1 != stack_pop(s)){ prStr(error_message, "ERROR: BRANCH statement without a corresponding ENDBRANCH\n\n"); stop(error_message); } // create end_of_branch array // 0th element refers to first torsion // Each entry holds the index of the first torsion NOT in this branch // Since our piece numbers start at 1 for the ROOT, the atoms moved by // the first torsion are piece number 2. Thus we have to look 2 higher // in the branch_last_piece array. (Note the "-1" is here because // end_of_branch is zero-based). for (j = 0; j < nrigid_piece-1; j++) { end_of_branch[j] = branch_last_piece[j+2]-1; if (debug > 0) { pr(logFile, "\n end_of_branch[%2d] := %2d (branch_last_piece[%2d]-1)", j,end_of_branch[j],j+2); }; if (end_of_branch[j] <0) { prStr(error_message, "ERROR: end_of_branch[%d] < 0 (%d)\n", j, end_of_branch[j]); stop(error_message); } } if (natom > MAX_ATOMS) { prStr(error_message, "ERROR: Too many atoms found (i.e. %d); maximum allowed is %d.\nChange the \"#define MAX_ATOMS\" line in \"constants.h\"\n.", natom, MAX_ATOMS); stop(error_message); } else { *P_natom = natom; mol.natom = natom; } if(outlev>=LOGLIGREAD) { pr(logFile, "\nSummary of number of atoms of a given atom type:\n"); pr(logFile, "------------------------------------------------\n\n"); for (i = 0; i < num_atom_maps; i++) { pr(logFile, "Number of atoms with atom type %d = %2d\n", i + 1, ntype[i]); } pr(logFile, "\n\nSummary of total charge on ligand, residues and overall:\n"); pr(logFile, "-------------------------------------------------------\n"); } // Check total charge on ligand if(outlev>=LOGBASIC) pr(logFile, "Total charge on ligand =\t%+.3f e\n", total_charge_ligand); iq = (int) ((aq = fabs(total_charge_ligand)) + 0.5); lq = iq - QTOL; uq = iq + QTOL; if (!((aq >= lq) && (aq <= uq))) { prStr(message, "\n%s: *** Caution! Non-integral total charge (%.3f e) on ligand may indicate a problem... ***\n\n", programname, total_charge_ligand); pr_2x(stderr, logFile, message); } /* * Work out where the torsions are; and what they move... * * Also, detect which atoms we should ignore in the * intermolecular energy calculation (ignore_inter[MAX_ATOMS] * array) */ mkTorTree(atomnumber, PDBQT_record, nrecord, tlist, &ntor, P_ntor_ligand, FN_ligand, pdbaname, P_B_constrain, P_atomC1, P_atomC2, P_sqlower, P_squpper, P_ntorsdof, ignore_inter, *P_true_ligand_atoms, outlev, logFile); *P_ntor = ntor; mol.S.ntor = ntor; if (ntor > 0) { // Create a list of internal non-bonds to be used in internal energy calculation... //int nbonds[MAX_ATOMS]; //int bonded[MAX_ATOMS][MAX_NBONDS]; int *nbonds; // [natom]; int (*bonded) /* [natom] */ [MAX_NBONDS]; if (debug > 0) { pr(logFile, "Finding bonds.\n\n"); } // Initialise the bonded and nbonds arrays nbonds=(int *) calloc(natom, sizeof *nbonds); bonded=(int (*)[MAX_NBONDS]) malloc(natom * sizeof *bonded); if(nbonds==NULL || bonded==NULL) stop("memory alloc failure in readPDBQT"); for (i = 0; i < natom; i++) for (j = 0; j < MAX_NBONDS; j++) { bonded[i][j] = -1; } if (debug > 0) { printbonds(natom, nbonds, bonded, "\nDEBUG: 1. BEFORE getbonds, bonded[][] array is:\n\n", 1, outlev, logFile); } // find all the bonds in the ligand errorcode = getbonds(crdpdb, 0, *P_true_ligand_atoms, bond_index, nbonds, bonded, debug, outlev, logFile); if(errorcode!=0) { pr(logFile, " ERROR in ligand getbonds, code=%d\n", errorcode); stop(" ERROR in ligand getbonds"); } if (B_have_flexible_residues) { // find all the bonds in the receptor errorcode = getbonds(crdpdb, *P_true_ligand_atoms, natom, bond_index, nbonds, bonded, debug, outlev, logFile); if(errorcode!=0) { pr(logFile, " ERROR in receptor getbonds, code=%d\n", errorcode); stop(" ERROR in receptor getbonds"); } } if (debug > 0) { printbonds(natom, nbonds, bonded, "\nDEBUG: 2. AFTER getbonds, bonded[][] array is:\n\n", 0, outlev, logFile); pr(logFile, "Detecting all non-bonds.\n\n"); } errorcode = nonbonds(crdpdb, nbmatrix, natom, bond_index, B_include_1_4_interactions, nbonds, bonded, debug, outlev, logFile); if(errorcode!=0) { pr(logFile, " ERROR in nonbonds, code=%d\n", errorcode); stop(" ERROR in nonbonds"); } if (debug > 0) { printbonds(natom, nbonds, bonded, "\nDEBUG: 4. AFTER nonbonds, bonded[][] array is:\n\n", 0, outlev, logFile); pr(logFile, "Weeding out non-bonds in rigid parts of the torsion tree.\n\n"); } weedbonds(natom, pdbaname, rigid_piece, ntor, tlist, nbmatrix, P_Nnb, nonbondlist, Nnb_array, *P_true_ligand_atoms, map_index, debug, outlev, logFile); print_nonbonds(natom, pdbaname, rigid_piece, ntor, tlist, nbmatrix, *P_Nnb, nonbondlist, map_index, outlev, logFile); // Update the unit vectors for the torsion rotations update_torsion_vectors( crdpdb, ntor, tlist, vt, &mol, debug, outlev, logFile); flushLog; free(nbonds); free(bonded); } else { if(outlev>=LOGLIGREAD) fprintf(logFile, ">>> No torsions detected, so skipping \"nonbonds\", \"weedbonds\" and \"torNorVec\" <<<\n\n"); } // End program if just parsing torsions... if (parse_tors_mode) { prStr(message, "\n\n *** PARSE TORSIONS MODE - Stopping here ***\n\n"); success(hostnm, jobStart, tms_jobStart); exit(EXIT_SUCCESS); } return mol; } /*----------------------------------------------------------------------------*/ /* readPDBQTLine.cc */ void readPDBQTLine( char line[LINE_LEN], int *const ptr_serial, Real crd[SPACE], Real *const ptr_q, ParameterEntry *const this_parameter_entry, const int outlev, FILE *logFile) /*----------------------------------------------------------------------------*/ { char char8[9]; char char6[7]; char char5[6]; char char2[3]; static char message[LINE_LEN]; // Initialise char5 (void) strcpy( char5, " 0" ); char5[5] = '\0'; // Initialise char8 (void) strcpy( char8, " 0.000" ); char8[8] = '\0'; // Initialise char6 (void) strcpy( char6, " 0.00" ); char6[6] = '\0'; // Initialise char2 (void) strcpy( char2, "C " ); char2[2] = '\0'; #define check_sscanf( str, fmt, val, fieldname ) if (1 != sscanf( str, fmt, val )) {\ prStr(message, "\n%s: WARNING! Could not read " fieldname " in PDBQT line \"%s\".\n", programname, line );\ pr_2x(stderr, logFile, message); } // Read in the serial number of this atom (void) strncpy( char5, &line[6], (size_t)5 ); char5[5] = '\0'; check_sscanf( char5, "%d", ptr_serial, "serial number" ); // Read in the X, Y, Z coordinates (void) strncpy( char8, &line[30], (size_t)8 ); char8[8] = '\0'; check_sscanf( char8, FDFMT, &crd[X], "x-coordinate" ); (void) strncpy( char8, &line[38], (size_t)8 ); char8[8] = '\0'; check_sscanf( char8, FDFMT, &crd[Y], "y-coordinate" ); (void) strncpy( char8, &line[46], (size_t)8 ); char8[8] = '\0'; check_sscanf( char8, FDFMT, &crd[Z], "z-coordinate" ); #ifdef DEBUG (void) fprintf(stderr, "readPDBQTLine: %s", line); #endif /* DEBUG */ // partial charge, q (void) strncpy( char6, &line[70], (size_t)6 ); char6[6] = '\0'; check_sscanf( char6, FDFMT, ptr_q, "partial charge" ); // atom type name (void) strncpy( char2, &line[77], (size_t)2 ); char2[2] = '\0'; check_sscanf( char2, "%s", this_parameter_entry->autogrid_type, "atom type" ); #undef check_sscanf #ifdef DEBUG fprintf(stderr, "readPDBQTLine: %d, %.3f, %.3f, %.3f, %.3f, %s\n", *ptr_serial, crd[X], crd[Y], crd[Z], *ptr_q, this_parameter_entry->autogrid_type); #endif /* DEBUG */ } /* EOF */ src/autodock/readPDBQT.h0000444000017400001520000000605512042074603013306 0ustar mpmgl/* $Id: readPDBQT.h,v 1.20 2012/10/24 23:28:03 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef READPDBQT #define READPDBQT #include "structs.h" #include "constants.h" #include "stop.h" #include "get_atom_type.h" #include "print_2x.h" #include "mkTorTree.h" #include "nonbonds.h" #include "weedbonds.h" #include "torNorVec.h" #include "success.h" #include "openfile.h" #include "stack.h" void readPDBQTLine( char line[LINE_LEN], int *const ptr_serial, Real crd[SPACE], Real *const P_q, ParameterEntry *thisparm, const int outlev, FILE *logFile); Molecule readPDBQT( char line[LINE_LEN], int num_atm_maps, int *const P_natom, Real crdpdb[MAX_ATOMS][NTRN], Real charge[MAX_ATOMS], Boole *const P_B_haveCharges, int type[MAX_ATOMS], int bondtype[MAX_ATOMS], char pdbaname[MAX_ATOMS][5], char *const pdbqFileName, char *const FN_flexres, Boole B_have_flexible_residues, char atomstuff[MAX_ATOMS][MAX_CHARS], int *const P_n_heavy_atoms_in_ligand, int *const P_true_ligand_atoms, Boole *const P_B_constrain, int *const P_atomC1, int *const P_atomC2, Real *const P_sqlower, Real *const P_squpper, int *const P_ntor, int *const P_ntor_ligand, int tortree[MAX_TORS][MAX_ATOMS], Real vt[MAX_TORS][NTRN], int *const P_Nnb, int Nnb_array[3], NonbondParam *const nonbondlist, const Clock& jobStart, const struct tms& tms_jobStart, const char hostnm[MAX_CHARS], int *const P_ntorsdof, int ignore_inter[MAX_ATOMS], const int B_include_1_4_interactions, /* not const */ char PDBQT_record[MAX_RECORDS][LINE_LEN], /* not const */ int end_of_branch[MAX_TORS], const int debug, const int outlev, FILE *logFile ); #endif src/autodock/read_parameter_library.cc0000444000017400001520000003633212037046154016442 0ustar mpmgl/* $Id: read_parameter_library.cc,v 1.29 2012/10/15 17:48:28 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include #include #include "autocomm.h" #include "constants.h" #include "parameters.h" #include "openfile.h" #include "parse_param_line.h" #include "atom_parameter_manager.h" #include "default_parameters.h" #include "stop.h" extern char *programname; extern int debug; static Boole string_begins_with(const char *const a, const char *const b); static Boole string_ends_with(const char *const a, const char *const b); #define streq(a,b) (0==strcasecmp(a,b)) static char parameter_library[MAX_CHARS]; void read_parameter_library( FILE *logFile, const int outlev, const char *const FN_parameter_library, Linear_FE_Model *AD4 ) { static ParameterEntry thisParameter; FILE *parameter_library_file; char parameter_library_line[LINE_LEN]; int nfields; int param_keyword = -1; int int_hbond_type = 0; char msg[1000]; // for error messages pr(logFile, "Using read_parameter_library() to try to open and read \"%s\".\n\n", FN_parameter_library); // Open and read the parameter library // if ((parameter_library_file = ad_fopen(FN_parameter_library, "r")) == NULL) { sprintf(msg,"Sorry, I can't find or open %s\n", FN_parameter_library); stop(msg); // exits } // remember this filename for report_parameter_library() snprintf(parameter_library, sizeof parameter_library, "from file: \"%s\"", FN_parameter_library); while (fgets(parameter_library_line, sizeof(parameter_library_line), parameter_library_file) != NULL) { param_keyword = parse_param_line(parameter_library_line); //@@what was this->??param_keyword = parse_param_line("huhu"); if (debug > 0) { pr(logFile, "DEBUG: parameter_library_line = %sDEBUG: param_keyword = %d\n", parameter_library_line, param_keyword); } // define convenience macro for common processing #define process(term, string) \ nfields = sscanf(parameter_library_line, "%*s %lf", &AD4->term); \ if (nfields < 1) { \ sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ stop(msg); \ } \ if( outlev >= LOGETABLES ) \ pr( logFile, "Free energy coefficient for the %s term = \t%.4lf\n\n", string, AD4->term); switch (param_keyword) { case PAR_: case PAR_NULL: case PAR_COMMENT: break; case PAR_VDW: process( coeff_vdW, "van der Waals term") break; case PAR_HBOND: process( coeff_hbond, "H-bonding term") break; case PAR_ESTAT: process( coeff_estat, "electrostatic term") break; case PAR_DESOLV: process( coeff_desolv, "desolvation term") break; case PAR_TORS: process( coeff_tors, "torsional term") break; case PAR_UNBOUND: sprintf( msg, "%s: ERROR: the unbound model cannot be specified in the parameter library file.\nUse the DPF parameter 'unbound_model' instead.\n", programname); stop(msg); break; case PAR_ATOM_PAR: // Read in one line of atom parameters; // NB: scanf doesn't try to write missing fields nfields = sscanf(parameter_library_line, "%*s %s %lf %lf %lf %lf %lf %lf %d %d %d %d", thisParameter.autogrid_type, &thisParameter.Rij, &thisParameter.epsij, &thisParameter.vol, &thisParameter.solpar, &thisParameter.Rij_hb, &thisParameter.epsij_hb, &int_hbond_type, &thisParameter.rec_index, &thisParameter.map_index, &thisParameter.bond_index); if (nfields < 2) { continue; // skip any parameter_library_line without enough info } if (int_hbond_type == 0) { thisParameter.hbond = NON; } else if (int_hbond_type == 1) { thisParameter.hbond = DS; } else if (int_hbond_type == 2) { thisParameter.hbond = D1; } else if (int_hbond_type == 3) { thisParameter.hbond = AS; } else if (int_hbond_type == 4) { thisParameter.hbond = A1; } else if (int_hbond_type == 5) { thisParameter.hbond = A2; } else { thisParameter.hbond = NON; } thisParameter.epsij *= AD4->coeff_vdW; thisParameter.epsij_hb *= AD4->coeff_hbond; apm_enter(thisParameter.autogrid_type, thisParameter); if(outlev >= LOGETABLES) { pr(logFile, "Parameters for the atom type \"%s\" were read in from \"%s\" as follows:\n\n", thisParameter.autogrid_type, FN_parameter_library); if (outlev > LOGETABLES) { // high precision pr(logFile, "\tR-eqm = %.6f Angstrom\n", thisParameter.Rij); pr(logFile, "\tweighted epsilon = %.8f\n", thisParameter.epsij); pr(logFile, "\tAtomic fragmental volume = %.6f\n", thisParameter.vol); pr(logFile, "\tAtomic solvation parameter = %.8f\n", thisParameter.solpar); pr(logFile, "\tH-bonding R-eqm = %.6f\n", thisParameter.Rij_hb); pr(logFile, "\tweighted H-bonding epsilon = %.8f\n", thisParameter.epsij_hb); pr(logFile, "\tH-bonding type = %d, bond index = %d\n", thisParameter.hbond, thisParameter.bond_index); } else { pr(logFile, "\tR-eqm = %.2f Angstrom, weighted epsilon = %.3f,\n\tAt.frag.vol. = %.3f, At.solv.par. = %.3f,\n\tHb R-eqm = %.3f, weighted Hb epsilon = %.3f,\n\tHb type = %d, bond index = %d\n\n", thisParameter.Rij, thisParameter.epsij, thisParameter.vol, thisParameter.solpar, thisParameter.Rij_hb, thisParameter.epsij_hb, thisParameter.hbond, thisParameter.bond_index ); } } break; default: break; } // switch } // while there is another line of parameters to read in } void setup_parameter_library( FILE *logFile, const int outlev, const char *const model_text, const Unbound_Model unbound_model, Linear_FE_Model *AD4) { static ParameterEntry thisParameter; char parameter_library_line[LINE_LEN]; int nfields; int param_keyword = -1; int int_hbond_type = 0; register int counter = 0; char msg[1000]; // for error messages if ( outlev >= LOGETABLES ) pr(logFile, "Setting up parameter library with AutoDock %s values.\n\n\n", model_text); // Default parameters // // These are set up in "default_parameters.h" // and stored in the param_string_VERSION_NUM[MAX_LINES] array // so far we have param_string_4_0 and param_string_4_1 // remember this choice for report_parameter_library() const char *const *param_string = param_string_4_1; // default if (unbound_model==Extended) { param_string=param_string_4_0; strncpy(parameter_library, "'extended' [AutoDock 4.0 default]", sizeof parameter_library); } else if (unbound_model==Unbound_Same_As_Bound) { param_string=param_string_4_1; strncpy(parameter_library, "'same as bound' [AutoDock 4.2 default]", sizeof parameter_library); } else { sprintf(msg, "BUG: cannot determine %s parameter values \n",model_text); stop(msg); } while ( param_string[counter] != NULL) { const char* const s = param_string[counter]; param_keyword = parse_param_line(s); (void)strcpy(parameter_library_line, param_string[counter]); counter++; if (debug > 0) { pr(logFile, "DEBUG: parameter_library_line = %sDEBUG: param_keyword = %d\n", parameter_library_line, param_keyword); } switch (param_keyword) { case PAR_: case PAR_NULL: case PAR_COMMENT: break; case PAR_VDW: process( coeff_vdW, "van der Waals term") break; case PAR_HBOND: process( coeff_hbond, "H-bonding term") break; case PAR_ESTAT: process( coeff_estat, "electrostatic term") break; case PAR_DESOLV: process( coeff_desolv, "desolvation term") break; case PAR_TORS: process( coeff_tors, "torsional term") break; case PAR_UNBOUND: sprintf(msg, "%s: ERROR: the unbound model cannot be specified in the parameter library file.\nUse the DPF parameter 'unbound_model' instead.\n", programname); stop(msg); break; case PAR_ATOM_PAR: // Read in one line of atom parameters; // NB: scanf doesn't try to write missing fields nfields = sscanf(parameter_library_line, "%*s %s %lf %lf %lf %lf %lf %lf %d %d %d %d", thisParameter.autogrid_type, &thisParameter.Rij, &thisParameter.epsij, &thisParameter.vol, &thisParameter.solpar, &thisParameter.Rij_hb, &thisParameter.epsij_hb, &int_hbond_type, &thisParameter.rec_index, &thisParameter.map_index, &thisParameter.bond_index); if (nfields < 2) { continue; // skip any parameter_library_line without enough info } if (int_hbond_type == 0) { thisParameter.hbond = NON; } else if (int_hbond_type == 1) { thisParameter.hbond = DS; } else if (int_hbond_type == 2) { thisParameter.hbond = D1; } else if (int_hbond_type == 3) { thisParameter.hbond = AS; } else if (int_hbond_type == 4) { thisParameter.hbond = A1; } else if (int_hbond_type == 5) { thisParameter.hbond = A2; } else { thisParameter.hbond = NON; } thisParameter.epsij *= AD4->coeff_vdW; thisParameter.epsij_hb *= AD4->coeff_hbond; #ifdef ADVINA // { // experimental struct xs_vdw_lookup { char name[4]; float value;}; static struct xs_vdw_lookup xs_vdw_lookup[] = { // adapted from AutoDock Vina atom_constants.h {"C", 1.9}, {"A", 1.9}, {"N", 1.8}, {"NA", 1.8}, {"NS", 1.8}, {"O", 1.7}, {"OA", 1.7}, {"OS", 1.7}, {"S", 2.0}, {"SA", 2.0}, {"P", 2.1}, {"F", 1.5}, {"Mg", 1.2}, //?Metal Donor? //{"X", 1.2}, //SER-OG, THR-OG or TYR-OH //"Cl", 1.8, //"Br", 2.0, //"I", 2.2, //"Met_D", 1.2, {"", -1 }}; { int xs_vdw_i = -1; for (int i = 0; xs_vdw_lookup[i].value>0;i++){ if (streq(thisParameter.autogrid_type, xs_vdw_lookup[i].name)){ xs_vdw_i = i; break; } } if (xs_vdw_i<0) { pr( logFile, "%s: WARNING: atom type %s not found in the xs_vdw_lookup table.\n\n", programname, thisParameter.autogrid_type); thisParameter.xs_radius = 1.8; // default if not found; should probably be error } else thisParameter.xs_radius = xs_vdw_lookup[xs_vdw_i].value; } #endif // } ADVINA apm_enter(thisParameter.autogrid_type, thisParameter); if(outlev >= LOGETABLES) { pr(logFile, "Parameters for the atom type \"%s\" were initialised with the following default values:\n\n", thisParameter.autogrid_type); if (outlev > LOGETABLES) { pr(logFile, "\tR-eqm = %5.2f Angstrom\n\tweighted epsilon = %5.3f\n\tAtomic fragmental volume = %5.3f\n\tAtomic solvation parameter = %5.3f\n\tH-bonding R-eqm = %5.3f\n\tweighted H-bonding epsilon = %5.3f\n\tH-bonding type = %d, bond index = %d\n\n", thisParameter.Rij, thisParameter.epsij, thisParameter.vol, thisParameter.solpar, thisParameter.Rij_hb, thisParameter.epsij_hb, thisParameter.hbond, thisParameter.bond_index ); } else { pr(logFile, "\tR-eqm = %.2f Angstrom, weighted epsilon = %.3f,\n\tAt.frag.vol. = %.3f, At.solv.par. = %.3f,\n\tHb R-eqm = %.3f, weighted Hb epsilon = %.3f,\n\tHb type = %d, bond index = %d\n\n", thisParameter.Rij, thisParameter.epsij, thisParameter.vol, thisParameter.solpar, thisParameter.Rij_hb, thisParameter.epsij_hb, thisParameter.hbond, thisParameter.bond_index ); } } break; default: break; } // switch } // while there is another line of parameters to read in } const char * report_parameter_library() { return parameter_library; } static inline Boole string_begins_with(const char *const a, const char *const b) { // does string a begin with b (eg a begins with "version 4" ) int alen=strlen(a); int blen=strlen(b); return alen>=blen && 0==strncmp(b, a, blen) ; } static inline Boole string_ends_with(const char *const a, const char *const b) { // does string a end with b (eg a ends with .pdb) int alen=strlen(a); int blen=strlen(b); return alen>=blen && 0==strcmp(b, a+alen-blen) ; } /* EOF */ src/autodock/read_parameter_library.h0000444000017400001520000000316511747626305016313 0ustar mpmgl/* $Id: read_parameter_library.h,v 1.13 2012/05/01 00:22:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _READ_PARAMETER_LIBRARY #define _READ_PARAMETER_LIBRARY #include "autocomm.h" void read_parameter_library( FILE *logFile, const int outlev, const char *const FN_parameter_library, Linear_FE_Model *AD4 ); void setup_parameter_library( FILE *logFile, const int outlev, const char * model_text, const Unbound_Model unbound_model, Linear_FE_Model *AD4 ); // The returned string is not supposed to be changed const char * report_parameter_library(); void setup_distdepdiel( FILE *logFile, const int outlev, EnergyTables *const ptr_ad_energy_tables // Holds vdw+Hb, desolvation & dielectric lookup tables ); #endif src/autodock/readfield.cc0000444000017400001520000001226111743414453013661 0ustar mpmgl/* $Id: readfield.cc,v 1.10 2012/04/18 01:30:19 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include "readfield.h" //FIXME: tms_jobStart could be passed by reference void readfield( /* not const */ GridMapSetInfo *const info, /* not const */ char line[LINE_LEN], const Clock& jobStart, const struct tms& tms_jobStart, const int outlev, FILE *logFile) { FILE *fldFile; char rec9[9], inputline[LINE_LEN]; double localSpacing; register int i = 0; /* ** GRID_DATA_FILE ** Read the (AVS-format) grid data file, .fld ** _____________________________________________________________ **/ (void) sscanf( line, "%*s %s", info->FN_gdfld); if ( openFile( info->FN_gdfld, "r", &fldFile, jobStart, tms_jobStart, TRUE )) { if(outlev >= LOGFORADT) pr( logFile, "Opening Grid Map Dimensions file:\t\t%s\n", info->FN_gdfld); } /* ** Skip over the AVS-readable .fld header comments, until ** ** #SPACING */ while( fgets(line, LINE_LEN, fldFile) != NULL ) { (void) sscanf(line,"%s", rec9); if (equal(rec9,"#SPACING", 8)) { (void) sscanf(line,"%*s %lf", &localSpacing); info->spacing = localSpacing; break; } } /* endwhile */ info->inv_spacing = 1. / (info->spacing); if(outlev>=LOGFORADT) pr( logFile, "Grid Point Spacing =\t\t\t\t%.3f Angstroms\n\n", info->spacing); /* ** #NELEMENTS */ (void) fgets(inputline, LINE_LEN, fldFile); (void) sscanf(inputline,"%*s %d %d %d", &info->num_points[X], &info->num_points[Y], &info->num_points[Z]); /* Check that these are all even numbers... */ for (i=0; inum_points[i])%2 != 0 ) { stop("the number of user-specified grid points must be even in the \"#NELEMENTS\" line in the \".fld\" file."); } } if(outlev>=LOGFORADT) pr( logFile, "Even Number of User-specified Grid Points =\t%d x-points\n\t\t\t\t\t\t%d y-points\n\t\t\t\t\t\t%d z-points\n\n", info->num_points[X],info->num_points[Y],info->num_points[Z]); for (i = 0; i < SPACE; i++) { info->num_points1[i] = info->num_points[i] + 1; info->num_alloc[i] = info->num_points1[i]; // this is an odd number } /* i */ //TODO useful? pr( logFile, "Adding the Central Grid Point makes:\t\t%d x-points\n\t\t\t\t\t\t%d y-points\n\t\t\t\t\t\t%d z-points\n\n", info->num_points1[X], info->num_points1[Y], info->num_points1[Z]); if ( (info->num_points[X] <= 0)||(info->num_points[Y] <= 0)||(info->num_points[Z] <= 0) ) { stop("insufficient grid points." ); } else if ((info->num_points[X] > MAX_GRID_PTS)||(info->num_points[Y] > MAX_GRID_PTS)||(info->num_points[Z] > MAX_GRID_PTS)) { stop("too many grid points." ); } /* ** #CENTER */ (void) fgets(inputline, LINE_LEN, fldFile); (void) sscanf(inputline,"%*s %lf %lf %lf", &info->center[X], &info->center[Y], &info->center[Z]); if(outlev >= LOGFORADT) pr( logFile, "Coordinates of Central Grid Point of Maps =\t(%.3f, %.3f, %.3f)\n", info->center[X], info->center[Y], info->center[Z]); /* ** #MACROMOLECULE */ (void) fgets(inputline, LINE_LEN, fldFile); (void) sscanf(inputline,"%*s %s", info->FN_receptor); pr( logFile, "Macromolecule file used to create Grid Maps =\t%s\n", info->FN_receptor); /* ** #GRID_PARAMETER_FILE */ (void) fgets(inputline, LINE_LEN, fldFile); (void) sscanf(inputline,"%*s %s", info->FN_gpf); if(outlev>=LOGFORADT) pr( logFile, "Grid Parameter file used to create Grid Maps =\t%s\n", info->FN_gpf); /* ** Close Grid-dimensions data file */ fclose(fldFile); /* ** Determine the dimensions of the grids, */ for (i = 0; i < SPACE; i++) { info->lo[i] = info->center[i] - (info->num_points[i]/2) * (info->spacing); info->hi[i] = info->center[i] + (info->num_points[i]/2) * (info->spacing); } if(outlev>=LOGFORADT) { pr( logFile, "Minimum coordinates in grid = (%.3f, %.3f, %.3f)\n", info->lo[X], info->lo[Y], info->lo[Z]); pr( logFile, "Maximum coordinates in grid = (%.3f, %.3f, %.3f)\n\n", info->hi[X], info->hi[Y], info->hi[Z]); fflush( logFile ); } } /* ** EOF */ src/autodock/readfield.h0000444000017400001520000000237611714131517013524 0ustar mpmgl/* $Id: readfield.h,v 1.9 2012/02/07 05:14:55 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef READFIELD #define READFIELD #include "constants.h" #include "openfile.h" #include "stop.h" #include "structs.h" void readfield( GridMapSetInfo *const info, // *ptr_map_set_info /* not const */ char line[LINE_LEN], const Clock& jobStart, const struct tms& tms_jobStart, const int outlev, FILE *logFile); #endif src/autodock/readmap.cc0000444000017400001520000002501711743414453013356 0ustar mpmgl/* $Id: readmap.cc,v 1.19 2012/04/18 01:30:19 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include "readmap.h" #include "timesys.h" // for struct tms extern char dock_param_fn[]; extern char *programname; extern int ignore_errors; extern int ElecMap; extern FILE *logFile; extern int debug; Statistics readmap( char line[LINE_LEN], const int outlev, const Clock& jobStart, const struct tms& tmsJobStart, const Boole B_charMap, /* not const */ Boole *const P_B_HaveMap, const int num_maps, const GridMapSetInfo *const info, #include "map_declare.h" const char map_type ) { FILE *map_file; char FileName[PATH_MAX]; char FldFileName[PATH_MAX]; char GpfName[PATH_MAX]; char ExtGpfName[PATH_MAX]; char mmFileName[PATH_MAX]; char xyz_str[4]; char C_mapValue; char map_line[LINE_LEN]; char inputline[LINE_LEN]; char atom_type_name[MAX_CHARS]; Real cen[SPACE]; Real spacing = 0.; double map_max; double map_min; double map_total; int indpf = 0; int nel[SPACE]; int nv=0; int nvExpected = 0; register int xyz = 0; register int i = 0; register int j = 0; register int k = 0; struct tms tms_jobEnd; struct tms tms_loadEnd; struct tms tms_loadStart; Clock jobEnd; Clock loadEnd; Clock loadStart; Statistics map_stats; strcpy( xyz_str, "xyz\0" ); //maps->atom_type = num_maps; /* \ ATOMIC AFFINITY or ELECTROSTATIC GRID MAP \ Read in active site grid map... \____________________________________________________________ */ (void) sscanf( line, "%*s %s", FileName ); if ( openFile( FileName, "r", &map_file, jobStart,tmsJobStart,TRUE )) { *P_B_HaveMap = TRUE; if (debug > 0) { for (i=0; i < info->num_atom_types; i++) { (void) fprintf(logFile, "info->atom_type_name[%d] = \"%s\"\n", i, info->atom_type_name[i] ); } } if (map_type == 'e') { strcpy(atom_type_name, "e\0"); } else if (map_type == 'd') { strcpy(atom_type_name, "d\0"); } else { strcpy(atom_type_name, info->atom_type_name[num_maps]); } if(outlev>=LOGRECREAD) pr( logFile, "Opened Grid Map %d (%s):\t\t\t\t%s\n", num_maps+1, atom_type_name, FileName ); if (outlev>=LOGRECREAD && !ignore_errors) { pr( logFile, "Checking header information.\n" ); } /* \ Check header lines of grid map... / \ :Line 1 GRID_PARAMETER_FILE */ if (fgets(inputline, LINE_LEN, map_file) == NULL) { warn_bad_file( FileName,"Could not read GRID_PARAMETER_FILE line." ); } else { (void) sscanf(inputline, "%*s %s", GpfName); if ( strindex( dock_param_fn, ".dpf" ) == -1) { pr_2x( stderr, logFile,"Can't find \".dpf\" in the dock-parameter filename.\n\n" ); pr_2x( stderr, logFile,"AutoDock needs the extension of the grid parameter file to be \".gpf\"\nand that of the docking parameter file to be \".dpf\".\n\n" ); } else { /* \ replace ".dpf" with ".gpf". */ indpf = strindex( dock_param_fn, "dpf" ); strcpy(ExtGpfName, dock_param_fn); ExtGpfName[ indpf ] = 'g'; } } /* endif */ /* \ :Line 2 GRID_DATA_FILE */ if (fgets(inputline, LINE_LEN, map_file) == NULL) { warn_bad_file( FileName,"Could not read \".fld\" GRID_DATA_FILE line." ); } else { (void) sscanf(inputline, "%*s %s", FldFileName); if (!ignore_errors) { check_header_line( FldFileName, info->FN_gdfld ); } /* endif */ } /* endif */ /* \ :Line 3 MACROMOLECULE */ if (fgets(inputline, LINE_LEN, map_file) == NULL) { warn_bad_file( FileName,"Could not read MACROMOLECULE line." ); } else { (void) sscanf(inputline,"%*s %s", mmFileName); check_header_line( mmFileName, info->FN_receptor ); } /* endif */ /* \ :Line 4 SPACING */ if (fgets(inputline, LINE_LEN, map_file) == NULL) { warn_bad_file( FileName,"Could not read SPACING line." ); } else { (void) sscanf(inputline,"%*s " FDFMT, &spacing); check_header_float(spacing, info->spacing, "grid point spacing", FileName ); } /* endif */ /* \ :Line 5 NELEMENTS */ if (fgets(inputline, LINE_LEN, map_file) == NULL) { warn_bad_file( FileName,"Could not read NELEMENTS line." ); } else { (void) sscanf(inputline,"%*s %d %d %d", &nel[X], &nel[Y], &nel[Z]); for (xyz = 0; xyz < SPACE; xyz++) { //maps->num_points[xyz] = nel[xyz]; //maps->num_points1[xyz] = nel[xyz] + 1; check_header_int( nel[xyz], info->num_points[xyz], xyz_str[xyz], FileName ); } /* xyz */ } /* endif */ /* \ :Line 6 CENTER */ if (fgets(inputline, LINE_LEN, map_file) == NULL) { warn_bad_file( FileName,"Could not read CENTER line." ); } else { (void) sscanf(inputline,"%*s " FDFMT3, &cen[X], &cen[Y], &cen[Z]); for (xyz = 0; xyz < SPACE; xyz++) { //maps->center[xyz] = cen[xyz]; check_header_float(cen[xyz], info->center[xyz], "grid-map center", FileName ); } /* xyz */ } /* endif */ } /* endif */ flushLog; /* \ Now find the extrema of the grid-map energies, \ While reading in the values... \____________________________________________________________ */ map_max = -BIG; map_min = BIG; map_total = 0.; nvExpected = info->num_points1[X] * info->num_points1[Y] * info->num_points1[Z]; nv = 0; if(outlev>=LOGRECREAD) { pr( logFile, "Number of grid points expected in x-dimension: %d\n", info->num_points1[X] ); pr( logFile, "Number of grid points expected in y-dimension: %d\n", info->num_points1[Y] ); pr( logFile, "Number of grid points expected in z-dimension: %d\n", info->num_points1[Z] ); pr( logFile, "Looking for %d energies from Grid Map %d... \n", nvExpected, num_maps+1 ); flushLog; } loadStart = times( &tms_loadStart ); for ( k = 0; k < info->num_points1[Z]; k++) { for ( j = 0; j < info->num_points1[Y]; j++) { for ( i = 0; i < info->num_points1[X]; i++) { float thisval; if (B_charMap) { if (fgets(map_line, LINE_LEN, map_file) != NULL) { /*new*/ if (sscanf( map_line, "%c", &C_mapValue ) != 1) continue; thisval=mapc2f(C_mapValue); } } else { if (fgets( map_line, LINE_LEN, map_file) != NULL) { /*new*/ if (sscanf( map_line, "%f", &thisval) != 1) continue; } } SetMap(map,info,k,j,i,num_maps,thisval); map_max = max( map_max, thisval ); map_min = min( map_min, thisval ); map_total += thisval; nv++; } } } map_stats.number = nv; map_stats.minimum = map_min; map_stats.maximum = map_max; map_stats.mean = map_total / (double) nv; /* if (map_stats.number > 1) { double deviation = 0.; double sum_squares = 0.; for ( k = 0; k < info->num_points1[Z]; k++) { for ( j = 0; j < info->num_points1[Y]; j++) { for ( i = 0; i < info->num_points1[X]; i++) { #ifdef MAPSUBSCRIPT deviation = map[k][j][i][num_maps] - map_stats.mean; #else deviation = GetMap(map,info,k,j,i,num_maps) - map_stats.mean; #endif sum_squares += deviation * deviation; } } } map_stats.standard_deviation = sqrt(sum_squares / (map_stats.number - 1)); } else { map_stats.standard_deviation = 0.; } */ if(outlev >= LOGRECREAD) pr( logFile, "Closing file.\n" ); fclose( map_file ); if(outlev >= LOGRECREAD) { pr( logFile, "%d energies found for map %d\n", nv, num_maps+1 ); if (map_type == 'e') { pr( logFile, "Minimum electrostatic potential = %.2f, maximum electrostatic potential = %.2f\n\n", map_min, map_max ); } else { pr( logFile, "Minimum energy = %.2f, maximum energy = %.2f\n\n", map_min, map_max ); } pr( logFile, "Time taken (s): " ); loadEnd = times( &tms_loadEnd ); timesys( loadEnd - loadStart, &tms_loadStart, &tms_loadEnd ); pr( logFile, "\n" ); } // if outlev if (nv != nvExpected ) { char message[LINE_LEN]; prStr( message, "\n%s: wrong number of values read in. Check grid map!\n\n", programname ); pr_2x( stderr, logFile, message ); jobEnd = times( &tms_jobEnd ); timesys( jobEnd - jobStart, &tmsJobStart, &tms_jobEnd ); pr_2x( logFile, stderr, UnderLine ); /* END PROGRAM */ stop("ERROR in readmap"); } flushLog; return map_stats; } Real mapc2f(const char numin) { Real numout; if (numin == 0) { numout = 0.; } else if (numin > 0) { numout = numin * 10.; } else { numout = numin /10.; } return numout; } /* EOF */ src/autodock/readmap.h0000444000017400001520000000367011451462774013226 0ustar mpmgl/* $Id: readmap.h,v 1.13 2010/10/01 22:51:40 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef MAPC2F #define MAPC2F #include "constants.h" #include "openfile.h" #include "warn_bad_file.h" #include "strindex.h" #include "print_2x.h" #include "check_header_line.h" #include "warn_bad_file.h" #include "check_header_float.h" #include "check_header_int.h" #include "timesys.h" Real mapc2f( const char C_mapValue ) ; #endif #ifndef READMAP #define READMAP #include "constants.h" #include "openfile.h" #include "warn_bad_file.h" #include "strindex.h" #include "print_2x.h" #include "check_header_line.h" #include "warn_bad_file.h" #include "check_header_float.h" #include "check_header_int.h" #include "timesys.h" #include "structs.h" Statistics readmap( char line[LINE_LEN], const int outlev, const Clock& jobStart, const struct tms& tmsJobStart, const Boole B_charMap, /* not const */ Boole *const P_B_HaveMap, const int num_maps, const GridMapSetInfo *const info, #include "map_declare.h" const char map_type ); #endif src/autodock/rep.cc0000444000017400001520000007706411535327035012542 0ustar mpmgl/* $Id: rep.cc,v 1.20 2011/03/08 04:18:37 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif /******************************************************************** The methods associated with the Representation class hierarchy. rsh 9/95 ********************************************************************/ #include #include #include #include #include "rep.h" #include "ranlib.h" #include "structs.h" extern FILE *logFile; extern int debug; //______________________________________________________________________________ // // Initializations FourByteLong IntVector::low = -INT_MAX/4; FourByteLong IntVector::high = INT_MAX/4; /* A nonstatic data member cannot be defined outside its class: * Real RealVector::low = REALV_LOW; * Real RealVector::high = REALV_HIGH; */ // For now assume that normalize handles this constraint Real ConstrainedRealVector::low = REALV_LOW; Real ConstrainedRealVector::high = REALV_HIGH; double ConstrainedRealVector::sum = 1.0; Real BitVector::one_prob = 0.5; //______________________________________________________________________________ // // The member functions for the canonical base classes //______________________________________________________________________________ //______________________________________________________________________________ // // This constructor is used to generate the initial (random) instances // of an integer vector. IntVector::IntVector(const int number_of_els) : Representation(number_of_els) { register int i; #ifdef DEBUG (void)fprintf(logFile, "rep.cc/IntVector::IntVector(int number_of_els=%d) \n",number_of_els); #endif /* DEBUG */ mytype = T_IntV; vector = new FourByteLong[number_of_els]; for (i=0; ihigh) { vector[gene] = high; } else { vector[gene] = value; } } //______________________________________________________________________________ // void IntVector::write(ConstDouble value, const int gene) { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/void IntVector::write(double value=%lf, int gene=%d) \n",value,gene); #endif /* DEBUG */ (void)fprintf(logFile,"Writing a Real to an Int!\n"); // used to be "stderr" (void)fprintf(logFile,"value= %lf, gene= %d\n", value, gene); // used to be "stderr" } //______________________________________________________________________________ // void IntVector::write(const Element& value, const int gene) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/void IntVector::write(const Element value, int gene=%d) \n",gene); #endif /* DEBUG */ if (value.integerhigh) { (void)fprintf(logFile,"Writing out-of-bounds Int!\n"); // used to be "stderr" vector[gene] = high; } else { vector[gene] = value.integer; } } //______________________________________________________________________________ // const Element IntVector::gene(const unsigned int gene_number) const { Element retval; #ifdef DEBUG (void)fprintf(logFile, "rep.cc/const Element IntVector::gene(unsigned int gene_number=%d) const \n",gene_number); #endif /* DEBUG */ if (gene_number>=number_of_pts) { (void)fprintf(logFile,"ERROR: Trying to access an out-of-bounds IntVector gene! (gene_number=%d >= number_of_pts=%d)\n", gene_number, number_of_pts); // used to be "stderr" retval.integer = 0; return(retval); } else { retval.integer = vector[gene_number]; return(retval); // typecast int as Element } } //______________________________________________________________________________ // const void *IntVector::internals(void) const { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/const void *IntVector::internals(void) const \n"); #endif /* DEBUG */ return((void *)(&vector[0])); } //______________________________________________________________________________ // Representation &IntVector::operator=(const Representation &original) { register unsigned int i; #ifdef DEBUG (void)fprintf(logFile, "\nrep.cc/Representation &IntVector::operator=(const Representation &original) \n"); #endif /* DEBUG */ const FourByteLong *const array = (FourByteLong *)original.internals(); if (original.type()==T_IntV) { number_of_pts = original.number_of_points(); if (vector!=NULL) { delete [] vector; } if (array!=NULL) { vector = new FourByteLong[number_of_pts]; } else { vector = NULL; } for (i=0; i=0;) { vector[num_els] = double(genunf(low, high)); #ifdef DEBUG (void)fprintf(logFile, "rep.cc/RealVector::RealVector(num_els) vector[num_els] = %.3f\n", vector[num_els] ); #endif /* DEBUG */ } } // RealVector::RealVector(int num_els) //______________________________________________________________________________ // // This constructor is used to initialize the starting population, // with elements of the vector set to random values between // the user-specified values, init_low and init_high. // RealVector::RealVector(/* not const */ int num_els, ConstDouble init_low, ConstDouble init_high) : Representation(num_els) { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/RealVector::RealVector(int num_els=%d, double init_low=%lf, double init_high=%lf) \n",num_els,init_low,init_high); #endif /* DEBUG */ mytype = T_RealV; low = init_low; high = init_high; vector = new double[num_els]; for (; --num_els>=0;) { vector[num_els] = double(genunf(init_low, init_high)); #ifdef DEBUG (void)fprintf(logFile, "rep.cc/RealVector::RealVector(num_els, init_low, init_high) vector[num_els] = %.3f\n", vector[num_els] ); #endif /* DEBUG */ } } // RealVector::RealVector(int num_els, double init_low, double init_high) //______________________________________________________________________________ // // This constructor is used to initialize the starting population, // setting the value of the second and all remaining elements in the // vector (if any) to a uniformly-distributed random number between // the user-specified bounds, init_low and init_high; // but the first value in this vector is set to the value supplied as the last argument. // This is useful for specifying an initial axis-angle rotation angle. // RealVector::RealVector(const int num_els, ConstDouble init_low, ConstDouble init_high, ConstDouble init_first_value) : Representation(num_els) { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/RealVector::RealVector(int num_els=%d, double init_low=%lf, double init_high=%lf, double init_first_value=%lf) \n",num_els,init_low,init_high,init_first_value); #endif /* DEBUG */ register int i=0; mytype = T_RealV; low = init_low; high = init_high; vector = new double[num_els]; // Set the first element in the vector to "init_first_value": vector[i] = init_first_value; #ifdef DEBUG (void)fprintf(logFile, "rep.cc/RealVector::RealVector(i, init_low, init_high, init_first_value) vector[i] = %.3f\n", vector[i] ); #endif /* DEBUG */ // Set the second and remaining elements in the vector, if any: for (i=1; i 0) { // (void)fprintf(logFile,"WARNING: Writing out of bounds Real! value (%lf) too low (%lf)\n",value,low); // used to be "stderr" // } vector[gene] = low; } else if (value>high) { // if (debug > 0) { // (void)fprintf(logFile,"WARNING: Writing out of bounds Real! value (%lf) too high (%lf)\n",value,high); // used to be "stderr" // } vector[gene] = high; } else { vector[gene] = value; } } //______________________________________________________________________________ // void RealVector::write(const Element& value, const int gene) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/void RealVector::write(const Element value, int gene=%d) \n",gene); #endif /* DEBUG */ if (value.realhigh) { vector[gene] = high; } else { vector[gene] = value.real; } } //______________________________________________________________________________ // const Element RealVector::gene(const unsigned int gene_number) const { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/const Element RealVector::gene(unsigned int gene_number=%d) const \n",gene_number); #endif /* DEBUG */ Element retval; if (gene_number>=number_of_pts) { (void)fprintf(logFile,"ERROR: Trying to access an out-of-bounds RealVector gene (gene_number=%d >= number_of_pts=%d)\n", gene_number, number_of_pts); // used to be "stderr" retval.real = 0.0; return(retval); } else { #ifdef DEBUG pr( logFile, "rep.cc / retval.real = vector[gene_number=%d] = %lf\n", gene_number, vector[gene_number] ); #endif retval.real = vector[gene_number]; #ifdef DEBUG pr( logFile, "rep.cc / retval.real = %lf\n", retval.real ); #endif return(retval); } } //______________________________________________________________________________ // const void *RealVector::internals(void) const { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/const void *RealVector::internals(void) const \n"); #endif /* DEBUG */ return((void *)(&vector[0])); } //______________________________________________________________________________ // Representation &RealVector::operator=(const Representation &original) { #ifdef DEBUG (void)fprintf(logFile, "\nrep.cc/Representation &RealVector::operator=(const Representation &original) \n"); #endif /* DEBUG */ register unsigned int i; double *array; if (original.type()==T_RealV) { low = ((const RealVector &)original).low; high = ((const RealVector &)original).high; array = (double *)original.internals(); number_of_pts = original.number_of_points(); if (vector!=NULL) { delete [] vector; } if (array!=NULL) { vector = new double[number_of_pts]; } else { vector = NULL; } for (i=0; i=0;) { vector[num_els] = double(genunf(low, high)); } normalize(); } //______________________________________________________________________________ // ConstrainedRealVector::ConstrainedRealVector(/* not const */ int num_els, ConstDouble init_low, ConstDouble init_high) : Representation(num_els) { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/ConstrainedRealVector::ConstrainedRealVector(int num_els=%d, double init_low=%lf, double init_high=%lf) \n",num_els,init_low,init_high); #endif /* DEBUG */ mytype = T_CRealV; normalized = 0; low = init_low; high = init_high; vector = new double[num_els]; for (; --num_els>=0;) { vector[num_els] = double(genunf(init_low, init_high)); } normalize(); } //______________________________________________________________________________ // ConstrainedRealVector::ConstrainedRealVector(const ConstrainedRealVector &original) : Representation(original.number_of_pts) { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/ConstrainedRealVector::ConstrainedRealVector(const ConstrainedRealVector &original) \n"); #endif /* DEBUG */ mytype = T_CRealV; normalized = original.normalized; if (original.vector != NULL) { vector = new double[original.number_of_pts]; } else { vector = NULL; } for (register unsigned int i=0; ihigh) { (void)fprintf(logFile,"Writing out-of-bounds Constrained Real\n"); // used to be "stderr" vector[gene] = high; } else { vector[gene] = value; } normalized = 0; } //______________________________________________________________________________ // void ConstrainedRealVector::write(ConstDouble a, ConstDouble b, ConstDouble c, ConstDouble d) { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/void ConstrainedRealVector::write( double a=%lf, double b=%lf, double c=%lf, double d=%lf ) \n", a, b, c, d ); #endif /* DEBUG */ #define clamp_and_set_vector( value, gene ) \ if (valuehigh) { \ (void)fprintf(logFile,"Writing out-of-bounds Constrained Real\n"); \ vector[gene] = high; \ } else { \ vector[gene] = value; \ } assert( number_of_pts >= 4 ); clamp_and_set_vector( a, 0 ); clamp_and_set_vector( b, 1 ); clamp_and_set_vector( c, 2 ); clamp_and_set_vector( d, 3 ); normalize(); } //______________________________________________________________________________ // void ConstrainedRealVector::write(const Element& value, const int gene) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/void ConstrainedRealVector::write(const Element value, int gene=%d) \n",gene); #endif /* DEBUG */ if (value.realhigh) { vector[gene] = high; } else { vector[gene] = value.real; } normalized = 0; } //______________________________________________________________________________ // void ConstrainedRealVector::normalize(void) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/void ConstrainedRealVector::normalize(void) const \n"); #endif /* DEBUG */ if (!normalized) { register unsigned int i; register double tempsum = 0.0, hypotenuse; for (i=0; i ACCURACY) || (sum - tempsum > ACCURACY)) { hypotenuse = sqrt(tempsum); // normalize the vector[] for (i=0; i=number_of_pts) { (void)fprintf(logFile,"ERROR: Trying to access an out-of-bounds ConstrainedRealVector gene (gene_number=%d >= number_of_pts=%d)\n", gene_number, number_of_pts); // used to be "stderr" retval.real = 0.0; return(retval); } else { // normalize(); // cannot normalize because gene(int) is const retval.real = vector[gene_number]; return(retval); } } //______________________________________________________________________________ // const void *ConstrainedRealVector::internals(void) const { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/const void *ConstrainedRealVector::internals(void) const \n"); #endif /* DEBUG */ return((void *)(&vector[0])); } //______________________________________________________________________________ // Representation &ConstrainedRealVector::operator=(const Representation &original) { register unsigned int i; double *array; #ifdef DEBUG (void)fprintf(logFile, "\nrep.cc/Representation &ConstrainedRealVector::operator=(const Representation &original) \n"); #endif /* DEBUG */ array = (double *)original.internals(); if (original.type()==T_CRealV) { number_of_pts = original.number_of_points(); normalized = original.is_normalized(); if (vector!=NULL) { delete [] vector; } if (array!=NULL) { vector = new double[number_of_pts]; } else { vector = NULL; } for (i=0; i=0;) { vector[num_els] = ((ranf()=0;) { vector[num_els] = ((ranf()=number_of_pts) { (void)fprintf(logFile,"ERROR: Trying to access an out-of-bounds BitVector gene (gene_number=%d >= number_of_pts=%d)\n", gene_number, number_of_pts); // used to be "stderr" retval.bit = 0; return(retval); } else { retval.bit = vector[gene_number]; return(retval); } } //______________________________________________________________________________ // const void *BitVector::internals(void) const { #ifdef DEBUG (void)fprintf(logFile, "rep.cc/const void *BitVector::internals(void) const \n"); #endif /* DEBUG */ return((void *)(&vector[0])); } //______________________________________________________________________________ // Representation &BitVector::operator=(const Representation &original) { register unsigned int i; unsigned char *array; #ifdef DEBUG (void)fprintf(logFile, "\nrep.cc/Representation &BitVector::operator=(const Representation &original) \n"); #endif /* DEBUG */ array = (unsigned char *)original.internals(); if (original.type()==T_BitV) { if (vector!=NULL) { delete [] vector; } number_of_pts = original.number_of_points(); if (array!=NULL) { vector = new unsigned char[number_of_pts]; } else { vector = NULL; } for (i=0; i= X_TRANSLATION_INDEX) && ((i) <= Z_TRANSLATION_INDEX)) #define is_axis_index(i) (((i) >= QX_ROTATION_INDEX) && ((i) <= QZ_ROTATION_INDEX)) #define is_angle_index(i) ((i) == QW_ROTATION_INDEX) // see conformation_sampler.cc #define is_rotation_index(i) (((i) >= QX_ROTATION_INDEX) && ((i) <= QW_ROTATION_INDEX)) #define is_first_rotation_index(i) (((i) == QX_ROTATION_INDEX)) #define is_within_rotation_index(i) (((i) > QX_ROTATION_INDEX) && ((i) <= QW_ROTATION_INDEX)) #define is_conformation_index(i) ((i) > QW_ROTATION_INDEX) #endif src/autodock/scauchy.cc0000444000017400001520000000753511201134771013400 0ustar mpmgl/* $Id: scauchy.cc,v 1.9 2009/05/08 23:02:17 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /* $-Id: scauchy.cc,v 3.0 1996/03/11 05:40:00 halliday Exp $ $-Source: /tmp_mnt/mgl/apps/src/autodock/3.0/autodock/RCS/scauchy.cc,v $ $-Log: scauchy.cc,v $ // Revision 3.0 1996/03/11 05:40:00 halliday // The function definition for the GA/LS hybrid. // Revision 1.1 1993/02/05 15:42:11 whart Initial revision */ #ifdef HAVE_CONFIG_H #include #endif /* scauchy.cc * * Code for generating deviates from the Cauchy/Lorentzian distribution. * * Comments regarding this code are included at the end of the file. * * Code suggested by Lester Ingber and * Numerical Recipies in C by Press et. al. */ #include #include "ranlib.h" #define EPS 1.e-12 Real scauchy1() { Real x, y; /* These four lines generate the tangent of a random * angle; this is equivalent to * y/x = tan(PI * ranf()) */ do { x = 2.0 * ranf() - 1.0; y = 2.0 * ranf() - 1.0; } while (x * x + y * y > 1.0); if (fabs(x) < EPS) x = (x < 0.0 ? x - EPS : x + EPS); return (y / x); } Real scauchy2() { register Real x, y, r1, r2; /* These four lines generate the tangent of a random * angle; this is equivalent to * y/x = tan(PI * ranf()) */ do { r1 = ranf(); // Using addition is faster than multiplication x = r1 + r1 - 1.0; r2 = ranf(); // Using addition is faster than multiplication y = r2 + r2 - 1.0; } while (x * x + y * y > 1.0); if (fabs(x) < EPS) x = (x < 0.0 ? x - EPS : x + EPS); return (y / x); } /******* Here's the summary of responses that I received concerning the generation of Cauchy deviates: Pretty much everyone who replied pointed out that the Cauchy distribution can be generated by generating two standard normal deviates and taking their quotient: N(0,1)/N(0,1). Barrett P. Eynon noted that the t distribution with 1 degree of freedom is equivalent to the Cauchy distribution. Finally, B. Narasimhan noted that the ratio X/Y is Cauchy any time the pair (X,Y) is radially distributed. See Devroye, "Non Uniform Random Variate Generation", for more. Thus you can even use ratio of two coordinates of a point generated uniformly in the unit disk in 2D. Code which uses this last observation was provided by Lester Ingber and is included at the end of this article. Mark Plutowski noted that the Cauchy distribution is also called the Lorentzian distribution, and is discussed as such in Numerical Recipies. Both NR and Ping Chou noted that you can generate a Cauchy deviate by taking a uniform deviate on x \in [0,1] and computing tan(PI*x). However, in NR they later compute the Cauchy deviates using the same method used in Ingber's code, so presumably this is more efficient. Robert E George also noted that there is a routine in IMSL for generating Cauchy deviates. Thanks for everyone's replies! --Bill *****/ src/autodock/setflags.cc0000444000017400001520000002361012042270400013533 0ustar mpmgl/* $Id: setflags.cc,v 1.26 2012/10/25 17:04:00 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "setflags.h" #include "openfile.h" #include "version.h" #include "banner.h" #include "strindex.h" extern FILE *parFile; extern FILE *logFile; extern FILE *stateFile; extern int write_stateFile; extern char *programname; extern char dock_param_fn[]; extern int debug; extern int ignore_errors; extern int parse_tors_mode; int setflags( /* not const */ int argc, const char ** /* not const */ argv, const char *const version_num) /* ** naming convention: ** var => var is an integer variable; ** var => var is a pointer to a pointer to a character variable */ /******************************************************************************/ /* Name: setflags */ /* Function: read flags from argv; return argindex of first non arg. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Matthew Morris, TSRI. */ /* (Adapted from code supplied by Bruce Duncan, TSRI.) */ /* Date: 02/02/94 */ /*----------------------------------------------------------------------------*/ /* Inputs: argc, argv */ /* Returns: argindex */ /* Globals: *parFile; */ /* *logFile; */ /* *programname; */ /* dock_param_fn[]; */ /* ignore_errors; */ /* command_mode; */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 06/11/92 GMM Modified for Autodock flags: */ /* -c = Command mode; */ /* -p = Parameter filename; */ /* -l = Log filename; */ /* -o = Use old PDBq format (q in columns 55-61) */ /* -d = Debug mode; */ /* 01/22/93 GMM -i = Ignore header-checking */ /* 06/14/93 GMM -t = Parse the PDBq file to check torsions, then stop. */ /* 02/02/94 GMM -k = Keep original residue number in output PDB clusters. */ /******************************************************************************/ { int argindex; /*----------------------------------------------------------------------------*/ /* Initialize */ /*----------------------------------------------------------------------------*/ argindex = 1; if (programname) free(programname); programname = strdup(argv[0]); // argv is const, only executed once parFile = stdin; logFile = stdout; char logFileName[PATH_MAX+2]; static char * p_logFileName = strdup("stdout"); // change with -l or defaults // to parFile name with last 3 chars changed from "dpf" to "dlg" /* * see autoglobal.h for initialization of debug and logicals... */ if (argc==1) { //No arguments provided usage(stdout, "AutoDock"); exit(EXIT_FAILURE); // POSIX, defined in stdlib.h, as is EXIT_SUCCESS } /*----------------------------------------------------------------------------*/ /* Loop over arguments */ /*----------------------------------------------------------------------------*/ while((argc > 1) && (argv[1][0] == '-')){ if (argv[1][1] == '-') argv[1]++; switch(argv[1][1]){ #ifdef FOO case 'n': ncount = atoi(argv[2]); argv++; argc--; argindex++; break; #endif case 'd': debug++; break; case 'u': case 'h': usage(stdout, "AutoDock"); exit(EXIT_SUCCESS); break; case 'i': ignore_errors = TRUE; break; case 'k': // does the same as 'output_resnum_as ...' in dpf // removed as of 4.2.5 fprintf(stderr, "%s: The '-k' flag is no longer supported; use \"output_resnum_as ...\" DPF keyword.\n", programname); return(-1); break; case 'C': //show copyright show_copyright(stdout); show_warranty(stdout); exit(EXIT_SUCCESS); break; case 'c': //command_mode removed with 4.1 release spring 2009, mp + rh fprintf(stderr, "\n%s: command mode is not supported in this version of autodock\n", programname ); break; case 'l': if (p_logFileName) free(p_logFileName); p_logFileName = strdup(argv[2]); argv++; argc--; argindex++; break; case 's': if ( (stateFile = ad_fopen(argv[2], "w")) == NULL ) { #ifdef DEBUG fprintf(stderr, "\n State file name = %s\n", argv[2]); #endif /* DEBUG */ fprintf(stderr, "\n%s: can't create state file %s\n", programname, argv[2]); fprintf(stderr, "\n%s: Unsuccessful Completion.\n\n", programname); return(-1); } else{ fprintf(stateFile, "\n"); fprintf(stateFile, "\n"); fprintf(stateFile, "\t%s\n", version_num); fprintf(stateFile, "\t%s\n", version_num); fprintf(stateFile, "\t%5.2f\n", OUTPUT_XML_VERSION); write_stateFile = TRUE; } argv++; argc--; argindex++; break; case 'p': snprintf(dock_param_fn, PATH_MAX -1, "%s", argv[2] ); if ( strindex( dock_param_fn, ".dpf") != (int) strlen(dock_param_fn) - 4){ fprintf(stderr, "\n AutoDock needs the extension of the docking parameter file to be \".dpf\""); fprintf(stderr, "\n%s: Unsuccessful Completion.\n\n", programname); return(-1); } if ( (parFile = ad_fopen(dock_param_fn, "r")) == NULL ) { #ifdef DEBUG fprintf(stderr, "\n Parameter file name = %s\n", dock_param_fn); #endif /* DEBUG */ fprintf(stderr, "\n%s: can't find or open parameter file %s\n", programname, dock_param_fn); fprintf(stderr, "\n%s: Unsuccessful Completion.\n\n", programname); return(-1); } argv++; argc--; argindex++; break; case 't': parse_tors_mode = TRUE; break; case 'v': fprintf(stdout, "AutoDock %-8s\n", version_num); fprintf(stdout, " Copyright (C) 2009 The Scripps Research Institute.\n"); // GNU BEGIN (see maintenance script update_license_de-GNU) fprintf(stdout, " License GPLv2+: GNU GPL version 2 or later \n"); fprintf(stdout, " This is free software: you are free to change and redistribute it.\n"); // GNU END (see maintenance script update_license_de-GNU) fprintf(stdout, " There is NO WARRANTY, to the extent permitted by law.\n"); exit(EXIT_SUCCESS); break; default: fprintf(stderr, "%s: unknown switch \"-%c\". \n", programname, argv[1][1]); usage(stderr, programname); return(-1); /* break; */ } argindex++; argc--; argv++; } // set docking log file name from parameter file name if // a "-p " appeared but no "-l " appeared if ( parFile != stdin && 0==strcmp(p_logFileName, "stdout")) { strncpy(logFileName, dock_param_fn, strlen(dock_param_fn)-4); logFileName[strlen(dock_param_fn)] = '\0'; strcat(logFileName, ".dlg"); } else snprintf(logFileName, sizeof logFileName, "%s", p_logFileName); if ( (logFile = ad_fopen(logFileName, "w")) == NULL ) { #ifdef DEBUG fprintf(stderr, "\n Log file name = %s\n", logFileName); #endif /* DEBUG */ fprintf(stderr, "\n%s: can't create log file %s\n", programname, logFileName); fprintf(stderr, "\n%s: Unsuccessful Completion.\n\n", programname); return(-1); } #ifdef HAVE_SETLINEBUF setlinebuf(logFile); // to ensure output even if crash #endif return(argindex); } /* EOF */ src/autodock/setflags.h0000444000017400001520000000216612042270011013376 0ustar mpmgl/* $Id: setflags.h,v 1.9 2012/10/25 16:59:53 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef SETFLAGS #define SETFLAGS #include "constants.h" #include "stop.h" #include "usage.h" int setflags( /* not const */int argc, const char ** /* not const */ argv, const char *const version_num); #endif src/autodock/simanneal.cc0000444000017400001520000006636212013555435013721 0ustar mpmgl/* $Id: simanneal.cc,v 1.43 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include #include "simanneal.h" #include "energy.h" #include "timesys.h" extern char *programname; void simanneal ( int *const Addr_nconf, const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const int true_ligand_atoms, ConstReal WallEnergy, const char atomstuff[MAX_ATOMS][MAX_CHARS], Real charge[MAX_ATOMS], Real abs_charge[MAX_ATOMS], Real qsp_abs_charge[MAX_ATOMS], const Boole B_calcIntElec, Real crd[MAX_ATOMS][SPACE], Real crdpdb[MAX_ATOMS][SPACE], const char *const FN_dpf, EnergyTables *const ptr_ad_energy_tables, /* not const */ Real econf[MAX_RUNS], const Boole B_either, EnergyComponent *peratomE, const int NcycMax, const int irunmax, FourByteLong seed[2], const Clock& jobStart, #include "map_declare.h" const int naccmax, const int natom, NonbondParam *const nonbondlist, const int nrejmax, const int ntor, /* not const */ State sInit, /* tor0, qtn0 */ /* not const */ State sHist[MAX_RUNS], /* was qtnHist, torHist */ ConstReal qtwFac, const Boole B_qtwReduc, ConstReal qtwStep0, const Boole B_selectmin, const char *const FN_ligand, const Real lig_center[SPACE], ConstReal RT0, const Boole B_RTChange, ConstReal RTFac, const struct tms& tms_jobStart, const int tlist[MAX_TORS][MAX_ATOMS], ConstReal torFac, const Boole B_torReduc, ConstReal torStep0, const char *const FN_trj, const int trj_cyc_max, const int trj_cyc_min, const int trj_freq, ConstReal trnFac, const Boole B_trnReduc, ConstReal trnStep0, const int type[MAX_ATOMS], Real vt[MAX_TORS][SPACE], const Boole B_writeTrj, const Boole B_constrain, const int atomC1, const int atomC2, ConstReal sqlower, ConstReal squpper, const Boole B_linear_schedule, ConstReal RTreduc, /*Real maxrad,*/ const Boole B_watch, const char *const FN_watch, const Boole B_isGaussTorCon, /* not const */ unsigned short US_torProfile[MAX_TORS][NTORDIVS], const Boole B_isTorConstrained[MAX_TORS], const Boole B_ShowTorE, /* not const */ unsigned short US_TorE[MAX_TORS], const Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], const int N_con[MAX_TORS], const Boole B_RandomTran0, const Boole B_RandomQuat0, const Boole B_RandomDihe0, ConstReal e0max, ConstReal torsFreeEnergy, const int MaxRetries, const int ligand_is_inhibitor, const int ignore_inter[MAX_ATOMS], const Boole B_include_1_4_interactions, ConstReal scale_1_4, ConstReal scale_eintermol, const ParameterEntry parameterArray[MAX_ATOM_TYPES], ConstReal unbound_internal_FE, GridMapSetInfo *const info, const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, const char PDBQT_record[MAX_RECORDS][LINE_LEN], const Unbound_Model ad4_unbound_model, const int outlev, FILE *logFile ) { Real local_unbound_internal_FE = unbound_internal_FE; FILE *FP_trj; FP_trj = NULL; State sNow; /* qtnNow, torNow */ State sChange; /* qtnChange, torChange */ State sLast; /* qtnLast, torLast */ State sMin; /* qtnMin, torMin */ State sSave; /* qtnSave, torSave */ Real d[SPACE]; Real e = 0.; Real e0 = 0.; Real einter = 0.; Real eintra = 0.; Real eLast = 0.; Real eMin = BIG_ENERGY; Real etot = 0.0; Real inv_RT = 0.; Real qtwStep; Real rsqC1C2; Real RT = 616.; Real torTmp; Real torStep; Real trnStep; /* ** Real xloTrn; ** Real xhiTrn; ** Real yloTrn; ** Real yhiTrn; ** Real zloTrn; ** Real zhiTrn; ** Real lo[SPACE]; ** Real trnStepHi; ** Real qtwStepHi; ** Real torStepHi; */ Boole B_inRange = FALSE; Boole B_outside = FALSE; Boole B_within_constraint = TRUE; int count = 0; int Itor = 0; int icycle = -1; int icycle1 = -1; int irun = -1; int irun1 = -1; int indx; register int i = 0; register int nacc = 0; register int nAcc = 0; register int nAccProb = 0; register int nedge = 0; register int nrej = 0; register int ntot = 1; register int xyz = 0; struct tms tms_cycStart; struct tms tms_cycEnd; struct tms tms_jobEnd; Clock cycStart; Clock cycEnd; Clock jobEnd; /* trnStepHi = HI_NRG_JUMP_FACTOR * trnStep; ** qtwStepHi = HI_NRG_JUMP_FACTOR * qtwStep; ** torStepHi = HI_NRG_JUMP_FACTOR * torStep; */ /* lo[X] = xlo; lo[Y] = ylo; lo[Z] = zlo;*/ /* xloTrn = xlo + maxrad; ** xhiTrn = xhi - maxrad; ** yloTrn = ylo + maxrad; ** yhiTrn = yhi - maxrad; ** zloTrn = zlo + maxrad; ** zhiTrn = zhi - maxrad; */ // Initialise these State variables: initialiseState( &sNow ); initialiseState( &sChange ); initialiseState( &sLast ); initialiseState( &sMin ); initialiseState( &sSave ); /* Open the trajectory file for writing, =====================================*/ if ( B_writeTrj ) { FP_trj = fopen(FN_trj, "w"); if ( FP_trj == NULL ) { char error_message[LINE_LEN]; prStr( error_message, "\n%s: can't create trajectory file %s\n", programname, FN_trj); pr_2x( stderr, logFile, error_message ); jobEnd = times( &tms_jobEnd ); timesys( jobEnd - jobStart, &tms_jobStart, &tms_jobEnd ); pr_2x( logFile, stderr, UnderLine ); stop(error_message); }/*END PROGRAM*/ }/*endif*/ /* Begin the automated docking simulation, ===================================*/ if(outlev>=LOGBASIC) { pr( logFile, "\n\n\t\tBEGINNING MONTE CARLO SIMULATED ANNEALING\n"); pr( logFile, " \t\t_________________________________________\n\n\n\n" ); } for ( irun = 0; irun < irunmax; irun++ ) { /*===========================*/ irun1 = 1 + irun; if (outlev >= LOGFORADT) { pr(logFile, "\n\tINITIALIZING AUTOMATED DOCKING SIMULATION\n" ); pr( logFile, "RUN %d\n", irun1); // MP removed ... OK? TODO } if ( B_writeTrj ) { pr( FP_trj, "ntorsions %d\nrun %d\n", ntor, irun1 ); fflush( FP_trj ); } getInitialState( &e0, e0max, &sInit, &sMin, &sLast, B_RandomTran0, B_RandomQuat0, B_RandomDihe0, charge, abs_charge, qsp_abs_charge, crd, crdpdb, atomstuff, peratomE, ptr_ad_energy_tables, B_calcIntElec, map, natom, Nnb, Nnb_array, group_energy, true_ligand_atoms, nonbondlist, ntor, tlist, type, vt, irun1, MaxRetries, torsFreeEnergy, ligand_is_inhibitor, ignore_inter, B_include_1_4_interactions, scale_1_4, scale_eintermol, unbound_internal_FE, info, B_use_non_bond_cutoff, B_have_flexible_residues, ad4_unbound_model, outlev, logFile); /* Initialize the "annealing" temperature */ RT = RT0; if (RT <= APPROX_ZERO) { RT = 616.; } inv_RT = 1. / RT; eMin = min(BIG_ENERGY, e0); eLast = e0; trnStep = trnStep0; /* translation*/ qtwStep = qtwStep0; /* quaternion angle, w*/ torStep = torStep0; /* torsion angles*/ if (outlev >= LOGRUNV) { pr( logFile, "\n\n\t\tBEGINNING SIMULATED ANNEALING"); pr( logFile, "\n\t\t_____________________________\n\n"); pr( logFile, "\n \t \tMinimum Average | Acc/ Accepted: Rejected: | | xyz-Translation | Time: \n"); pr( logFile, "Run: \tCycle:\tEnergy: Energy: | /Rej: Down: Up: Total: Edge: | RT: | of Min.Energy | Real, CPU, System \n" ); pr( logFile, "______\t______\t___________ ___________ | ______ ______ ______ ______ ______ | ________ | _________________ | ____________________\n" ); /* 12345678901 12345678901 123456 123456 123456 123456 123456 12345678 12345 12345 12345 ** "%D /%D\T%D /%D\T%+11.2F %+11.2F %6.2F %6D %6D %6D %6D %8.1F %5.2F %5.2F %5.2F ", ** IRUN1, IRUNMAX, ICYCLE1, ICYCLEMAX, EmIN, ETOT/NTOT, QTNmIN[x], QTNmIN[y], QTNmIN[z], (NREJ!=0) ? (FLOAT)NACC/NREJ : -999., NACC, NREJ, NEDGE, rt */ } fflush(logFile); /*____________________________________________________________________________*/ for ( icycle = 0; icycle < NcycMax; icycle++ ) { cycStart = times( &tms_cycStart ); icycle1 = icycle + (ntot = 1); B_inRange = (icycle >= trj_cyc_min) && (icycle <= trj_cyc_max); if ( B_writeTrj && B_inRange ) { pr( FP_trj, "cycle %d\ntemp %f\n", icycle1, RT ); fflush( FP_trj ); } nAcc = nAccProb = nacc = nrej = nedge = 0; etot = eLast; /*____________________________________________________________________________*/ do { /* ** Do one Monte Carlo step, ** while the number of accepted steps < naccmax ** and number of rejected steps < nrejmax... */ mkNewState( &sNow, &sLast, &sChange, vt, tlist, ntor, crd, crdpdb, natom, trnStep, qtwStep, torStep, F_TorConRange, N_con, true_ligand_atoms, outlev, logFile); if (B_constrain) { for (xyz = 0; xyz < SPACE; xyz++) { d[xyz] = crd[atomC1][xyz] - crd[atomC2][xyz]; } rsqC1C2 = sqhypotenuse(d[X], d[Y], d[Z]); if (! (B_within_constraint = (rsqC1C2 > sqlower) && (rsqC1C2 < squpper))) { copyState( &sNow, sLast ); } }/*if B_constrain*/ if (B_within_constraint) { /* ** Normally, this is true. ** If the distance-constraint was set, ** and was just violated, this is false. */ for (i = 0; i < natom; i++) { B_outside= is_out_grid_info(crd[i][X], crd[i][Y], crd[i][Z]); if ( B_outside ) { /* ** Outside grid! */ ++nedge; ++nrej; /*pr(logFile, "e"); / *###*/ /* etot += WallEnergy; ++ntot;*/ /* ** Undo this move, */ copyState( &sNow, sLast ); /* ** Subtract just the translation; ** hence "doubling back" from the edge. */ sNow.T.x -= sChange.T.x; sNow.T.y -= sChange.T.y; sNow.T.z -= sChange.T.z; if ( B_writeTrj && B_inRange && B_either && (++count == trj_freq)) { count = 0; e = eintra = WallEnergy; output_state( FP_trj, sNow, ntor, nacc+nrej, e, eintra, (char)'e', B_watch, FN_watch, atomstuff, natom, crd); }/*writeTrj*/ break;/*...out of i*/ }/*outside*/ }/*for atoms i*/ if ( !B_outside ){ /*inside grid maps*/ /* Calculate Energy of System, =======================*/ /* ** MORE ACCURATE METHOD, (SLOWER): */ e = scale_eintermol * trilinterp( 0, natom, crd, charge, abs_charge, type, map, info, ignore_inter, NULL, NULL, NULL_ENERGY_BREAKDOWN) + (eintra = eintcal(nonbondlist, ptr_ad_energy_tables, crd, Nnb, Nnb_array, group_energy, // perhaps no breakdown needed B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, B_have_flexible_residues, outlev, logFile) ); if (B_isGaussTorCon) { /*** This looks wrong... for (Itor = 0; Itor <= ntor; Itor++) { MP ***/ for (Itor = 0; Itor < ntor; Itor++) { if (B_isTorConstrained[Itor] == 1) { indx = RadiansToDivs( sNow.tor[Itor] ); if (B_ShowTorE) { e += (Real)( US_TorE[Itor] = US_torProfile[Itor][indx] ); } else { e += (Real)US_torProfile[Itor][indx]; } } } } /* Apply the Metropolis energy test... ===============*/ if (e <= eLast) { /* ** Accept this move immediately. */ ++nacc; ++nAcc; etot += (eLast = e); ++ntot; copyState( &sLast, sNow ); /* pr(logFile, "A"); / *###*/ if (e < eMin) { /* ** Update minimum-energy state variables, */ eMin = e; copyState( &sMin, sNow ); } if ( B_writeTrj && B_inRange && (++count == trj_freq)){ count = 0; output_state( FP_trj, sNow, ntor, nacc+nrej, e, eintra, (char)'A', B_watch, FN_watch, atomstuff, natom, crd); }/*write trajectory*/ } else { /* Probabilistic move. ===========================*/ if (exp((double)((eLast-e)*inv_RT)) eLast, Probabilistic move...*/ }/*inside grid maps*/ }/*within_constraint*/ } while ( nacc < naccmax && nrej < nrejmax ); /*____________________________________________________________________________*/ if ((nacc == 0) && (nedge == nrejmax)) { /* ** Clear indication that ligand got stuck on an edge... */ pr(logFile, "\n\n>>> Ligand appears to be stuck on an edge: forced to re-initialize. <<<\n\n"); --icycle; getInitialState( &e0, e0max, &sInit, &sMin, &sLast, TRUE, TRUE, TRUE, charge, abs_charge, qsp_abs_charge, crd, crdpdb, atomstuff, peratomE, ptr_ad_energy_tables, B_calcIntElec, map, natom, Nnb, Nnb_array, group_energy, true_ligand_atoms, nonbondlist, ntor, tlist, type, vt, irun1, MaxRetries, torsFreeEnergy, ligand_is_inhibitor, ignore_inter, B_include_1_4_interactions, scale_1_4, scale_eintermol, unbound_internal_FE, info, B_use_non_bond_cutoff, B_have_flexible_residues, ad4_unbound_model, outlev, logFile); } else { if ( B_trnReduc ) trnStep *= trnFac; if ( B_qtwReduc ) qtwStep *= qtwFac; if ( B_torReduc ) torStep *= torFac; /* ** Output-level dependent diagnostics... */ if (outlev >= LOGRUNV) { /*pr(logFile, "\n"); / *###*/ pr( logFile, "%d /%d\t%d /%d\t%+11.2f %+11.2f %6.2f %6d %6d %6d %6d %8.1f %5.2f %5.2f %5.2f ", irun1, irunmax, icycle1, NcycMax, eMin, etot/ntot, (nrej!=0) ? (Real)nacc/nrej : 999.99, nAcc, nAccProb, nrej, nedge, RT, sMin.T.x, sMin.T.y, sMin.T.z ); cycEnd = times( &tms_cycEnd ); timesys( cycEnd - cycStart, &tms_cycStart, &tms_cycEnd ); if (outlev > LOGRUNV ) { pr( logFile, "\tEnergy: \tState:\n\t__________\t____________________________________________________________\nMinimum\t%+6.2f\t(%+.2f,%+.2f,%+.2f), q = [x,y,z,w] = [%5.1f deg, (%+.2f,%+.2f,%+.2f)],\n", eMin, sMin.T.x, sMin.T.y, sMin.T.z, sMin.Q.x, sMin.Q.y, sMin.Q.z, sMin.Q.w ); pr( logFile, "\nLast\t%+6.2f\t(%+.2f,%+.2f,%+.2f), q = [x,y,z,w] = [%5.1f deg, (%+.2f,%+.2f,%+.2f)],\n", eLast, sLast.T.x, sLast.T.y, sLast.T.z, sLast.Q.x, sLast.Q.y, sLast.Q.z, sLast.Q.w ); if (ntor > 0) { pr( logFile, "Minimum:\t(" ); for (i=0; i LOGRUNV */ flushLog; }/*outlev >= LOGRUNV*/ /* ** Reduce temperature, */ if ( B_linear_schedule ) { RT -= RTreduc; if (RT <= APPROX_ZERO) { inv_RT = 1. / APPROX_ZERO; } else { inv_RT = 1. / RT; } } else if ( B_RTChange ) { inv_RT = 1./( RT *= RTFac ); } /* ** Start next cycle at minimum state? */ if ( B_selectmin ) { eLast = eMin; copyState( &sLast, sMin ); } } /* Prepares for next cycle */ } /* icycle */ /*____________________________________________________________________________*/ if ( B_selectmin ) { copyState( &sSave, sMin ); } else { copyState( &sSave, sLast ); } for (i=0; i=LOGRUNV) { pr( logFile, "Final Translation = %.2f, %.2f, %.2f\n", sSave.T.x, sSave.T.y, sSave.T.z ); pr( logFile, "Final Quaternion = ( %+.2f, %+.2f, %+.2f, %+.2f )\n", sSave.Q.x, sSave.Q.y, sSave.Q.z, sSave.Q.w ); AxisAngle aa = QuatToAxisAngle( sSave.Q ); pr( logFile, "Final Rotation Axis = ( %+.2f, %+.2f, %+.2f )\n", aa.nx, aa.ny, aa.nz ); pr( logFile, "Final Rotation Angle = %5.1f deg\n", RadiansToDegrees(WrpRad( ModRad(aa.ang))) ); } copyState( &sHist[ *Addr_nconf ], sSave ); for (i=0; i 0 && outlev>=LOGRUNVV) { pr( logFile, "Final Torsions:\n" ); for (i=0; i 0) { eintra = eintcal( nonbondlist, ptr_ad_energy_tables, crd, Nnb, Nnb_array, group_energy, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, B_have_flexible_residues, outlev, logFile); } else { eintra = 0.0 ; } einter = scale_eintermol * trilinterp( 0, natom, crd, charge, abs_charge, type, map, info, ignore_inter, peratomE, NULL, NULL_ENERGY_BREAKDOWN); if(outlev>=LOGMIN) writePDBQT( irun, seed, FN_ligand, FN_dpf, lig_center, sSave, ntor, &eintra, &einter, natom, atomstuff, crd, peratomE, charge, abs_charge, qsp_abs_charge, ligand_is_inhibitor, torsFreeEnergy, vt, tlist, crdpdb, nonbondlist, ptr_ad_energy_tables, type, Nnb, Nnb_array, group_energy, true_ligand_atoms, B_calcIntElec, map, ignore_inter, B_include_1_4_interactions, scale_1_4, parameterArray, unbound_internal_FE, info, 1 /* = DOCKED */, PDBQT_record, B_use_non_bond_cutoff, B_have_flexible_residues, ad4_unbound_model, outlev, logFile); // See also "calculateEnergies.cc", switch(ad4_unbound_model) if (ad4_unbound_model == Unbound_Same_As_Bound) { // Update the unbound internal energy, setting it to the current internal energy local_unbound_internal_FE = eintra; } else { local_unbound_internal_FE = unbound_internal_FE; } // originally: econf[(*Addr_nconf)] = eLast; econf[(*Addr_nconf)] = eintra + einter + torsFreeEnergy - local_unbound_internal_FE; ++(*Addr_nconf); } /* Loop over runs ======================================================*/ if ( B_writeTrj ) { fclose( FP_trj ); } } /* EOF */ src/autodock/simanneal.h0000444000017400001520000001221312013555435013545 0ustar mpmgl/* $Id: simanneal.h,v 1.25 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef SIMANNEAL #define SIMANNEAL #include "constants.h" #include "print_2x.h" #include "timesys.h" #include "getInitialState.h" #include "mkNewState.h" #include "stateLibrary.h" #include "output_state.h" #include "trilinterp.h" #include "eintcal.h" #include "writePDBQT.h" void simanneal( int *const P_nconf, const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const int true_ligand_atoms, ConstReal WallEnergy, const char atomstuff[MAX_ATOMS][MAX_CHARS], Real charge[MAX_ATOMS], Real abs_charge[MAX_ATOMS], Real qsp_abs_charge[MAX_ATOMS], const Boole B_calcIntElec, Real crd[MAX_ATOMS][SPACE], Real crdpdb[MAX_ATOMS][SPACE], const char *const dpfFN, EnergyTables *const ptr_ad_energy_tables, /* not const */ Real econf[MAX_RUNS], const Boole B_either, EnergyComponent peratomE[MAX_ATOMS], // output if not NULL - intermolecular energies const int icyclemax, const int irunmax, FourByteLong seed[2], const Clock& jobStart, #include "map_declare.h" const int naccmax, const int natom, NonbondParam *const nonbondlist, const int nrejmax, const int ntor, /* not const */ State sInit, /* not const */ State sHist[MAX_RUNS], ConstReal qtwFac, const Boole B_qtwReduc, ConstReal qtwStep0, const Boole B_selectmin, const char *const smFileName, const Real sml_center[SPACE], ConstReal RT0, const Boole B_RTChange, ConstReal RTFac, const struct tms& tms_jobStart, const int tlist[MAX_TORS+1][MAX_ATOMS], ConstReal torFac, const Boole B_torReduc, ConstReal torStep0, const char *const trjFileName, const int trj_cyc_max, const int trj_cyc_min, const int trj_freq, ConstReal trnFac, const Boole B_trnReduc, ConstReal trnStep0, const int type[MAX_ATOMS], Real vt[MAX_TORS][SPACE], const Boole B_write_trj, const Boole B_constrain, const int atomC1, const int atomC2, ConstReal sqlower, ConstReal squpper, const Boole B_linear_schedule, ConstReal RTreduc, /*Real maxrad,*/ const Boole B_watch, const char *const FN_watch, const Boole B_isGaussTorCon, /* not const */ unsigned short US_torProfile[MAX_TORS][NTORDIVS], const Boole B_isTorConstrained[MAX_TORS], const Boole B_ShowTorE, /* not const */ unsigned short US_TorE[MAX_TORS], const Real F_TorConRange[MAX_TORS][MAX_TOR_CON][2], const int N_con[MAX_TORS], const Boole B_RandomTran0, const Boole B_RandomQuat0, const Boole B_RandomDihe0, ConstReal e0max, ConstReal torsFreeEnergy, const int MaxRetries, const int ligand_is_inhibitor, const int ignore_inter[MAX_ATOMS], const Boole B_include_1_4_interactions, ConstReal scale_1_4, ConstReal scale_eintermol, const ParameterEntry parameterArray[MAX_ATOM_TYPES], // input nonbond and desolvation parameters ConstReal unbound_internal_FE, GridMapSetInfo *const info, const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, const char PDBQT_record[MAX_RECORDS][LINE_LEN], const Unbound_Model ad4_unbound_model, const int outlev, FILE *logFile); #endif src/autodock/sort_enrg.cc0000444000017400001520000000340211435600464013736 0ustar mpmgl/* $Id: sort_enrg.cc,v 1.7 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include "sort_enrg.h" extern FILE *logFile; void sort_enrg( const Real econf[MAX_RUNS], /* not const */ int isort[MAX_RUNS], const int nconf ) { /*__________________________________________________________________________ | Sort conformations on energy | |__________________________________________________________________________| | Searches through all conformations; puts in isort[0] the index of the | | lowest energy, in isort[1] the next lowest energy's index, and so on. | |__________________________________________________________________________| | WARNING: Fails if any 2 or more econf[] energies are equal. | |__________________________________________________________________________|*/ quicksort( econf, isort, 0, nconf-1 ); } /* EOF */ src/autodock/sort_enrg.h0000444000017400001520000000216711435600464013607 0ustar mpmgl/* $Id: sort_enrg.h,v 1.6 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef SORT_ENERGY #define SORT_ENERGY #include #include "constants.h" #include "quicksort.h" void sort_enrg( const Real econf[MAX_RUNS], /* not const */ int isort[MAX_RUNS], const int nconf ); #endif src/autodock/stack.cc0000444000017400001520000000450311451462774013054 0ustar mpmgl/* $Id: stack.cc,v 1.3 2010/10/01 22:51:40 mp Exp $ */ /* tiny integer stack manager MP (Michael Pique) */ /* note that "top" points to next free location, not last used location */ #include #include #include "stack.h" stack stack_create(const int maxsize) { stack s; s = (integer_stack_t *) malloc( sizeof(integer_stack_t) ); if (NULL==s) return s; s->base = (int *) calloc( maxsize, sizeof(int) ); if (NULL== s->base) { free(s); return (stack) NULL; } s->size = maxsize; s->top = 0; s->trace = NULL; return s; } int stack_pop(/* not const */ stack s) { (s->top)--; if (s->top < 0) { fprintf(stderr, "Stack empty pop\n"); if (s->trace != NULL) fprintf(s->trace, "Stack empty pop\n"); s->top = 0; return 0; } if (s->trace != NULL) fprintf(s->trace, "Stack(%d/%d) pop %d\n", s->top, s->size, s->base[s->top]); return s->base[s->top]; } void stack_push(/* not const */ stack s, const int i) { if (s->trace != NULL) fprintf(s->trace, "Stack(%d/%d) push %d\n", s->top, s->size,i); if (s->top > s->size) { fprintf(stderr, "Stack full (%d) push\n", s->size); if (s->trace != NULL) fprintf(s->trace, "Stack full push\n"); s->top = s->size - 1; } s->base[s->top] = i; s->top++; return; } int stack_depth(const stack& s) { if (s->trace != NULL) fprintf(s->trace, "Stack depth %d/%d\n", s->top, s->size); return s->top; } int stack_size(const stack& s) { return s->size; } void stack_trace(const stack& s, FILE *const f) { if (f==NULL && s->trace != NULL) fprintf(s->trace, "Stack trace off\n"); s->trace = f; if (f != NULL) fprintf(s->trace, "Stack (%d/%d) trace on\n", s->top, s->size); return; } int stack_test(void) { stack s; s = stack_create(10); stack_push(s, 3); stack_push(s, 1); stack_push(s, 4); stack_push(s, 1); stack_push(s, 5); printf("Depth of stack = %d\n", stack_depth(s)); printf("Pop stack gives %d\n", stack_pop(s)); printf("Pop stack gives %d\n", stack_pop(s)); printf("Pop stack gives %d\n", stack_pop(s)); printf("Pop stack gives %d\n", stack_pop(s)); printf("Pop stack gives %d\n", stack_pop(s)); printf("Pop stack gives %d\n", stack_pop(s)); return 0; } src/autodock/stack.h0000444000017400001520000000062411451462774012716 0ustar mpmgl#ifndef _STACK_ #define _STACK_ typedef struct { int *base; int top; int size; FILE *trace; } integer_stack_t; typedef integer_stack_t * stack; stack stack_create(const int size); int stack_pop(stack s); void stack_push(stack s, int i); int stack_size(const stack& s); void stack_trace(const stack& s, FILE *f); int stack_test(void); int stack_depth(const stack& s); #endif src/autodock/stateLibrary.cc0000444000017400001520000001753511572070670014417 0ustar mpmgl/* $Id: stateLibrary.cc,v 1.22 2011/06/03 05:31:36 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "stateLibrary.h" #include "qmultiply.h" extern FILE *logFile; static void writeStateAQ( FILE *const fp, /* not const */ State S, const char); void initialiseState( /* not const */ State *const S ) { register int i; S->T.x = 0.0; S->T.y = 0.0; S->T.z = 0.0; S->Q = identityQuat(); S->ntor = 0; for (i = 0; i < MAX_TORS; i++ ) { S->tor[i] = 0.0; } S->Center.x = 0.0; S->Center.y = 0.0; S->Center.z = 0.0; } void initialiseQuat ( Quat *Q ) { *Q = identityQuat(); } void copyState( /* not const */ State *const D, /* Destination -- copy to here */ const State& S ) /* Source -- copy this. */ { register int i; D->T = S.T; D->Q = S.Q; D->ntor = S.ntor; for ( i=0; i < S.ntor; i++ ) { D->tor[i] = S.tor[i]; } D->hasEnergy = S.hasEnergy; D->e = S.e; D->Center = S.Center; } static double RadCanonicalDeg( const double x) { // convert torsion value from radians to degrees, // wrapping angles at all points. // Probably could be simplified. return WrpDeg( ModDeg( RadiansToDegrees( WrpRad( ModRad( x ))))); } void printState( FILE *const fp, /* not const */ State S, const int detail ) { register int i; AxisAngle aa; switch( detail ) { case 0: case 1: writeStateAQ(fp,S,'A'); // short format, axis-angle convention break; case 2: default: (void)fprintf( fp, "\nSTATE VARIABLES:\n________________\n\n" ); (void)fprintf( fp, "Translation x,y,z = %.3f %.3f %.3f\n", S.T.x, S.T.y, S.T.z ); (void)fprintf( fp, "Quaternion x,y,z,w = %.6f %.6f %.6f %.6f\n", S.Q.x, S.Q.y, S.Q.z, S.Q.w ); aa = QuatToAxisAngle( S.Q ); (void)fprintf( fp, "Axis-Angle nx,ny,nz,angle = %.3f %.3f %.3f %.3lf\n", aa.nx, aa.ny, aa.nz, RadCanonicalDeg(aa.ang) ); (void)fprintf( fp, "Center x,y,z = %.3f %.3f %.3f\n", S.Center.x, S.Center.y, S.Center.z ); (void)fprintf( fp, "Number of Torsions = %d\n", S.ntor ); if (S.ntor > 0) { (void)fprintf( fp, "Torsions (degrees) ="); for (i=0; i 0) { for (int i=0; iT.x)) { (void)fprintf(logFile,"checkState: (NaN) detected in x translation\n"); retval = 0; } if (ISNAN(D->T.y)) { (void)fprintf(logFile,"checkState: (NaN) detected in y translation\n"); retval = 0; } if (ISNAN(D->T.z)) { (void)fprintf(logFile,"checkState: (NaN) detected in z translation\n"); retval = 0; } if (ISNAN(D->Q.x)) { (void)fprintf(logFile,"checkState: (NaN) detected in x quaternion\n"); retval = 0; } if (ISNAN(D->Q.y)) { (void)fprintf(logFile,"checkState: (NaN) detected in y quaternion\n"); retval = 0; } if (ISNAN(D->Q.z)) { (void)fprintf(logFile,"checkState: (NaN) detected in z quaternion\n"); retval = 0; } if (ISNAN(D->Q.w)) { (void)fprintf(logFile,"checkState: (NaN) detected in w quaternion\n"); retval = 0; } magnitude_q = hypotenuse4(D->Q.x, D->Q.y, D->Q.z, D->Q.w); if (ISNAN(magnitude_q)) { (void)fprintf(logFile,"checkState: After computing the magnitude of quaternion, (NaN) was detected\n"); retval = 0; } for ( i=0; i < D->ntor; i++ ) { if (ISNAN(D->tor[i])) { (void)fprintf(logFile,"checkState: (NaN) detected in torsion %d\n",i+1); retval = 0; } } return(retval); } Molecule copyStateToMolecule(const State *const S, /* not const */ Molecule *const mol) /* S is the source */ { register int i; mol->S.T = S->T; mol->S.Q = S->Q; mol->S.ntor = S->ntor; for (i = 0; i < MAX_TORS; i++ ) { mol->S.tor[i] = S->tor[i]; } return *mol; } /* EOF */ src/autodock/stateLibrary.h0000444000017400001520000000271511451462774014261 0ustar mpmgl/* $Id: stateLibrary.h,v 1.7 2010/10/01 22:51:40 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef COPYSTATE #define COPYSTATE #include "structs.h" #include "constants.h" void initialiseState( /* not const */ State *const S ); void initialiseQuat( /* not const */ Quat *const Q ); void copyState( State *const destination, const State& source); void printState( FILE *const fp, /* not const */ State state, const int detail ); void writeState( /* not const */ FILE *const fp, /* not const */ State state ); int checkState( const State *const D ); Molecule copyStateToMolecule(const State *const source, /* not const */ Molecule *const mol); #endif src/autodock/stop.cc0000444000017400001520000000362212037046154012724 0ustar mpmgl/* $Id: stop.cc,v 1.10 2012/10/15 17:48:28 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "stop.h" using std::string; extern char *programname; extern FILE *logFile; /*----------------------------------------------------------------------------*/ void stop(const char *const reason) /*----------------------------------------------------------------------------*/ { if (logFile == stdout) { fprintf( logFile, "%s: FATAL ERROR: %s\n", programname, reason); fprintf( logFile, "%s: Unsuccessful Completion.\n\n", programname); fflush( logFile ); } else { string pn=programname; string r=reason; string message = pn + ": FATAL ERROR: "+r+"\n"; fprintf( logFile, "%s", message.c_str() ); fprintf( stderr, "%s", message.c_str() ); message = pn + ": Unsuccessful Completion.\n\n"; fprintf( logFile, "%s", message.c_str() ); fprintf( stderr, "%s", message.c_str() ); fflush(logFile); fflush(stderr); } exit(EXIT_FAILURE); // POSIX, defined in stdlib.h } /* EOF */ src/autodock/stop.h0000444000017400001520000000177111435600464012572 0ustar mpmgl/* $Id: stop.h,v 1.5 2010/08/27 00:05:08 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef STOP #define STOP #include "constants.h" #include "print_2x.h" void stop(const char *const reason); #endif src/autodock/strindex.cc0000444000017400001520000000477711213574645013621 0ustar mpmgl/* $Id: strindex.cc,v 1.6 2009/06/10 00:09:09 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include "strindex.h" int strindex( const char s[], const char t[] ) /******************************************************************************/ /* Name: strindex */ /* Function: return index of t in s, -1 if none. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 11/30/92 */ /*----------------------------------------------------------------------------*/ /* Inputs: s,t */ /* Returns: i, index of t in s, -1 if not found. */ /* Globals: none. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 11/30/92 GMM Entered code. */ /******************************************************************************/ { register int i,c1,c2; for (i=0; s[i] != '\0'; i++) { for (c1=i, c2=0; s[c1]==t[c2] && t[c2]!='\0'; c1++, c2++) ; if (c2>0 && t[c2]=='\0') return( i ); } return( -1 ); } /* EOF */ src/autodock/strindex.h0000444000017400001520000000176611213574645013456 0ustar mpmgl/* $Id: strindex.h,v 1.4 2009/06/10 00:09:09 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef STRINDEX #define STRINDEX int strindex( const char s[], const char t[] ); #endif src/autodock/structs.h0000444000017400001520000003171412037046154013313 0ustar mpmgl/* $Id: structs.h,v 1.36 2012/10/15 17:48:28 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _STRUCTS_H #define _STRUCTS_H #include "constants.h" #include "typedefs.h" /* ***************************************************************************** * Name: structs.h * * Function: Defines structures used in Molecular Applications. * *Copyright (C) 2009 The Scripps Research Institute. All rights reserved. *----------------------------------------------------------------------------* * Author: Garrett Matthew Morris, The Scripps Research Institute * * Date: SEP/07/1995 * *----------------------------------------------------------------------------* * Inputs: none * * Returns: nothing * * Globals: none * *----------------------------------------------------------------------------* * Modification Record * * Date Inits Comments * * 02/28/95 GMM This header added * ***************************************************************************** */ /* ____________________________________________________________________________ */ typedef double Vector [3]; // for vectors and points /* ____________________________________________________________________________ */ typedef struct coord { double x; /* Cartesian x-coordinate */ double y; /* Cartesian y-coordinate */ double z; /* Cartesian z-coordinate */ } Coord; /* ____________________________________________________________________________ */ typedef struct quat { double x; /* quaternion's x-component */ double y; /* quaternion's y-component */ double z; /* quaternion's z-component */ double w; /* quaternion's w-component */ } Quat; typedef struct axisangle /* used in older AutoDock code as "Rot" */ { double nx; /* unit vector's x-component */ double ny; /* unit vector's y-component */ double nz; /* unit vector's z-component */ double ang; /* angle of rotation about unit-vector, radians */ } AxisAngle; #ifdef AXANG typedef struct axis { double v[3]; } Axis; // MP in progress - which is easier to use typedef struct axisang { union axis { Axis axis; struct xyz { double nx; /* unit vector's x-component */ double ny; /* unit vector's y-component */ double nz; /* unit vector's z-component */ } xyz; }; double angle; } AxisAngle; #endif /* ____________________________________________________________________________ */ typedef struct energy { double total; /* total energy */ double intra; /* intramolecular energy, a.k.a. "internal" energy */ double inter; /* intermolecular energy */ double FE; /* estimated Free Energy of binding */ } Energy; /* ____________________________________________________________________________ */ typedef struct state { Coord T; /* coordinates of center of molecule */ Quat Q; /* rigid-body orientation */ double tor[MAX_TORS]; /* torsion angles in radians */ int ntor; /* number of torsions in molecule */ int hasEnergy; /* if 0, this state has an undefined energy */ Energy e; /* energy structure */ Coord Center; /* original input ligand center (pivot point) as set by 'about' DPF keyword */ } State; /* ____________________________________________________________________________ */ typedef struct molecule { Real crdpdb[MAX_ATOMS][SPACE]; /* original coordinates of atoms */ Real crd[MAX_ATOMS][SPACE]; /* current coordinates of atoms */ char atomstr[MAX_ATOMS][MAX_CHARS]; /* strings describing atoms, from PDB file, cols,1-30. */ int natom; /* number of atoms in molecule */ Real vt[MAX_TORS][SPACE]; /* vectors of torsions */ int tlist[MAX_TORS+1][MAX_ATOMS]; /* torsion list of movable atoms+root atoms at end */ State S; /* state of molecule */ } Molecule; /* ____________________________________________________________________________ */ typedef struct rotamer { double tor[MAX_TORS_IN_ROTAMER]; /* torsion angles in radians */ int ntor; /* number of torsions */ } Rotamer; /* ____________________________________________________________________________ */ typedef struct chargestruct { double charge; double abs_charge; double qsp_abs_charge; } Charge; /* ____________________________________________________________________________ */ typedef struct atom { double coords[3]; /* transformed coordinates */ double crdpdb[3]; /* input PDB coordintates */ Boole has_charge; /* TRUE if the atom has a charge */ double charge; double abs_charge; double qsp_abs_charge; int type; /* atom type as integer */ char type_string[MAX_CHARS]; /* atom type as string */ Boole is_hydrogen; /* TRUE if atom is a hydrogen */ int serial; /* serial ID */ char name[5]; /* PDB atom name; formerly "pdbaname" */ char stuff[MAX_CHARS]; /* PDB atom string; formerly "atomstuff" */ int nnb; /* number of non-bonds for this atom */ } Atom; /* ____________________________________________________________________________ */ typedef struct bond { Atom *atom1; Atom *atom2; double bondLength; Coord bondVector; } Bond; /* ____________________________________________________________________________ */ typedef struct pair_id { Atom *atom1; /* pointer to one atom in pair */ Atom *atom2; /* pointer to other atom */ } PairID; /* ____________________________________________________________________________ */ typedef struct dist_constraint { PairID bond; /* two atoms defining distance constraint */ double length; /* current bond length */ double lower; /* lower bound on distance */ double upper; /* upper bound on distance */ } DisCon; /* ____________________________________________________________________________ */ typedef struct torsion { PairID rotbnd; /* atom serial-IDs of rotatable bond */ int nmoved; /* number of atoms moved by this */ int IDmove[MAX_ATOMS]; /* atom serial-IDs of atoms moved by this */ Coord vt; /* bond-vector of rotatable bond */ } Torsion; /* ______________________________________________________________________________ ** Molecular fragments, side-chains, even entire ligands */ typedef struct group { int natom; /* Number of atoms in fragment */ Atom atm[MAX_ATOMS]; /* Atom data */ int ntor; /* Number of torsions in fragment */ Torsion tors[MAX_TORS]; /* Torsion data */ int nnb; /* Number of non-bonds in fragment */ PairID nbs[MAX_NONBONDS]; /* Non-bond data */ Boole B_constrain; /* TRUE if any distance constraints */ DisCon distcon; /* Distance constraint data */ char pdbqfilnam[PATH_MAX]; /* PDBQ filename holding these data */ } Group; #include "grid.h" /* ______________________________________________________________________________ ** Parameter Dictionary */ #include "parameters.h" /* ______________________________________________________________________________ */ typedef struct linear_FE_model { double coeff_vdW; // Free energy coefficient for van der Waals term double coeff_hbond; // Free energy coefficient for H-bonding term double coeff_estat; // Free energy coefficient for electrostatics term double coeff_desolv; // Free energy coefficient for desolvation term double coeff_tors; // Free energy coefficient for torsional term double stderr_vdW; // Free energy standard error for van der Waals term double stderr_hbond; // Free energy standard error for H-bonding term double stderr_estat; // Free energy standard error for electrostatics term double stderr_desolv; // Free energy standard error for desolvation term double stderr_tors; // Free energy standard error for torsional term } Linear_FE_Model; /* ______________________________________________________________________________ */ /* Energy Lookup Tables */ typedef struct energy_tables { // e_vdW_Hb is sized for distances only up to NBC, the non-bond-cutoff Real e_vdW_Hb[NEINT][MAX_ATOM_TYPES][MAX_ATOM_TYPES]; // vdW & Hb energies // the other tables are sized for "unlimited" distances Real sol_fn[NDIEL]; // distance-dependent desolvation function Real epsilon_fn[NDIEL]; // distance-dependent dielectric function Real r_epsilon_fn[NDIEL]; // r * distance-dependent dielectric function Boole is_hbond[MAX_ATOM_TYPES][MAX_ATOM_TYPES]; // for eintcalprint use } EnergyTables; /* ______________________________________________________________________________ */ /* Nonbonded pair parameters */ typedef struct nonbond_param { int a1; // ATM1 int a2; // ATM2 int nonbond_type; // NBTYPE 0 = not 1_4 4 = is 1_4 double desolv; double q1q2; // product of atom partial charges int t1; // TYPE1 int t2; // TYPE2 Boole is_hbond; nonbond_param() : a1(0), a2(0) {} } NonbondParam; /* ______________________________________________________________________________ */ /* Statistics */ typedef struct statistics { int number; Real minimum; Real mean; Real maximum; /* Real standard_deviation; */ } Statistics; /* ______________________________________________________________________________ */ /* Output_pop_stats (Output Population Statistics) added 2010-05 M Pique */ typedef struct output_pop_stats { unsigned int level; // 0 means minimal, 1 means "basic" controlled by ngens, nevals: unsigned int everyNgens; unsigned int everyNevals; } Output_pop_stats; /* ______________________________________________________________________________ */ /* EnergyBreakdown */ typedef struct energy_breakdown { Real e_inter_moving_fixed; // (1) // trilinterp( 0, true_ligand_atoms, ...) Real e_intra_moving_fixed_rec; // (2) // trilinterp( true_ligand_atoms, natom, ...) Real e_intra_moving_moving_lig; // (3) // eintcal( 0, nb_array[0], ...) // nb_group_energy[INTRA_LIGAND] Real e_inter_moving_moving; // (4) // eintcal( nb_array[0], nb_array[1], ...) // nb_group_energy[INTER] Real e_intra_moving_moving_rec; // (5) // eintcal( nb_array[1], nb_array[2], ...) // nb_group_energy[INTRA_RECEPTOR] Real e_inter; // total intermolecular energy = (1) + (4) Real e_intra; // total intramolecular energy = (3) + (2) + (5) Real e_intra_lig; // ligand intramolecular energy = (3) Real e_intra_rec; // receptor intramolecular energy = (2) + (5) Real e_torsFreeEnergy; // empirical torsional free energy penalty Real e_unbound_internal_FE; // computed internal free energy of the unbound state Real deltaG; // estimated change in free energy upon binding } EnergyBreakdown; /* component-level energy breakdowns - can be per-atom or for totals */ typedef struct energy_component { Real total; Real elec; Real vdW_Hb; Real desolv; Real vdW; // not available for grid-based values Real Hb; // not available for grid-based values } EnergyComponent; /* component-level energy breakdowns for each of the five atomic interaction groups in AD4 */ typedef struct group_energy { EnergyComponent inter_moving_fixed; // true lig . rec maps : set in trilinterp EnergyComponent intra_moving_fixed_rec; // flex res . rec maps : set in trilinterp EnergyComponent intra_moving_moving_lig; // true lig x true lig : set in eintcal EnergyComponent inter_moving_moving; // true lig x flex res : set in eintcal EnergyComponent intra_moving_moving_rec; // flex res x flex res : set in eintcal } GroupEnergy; #endif /* EOF */ src/autodock/success.cc0000444000017400001520000000312612037046154013406 0ustar mpmgl/* $Id: success.cc,v 1.10 2012/10/15 17:48:28 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "success.h" #include "timesyshms.h" extern char *programname; extern FILE *logFile; void success( const char *const hostnm, const Clock& jobStart, const struct tms& tms_jobStart ) { char message[LINE_LEN]; Clock jobEnd; struct tms tms_jobEnd; pr( logFile, "\n" ); pr( logFile, UnderLine ); prStr( message, "%s: Successful Completion on \"%s\"\n\n", programname, hostnm ); pr( logFile, "%s", message ); jobEnd = times( &tms_jobEnd ); timesyshms( jobEnd - jobStart, &tms_jobStart, &tms_jobEnd ); pr( logFile, "%s", UnderLine ); } /* EOF */ src/autodock/success.h0000444000017400001520000000217211451462774013261 0ustar mpmgl/* $Id: success.h,v 1.5 2010/10/01 22:51:40 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef SUCCESS #define SUCCESS #include "constants.h" #include "print_2x.h" #include "timesyshms.h" void success( const char hostnm[MAX_CHARS], const Clock& jobStart, const struct tms& tms_jobStart ); #endif src/autodock/support.cc0000444000017400001520000007326312013555435013464 0ustar mpmgl/* $Id: support.cc,v 1.44 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "eval.h" #include "support.h" #include "stateLibrary.h" #include "structs.h" //#define DEBUG extern FILE *logFile; extern int outlev; extern class Eval evaluate; // These are the member functions for the support classes. Population::Population(const Population &original) : lhb(original.lhb), size(original.size) { register int i; #ifdef DEBUG (void)fprintf(logFile, "support.cc/Population::Population(Population &original)\n"); #endif /* DEBUG */ heap = new Individual[size]; for (i=0; iheap[i].value(Normal_Eval))) { swap(heap[parent], heap[i]); i = parent; } lhb--; } /* This routine assumes that the heap condition is satisfied between lhb & size-2 initially, and that the individual at size-1 needs to be accomodated.*/ void Population::SiftDown(void) /* not const */ { int i, child; #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Population::SiftDown(void)\n"); #endif /* DEBUG */ i = size-1; while ((child=2*i-size)>=lhb) { if (child-1>=lhb) { if (heap[child-1].value(Normal_Eval)0) { SiftUp(); } assert(lhb==0); // Now place the m best members at the beginning of the array if (m==size) return; //we're done if (m>size) { sprintf(error_message, "support.cc/Population::msort(int m=%d) -- ERROR! m > size!\n\n", m); stop(error_message); } for (i=0; i j ) return 1; if ( i < j ) return -1; return 0; } static double compute_k_quantile(const int k, const int q, const double energy[], const int size) { // return k-th (0-origin) "q"-tile of array (assumed sorted ascending) // example: median is k=1 q=2 // example: first quartile is k=1 q=4 // // If the computed index falls between two input sample values, the // weighted average of the two is returned. // // M Pique December 2009 from wikipedia "Quantile" // "Estimating the quantiles of a population", "Weighted average" // http://en.wikipedia.org/wiki/Quantile const double p = (size-1) * k / q; double j_double; // integer part of p const double g = modf(p, &j_double); // fractional part of p const int ilow = (int) j_double; assert(ilow>=0 && ilowworst_e) worst_e = e; if(e= oldest) { oldest = heap[i].age; oldestIndividual = i; } } // level == 1 - short output as gs.cc did previously: print oldest and best (in exactly same format) // level == 2 - add age info (supporting DEBUG3 option in gs.cc) // level == 3 - no age info, but add worst, mean, median, quartiles, // standard deviation to (1) in simpler format switch (level) { case 1: // MP debug @@ next line added [best_i] (void)fprintf(output, " Oldest's energy: %.3f Lowest energy: %.3f [%d]", heap[oldestIndividual].value(Normal_Eval), best_e, best_i); break; case 2: (void)fprintf(output, " Oldest ind.: %u/%u, age: %lu, energy: %.3f Lowest energy individual: %u/%u, age: %lu, energy: %.3f", oldestIndividual+1, size, heap[oldestIndividual].age, heap[oldestIndividual].value(Normal_Eval), best_i+1, size, heap[best_i].age, best_e); break; default: { double sum_squares, median, stddev; //double q14, q34; // 1st and 3rd quartiles //double q15, q45; // 1st and 4th quintiles double *energy= new double[size]; // array for sorting const double mean = sum/size; sum_squares=0; for (int i=0; i3) for(int i=0; i\n", num); for (i=0; ivt, heap[i].mol->tlist, ntor, heap[i].mol->crdpdb, heap[i].mol->crd, heap[i].mol->natom, true_ligand_atoms, outlev, logFile);//debug (void)fprintf(logFile, "MODEL %4d\n", i+1); for (j=0; jnatom; j++) {//debug print_PDBQT_atom_resnum( logFile, "", j, DUMMYATOMSTUFFINF, 1, // replace 1 with i+1 for incrementing residue numbers. heap[i].mol->crd, 0.0, 0.0, 0.0, "", "\n"); //debug }/*j*///debug (void)fprintf(logFile, "ENDMDL\n"); // to print only infinite or NaN structures // }// thisValue is either infinite or not-a-number.//debug #endif /* DEBUG2 */ }// i (void)fprintf( output, "\n"); } void Population::printPopulationAsCoordsEnergies(FILE *const output, const int num, const int ntor) const { register int i; double thisValue; #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Population::printPopulationAsCoordsEnergies(FILE *const output, int num=%d, int ntor=%d)\n", num, ntor); #endif // DEBUG if( output == NULL) stop("printPopulationAsCoordsEnergies received NULL file pointer"); (void)fprintf( output, "The top %d individuals in the population:\n\n", num); for (i=0; ivt, heap[i].mol->tlist, ntor, heap[i].mol->crdpdb, heap[i].mol->crd, heap[i].mol->natom, //true_ligand_atoms, outlev, logFile); }// i (void)fprintf( output, "\n"); } void Population::set_eob(/* not const */ int init_end_of_branch[MAX_TORS]) // Set the end_of_branch[MAX_TORS] array { for (register int i=0; i= 0) && (init_tor < MAX_TORS)) { return end_of_branch[init_tor]; } else { (void)sprintf(error_message, "support.cc/Population::get_eob(int init_tor=%d) -- ERROR! Attempt to access out-of-bounds torsion!\n", init_tor); stop(error_message); return(0); // dummy to keep lint happy NOTREACHED } } Genotype::Genotype(unsigned int init_number_of_vectors, Representation ** const init_rep_vector) : number_of_vectors(init_number_of_vectors), rep_vector(init_rep_vector), modified(0) { register unsigned int i, j, k; #ifdef DEBUG (void)fprintf(logFile, "support.cc/Genotype::Genotype(unsigned int init_number_of_vectors=%d, Representation **init_rep_vector)\n", init_number_of_vectors); #endif /* DEBUG */ number_of_genes = 0; for (i=0; inumber_of_points(); #ifdef DEBUG (void)fprintf(logFile, "support.cc/Genotype::Genotype(init_number_of_vectors=%d, **init_rep_vector) number_of_genes=%d rep_vector[%d]->number_of_points()=%d\n", init_number_of_vectors, number_of_genes, i, rep_vector[i]->number_of_points()); #endif /* DEBUG */ } i=0; lookup = new Lookup[number_of_genes]; for (j=0; jnumber_of_points(); k++) { lookup[i].vector = j; lookup[i].index = k; i++; } } } #if 0 # steffen thinks this is redundant with the const variant # http://en.wikipedia.org/wiki/Copy_constructor Genotype::Genotype(Genotype &original) { register unsigned int i; #ifdef DEBUG (void)fprintf(logFile, "support.cc/Genotype::Genotype(Genotype &original)\n"); #endif /* DEBUG */ number_of_genes = original.number_of_genes; number_of_vectors = original.number_of_vectors; modified = original.modified; if (original.rep_vector!=NULL) { rep_vector = new Representation*[number_of_vectors]; lookup = new Lookup[number_of_genes]; } else { rep_vector = NULL; lookup = NULL; } for (i=0; iclone(); } for (i=0; iclone(); } for (i=0; iclone(); } for (i=0; iwrite(value, lookup[gene_number].index); } void Genotype::write(const unsigned char& value, const int gene_number) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Genotype::write(unsigned char value=%c, int gene_number=%d)\n", value, gene_number); #endif /* DEBUG */ modified = 1; rep_vector[lookup[gene_number].vector]->write(value, lookup[gene_number].index); } void Genotype::write(const FourByteLong& value, const int gene_number) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Genotype::write(FourByteLong value=%ld, int gene_number=%d)\n", value, gene_number); #endif /* DEBUG */ modified = 1; rep_vector[lookup[gene_number].vector]->write(value, lookup[gene_number].index); } void Genotype::write(ConstDouble value, const int gene_number) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Genotype::write(double value=%lf, int gene_number=%d)\n", value, gene_number); #endif /* DEBUG */ modified = 1; rep_vector[lookup[gene_number].vector]->write(value, lookup[gene_number].index); } void Genotype::write(const Representation &value, const int gene_number) { #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Genotype::write(const Representation &value, int gene_number=%d)\n", gene_number); #endif /* DEBUG */ modified = 1; // *rep_vector[lookup[gene_number].vector] = value; *(rep_vector[gene_number]) = value; } Quat Genotype::readQuat() const { Quat q; q.x = gread(3).real; q.y = gread(4).real; q.z = gread(5).real; q.w = gread(6).real; return q; } void Genotype::writeQuat( const Quat& q ) /* not const */ { write( q.x, 3 ); write( q.y, 4 ); write( q.z, 5 ); write( q.w, 6 ); } Quat Phenotype::readQuat() const { Quat q; q.x = gread(3).real; q.y = gread(4).real; q.z = gread(5).real; q.w = gread(6).real; return q; } void Phenotype::writeQuat( const Quat& q ) /* not const */ { write( q.x, 3 ); write( q.y, 4 ); write( q.z, 5 ); write( q.w, 6 ); } // Maybe we should evaluate the Phenotype? Phenotype::Phenotype(const unsigned int init_number_of_dimensions, Representation **const init_value_vector) : number_of_dimensions(init_number_of_dimensions), value_vector(init_value_vector), value(0.0), evalflag(0) { register unsigned int i, j, k; #ifdef DEBUG (void)fprintf(logFile, "support.cc/Phenotype::Phenotype(unsigned int init_number_of_dimensions=%d, Representation **init_value_vector)\n", init_number_of_dimensions); #endif /* DEBUG */ number_of_points = 0; for (i=0; inumber_of_points(); } i = 0; lookup = new Lookup[number_of_points]; for (j=0; jnumber_of_points(); k++) { assert ( i < number_of_points ); // mp! lookup[i].vector = j; lookup[i].index = k; i++; } } } Phenotype::Phenotype(const Phenotype &original) { register unsigned int i; #ifdef DEBUG (void)fprintf(logFile, "support.cc/Phenotype::Phenotype(const Phenotype &original)\n"); #endif /* DEBUG */ number_of_dimensions = original.number_of_dimensions; number_of_points = original.number_of_points; evalflag = original.evalflag; value = original.value; if (original.value_vector!=NULL) { value_vector = new Representation *[number_of_dimensions]; lookup = new Lookup[number_of_points]; } else { value_vector = NULL; lookup = NULL; } for (i=0; iclone(); } for (i=0; iclone(); } for (i=0; iwrite(value, lookup[gene_number].index); } void Phenotype::write(const unsigned char& value, const int gene_number) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Phenotype::write(unsigned char value=%c, int gene_number=%d)\n", value, gene_number); #endif /* DEBUG */ evalflag = 0; value_vector[lookup[gene_number].vector]->write(value, lookup[gene_number].index); } void Phenotype::write(const FourByteLong& value, const int gene_number) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Phenotype::write(FourByteLong value=%ld, int gene_number=%d)\n", value, gene_number); #endif /* DEBUG */ evalflag = 0; value_vector[lookup[gene_number].vector]->write(value, lookup[gene_number].index); } void Phenotype::write(ConstDouble value, const int gene_number) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Phenotype::write(double value=%lf, int gene_number=%d)\n", value, gene_number); #endif /* DEBUG */ evalflag = 0; value_vector[lookup[gene_number].vector]->write(value, lookup[gene_number].index); } void Phenotype::write(const Representation &value, const int gene_number) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Phenotype::write(const Representation &value, int gene_number=%d)\n", gene_number); #endif /* DEBUG */ evalflag = 0; // *(value_vector[lookup[gene_number].vector]) = value; *(value_vector[gene_number]) = value; } double Phenotype::evaluate(const EvalMode& mode) /* not const */ { #ifdef DEBUG (void)fprintf(logFile, "support.cc/double Phenotype::evaluate(EvalMode mode)\n"); #endif /* DEBUG */ switch(mode) { case Always_Eval: value = ::evaluate(value_vector); evalflag = 1; break; case Always_Eval_Nonbond: value = ::evaluate(value_vector, 1); // term=1 as total non-bonded energy, i.e. vdW+Hb+desolv evalflag = 0; break; case Always_Eval_Elec: value = ::evaluate(value_vector, 2); // term=2 as total electrostatic energy evalflag = 0; break; case Normal_Eval: if (!evalflag) { value = ::evaluate(value_vector); evalflag = 1; } break; case Reset: evalflag = 0; break; default: (void)fprintf(logFile, "Unknown Evaluation Mode!\n"); break; } return(value); } State Phenotype::make_state(const int ntor) const { State retval; #ifdef DEBUG (void)fprintf(logFile, "support.cc/State Phenotype::make_state(int ntor=%d)\n", ntor); #endif /* DEBUG */ retval.ntor = ntor; make_state_from_rep(value_vector, &retval, outlev, logFile); //make_state_from_rep(value_vector, &retval); return(retval); } Individual &Population::operator[](const int ind_num) const { #ifdef DEBUG (void)fprintf(logFile, "support.cc/Individual &Population::operator[](int ind_num=%d)\n", ind_num); #endif /* DEBUG */ if ((ind_num<0)||(ind_num>=size)) { (void)fprintf(logFile, "ERROR: support.cc/Trying to access %d, an out of bounds individual! (0S.ntor); molcopy = copyStateToMolecule(&molState, mol); returnedMol = &molcopy; // Steffen : or here, molcopy is not returned } void Individual::printIndividualsState(FILE *const filePtr, const int ntor, const int detail) const { #ifdef DEBUG (void)fprintf(logFile, "support.cc/void Individual::printIndividualsState(FILE *filePtr, int ntor=%d, int detail=%d)\n", ntor, detail); #endif /* DEBUG */ printState( filePtr, state(ntor), detail ); } void Individual::incrementAge(void) /* not const */ { ++age; } Population &Population::operator=(const Population &original) { register int i; #ifdef DEBUG (void)fprintf(logFile, "\nsupport.cc/Population &Population::operator=(const Population &original):this=original is %d\n\n", this==&original); #endif /* DEBUG */ if (this==&original){ //Prevent self assignement return *this; } if (heap!=NULL) { delete [] heap; } size = original.size; heap = new Individual[size]; lhb = original.lhb; for (i=0; i "const" contribution ** from his patch files 4 August 2010, as adapted slightly by Michael Pique ** ** Note: patches applied so far only to AutoDock, not AutoGrid. ** ** Modified Files: ** alea.cc alea.h analysis.cc analysis.h banner.cc banner.h ** calculateEnergies.cc calculateEnergies.h call_cpso.cc ** call_glss.cc changeState.cc changeState.h ** check_header_float.cc check_header_float.h check_header_int.cc ** check_header_int.h check_header_line.cc check_header_line.h ** clmode.cc clmode.h cluster_analysis.cc cluster_analysis.h ** cnv_state_to_coords.cc cnv_state_to_coords.h coliny.cc ** coliny.h com.cc configure.ac dimLibrary.cc dimLibrary.h ** distdepdiel.cc distdepdiel.h eintcal.cc eintcal.h ** eintcalPrint.h eval.cc eval.h gencau.cc getInitialState.cc ** getInitialState.h get_atom_type.cc getpdbcrds.cc getpdbcrds.h ** getrms.cc getrms.h gs.cc gs.h hybrids.h initautodock.cc ** initautodock.h input_state.cc input_state.h intnbtable.cc ** intnbtable.h investigate.cc investigate.h linpack.cc ls.cc ** ls.h main.cc main.h minmeanmax.cc mkNewState.cc mkNewState.h ** mkTorTree.cc mkTorTree.h nbe.cc nbe.h nonbonds.cc nonbonds.h ** openfile.cc openfile.h output_state.cc output_state.h ** parse_PDBQT_line.cc parse_PDBQT_line.h parse_dpf_line.cc ** parse_dpf_line.h parse_param_line.cc parse_param_line.h ** parse_trj_line.cc parse_trj_line.h parsetypes.cc parsetypes.h ** prClusterHist.cc prClusterHist.h prInitialState.cc ** prInitialState.h prTorConList.cc prTorConList.h ** printEnergies.cc printEnergies.h print_2x.cc print_2x.h ** print_atomic_energies.cc print_atomic_energies.h ** print_avsfld.cc print_avsfld.h print_rem.cc print_rem.h ** printdate.cc printdate.h printhms.cc printhms.h qmultiply.cc ** qmultiply.h qtransform.cc qtransform.h quicksort.cc ** quicksort.h ranlib.cc ranlib.h readGridMap.cc readPDBQT.cc ** readPDBQT.h read_parameter_library.cc read_parameter_library.h ** readfield.cc readfield.h readmap.cc readmap.h rep.cc rep.h ** setflags.cc setflags.h simanneal.cc simanneal.h sort_enrg.cc ** sort_enrg.h stack.cc stack.h stateLibrary.cc stateLibrary.h ** stop.cc stop.h success.cc success.h support.cc support.h ** swap.cc swap.h timesys.cc timesys.h torNorVec.cc torNorVec.h ** torsion.cc torsion.h trilinterp.cc trilinterp.h usage.cc ** usage.h warn_bad_file.cc warn_bad_file.h weedbonds.cc ** weedbonds.h writePDBQT.cc writePDBQT.h ** ---------------------------------------------------------------------- ** ** Revision 1.19 2010/05/19 19:47:13 mp ** Implemented number-of-evaluations trigger, set by "output_population_statistics" ** DPF keyword, most of the logic is in call_glss.cc ** Modified Files: call_glss.cc configure.ac ls.cc ls.h main.cc support.h ** ** Revision 1.18 2010/05/14 21:25:51 mp ** Added printing of "Detailed state:" and "QState:". ** Added DPF keyword "output_population_statistics" to control the detailed ** "Population at Generation:" logging, with partial implementation, ** triggered by number of generations only, not number of evaluations (yet). ** Modified Files: ** call_glss.cc call_gs.cc configure.ac dpftoken.h gs.cc gs.h ** hybrids.h main.cc parse_dpf_line.cc stateLibrary.cc structs.h ** support.cc support.h writePDBQT.cc ** ** Revision 1.17 2010/03/22 20:40:56 mp ** Added reporting state vector for best individual to "Population at Generation:" ** line as underscore-separated string ** Modified Files: call_glss.cc configure.ac stateLibrary.cc support.cc support.h ** ** Revision 1.16 2010/01/08 20:13:47 mp ** Extended population generations statistics, turned on if outlev>1. ** Modified Files: RELEASENOTES call_glss.cc support.cc support.h ** ** Revision 1.15 2009/12/12 18:44:20 mp ** Added "Population at Generation:" statistics. ** Modified Files: call_glss.cc configure.ac gs.cc support.cc support.h ** ** Revision 1.14 2009/05/08 23:02:18 rhuey ** Updated copyright notice in 188 source files ** ** Revision 1.13 2009/05/08 21:46:11 rhuey ** removed debugging comments and print-out ** ** Revision 1.12 2009/04/28 21:12:19 rhuey ** Changed so now Individual does mapping of its genotype into its phenotype and inverse_mapping of its phenotype into its genotype; in both cases returns a reference to itself; added a check for self-assignment ** ** Revision 1.11 2008/06/09 22:27:51 garrett ** Added "end_of_branch[MAX_TORS]" to the Population class, the logic being that every Individual in the Population is the same, so rather than add the overhead to all the Individuals, we added it to the Population. Also introducted two new methods, set_eob() and get_eob(), to set the end_of_branch[] array, and get values given a key torsion number. These changes are to support the new "Branch Crossover mode". ** ** Revision 1.10 2007/04/27 06:01:51 garrett ** Added the files necessary for GNU Autotools and the "dot-slash-configure dance"... ** ** Revision 1.9 2007/03/21 06:30:56 garrett ** Created a branch of AutoDock 4 with internal representation of orientations changed from axis-angle nx,ny,nz,ang to quaternion-components qx,qy,qz,qw. This is intended to avoid rotation singularities of axis-angles near ((1,0,0),0 radians), and to avoid orientational bias in dockings. ** ** Revision 1.8 2006/11/03 02:10:48 garrett ** Significant change. The initial population is now generated in a different way; previously, the axis that defined the rotation was created by generating uniformly-distributed random numbers in the range REALV_LOW to REALV_HIGH. The same for the rotation angle (and torsion angles). Now, we use a range of +/- 1 for the initial unit vector, and +/- PI for the rotation angle (and torsion angles).\ ** ** Revision 1.7 2005/10/14 03:10:01 garrett ** Completed the "printPopulationAsCoordsEnergies" member function of the "Population" class, so that it now prints the nonbonded energy and the electrostatics energy, in addition to the translation and total energy for each member of the population. These numbers are written to the population file at the end of each generation. The DPF keyword "output_pop_file" expects the name of this population file; if this keyword is not given before a given "ga_run" command, then no population file will be written. ** ** Revision 1.6 2005/09/29 03:34:42 garrett ** Added a new method to the Population class, called "printPopulationAsCoordsEnergies", which is used to print out the translation of the centre of each individual and its total interaction energy. ** ** Revision 1.5 2004/12/07 02:07:53 gillet ** -- fix problem of compilation with g++ 3.3.2 on Linux: ** added Genotype(Genotype const &); in support.h ** it s definition in support.cc ** ** added Individual(Individual const &) ** ** Use the following message to resolve problem: ** http://gcc.gnu.org/ml/gcc-help/2003-10/msg00121.html ** ** You should put a copy constructor in your Anton class. ** ** "Anton(Anton& a)" isn't a copy constructor. You need an "Anton(Anton const& a)". ** ** If Anton objects cannot be used in a copy constructor, then there are certain operations which Anton objects cannot perform. ** ** It appears that you hit upon one of them. ** ** If the "some code which _needs_ to modify a" is doing so in such a way that the LOGICAL state of the object is not affected, then those data members which are being modified should be marked as "mutable" in the class itself. For example, certain reference counting schemes. Another example is the std::string's c_str() method, which is a const method. ** ** If the "some code which _needs_ to modify a" does modify the LOGICAL state of the Anton object being copied from, then that's not kosher for use in a copy constructor. C'est la vie. ** ** The Standard C++ Library auto_ptr<> is an example of a template class which modifies the state of the copied-from object. That's one of the reasons that auto_ptr<>'s and STL don't mix (by-and-large). ** ** Or to say it another way, auto_ptr<> doesn't satisfy the contract requirements of STL containers. Generally speaking. If someone is REALLY careful, they may be able to use auto_ptr<> in a STL container... but I tend to recommend against it. The BOOST folks have some smart pointer classes that are STL friendly. ** ** Revision 1.4 2004/11/16 23:42:56 garrett ** This is the result of merging the existing CVS respository with the AutoDock 4.0 code. We have tested the code with a variety of problems: rigid ligand-rigid protein, rigid ligand-flexible protein, flexible ligand-rigid protein and flexible ligand-flexible protein: all four tests passed. There was a bug fix regarding the flexible ligand-rigid protein case, to do with the absence of a BEGIN_RES record in the PDBQ file. -- GMM & RH ** ** Revision 1.3 2004/02/12 04:32:16 garrett ** ** After a first round of compilation using Apple's IDE, Xcode, various ** warnings have been eliminated (mainly unsigned ints and ints being ** interchanged); and ** ** After using Apple's Shark tool for profiling source code, the ** internal energy calculation has been optimized. ** ** The non-bonded cutoff used in the internal energy calculation has been ** reduced from 64 Angstroms to 8 Angstroms. Most contributions beyond ** 8 Angstroms are very small, less than -0.001 kcal/mol, even for the ** largest atoms. Also, the conversion from double to int used to ** be done before the if to decide if we were within the cutoff; now ** the square of the distance is used in the comparison, and only if ** we are within the cutoff, do we convert from the double to int. ** ** The version checked in here still uses the type array to lookup ** the energy of interaction for a nonbond; this level of indirection ** can be pre-computed, and this should appear in my next round of checkins ** ** -- Garrett ** ** Revision 1.2 2002/10/30 01:49:15 garrett ** Commented out the #include lines, since these appeared ** to conflict with . Also, added -lsupc++ to the linker ** options for Mac OS X 10.2, which now uses GCC 3.1; this may be ** necessary on GNU/Linux systems that use GCC 3.1. ** ** -- Lindy and Garrett ** ** Revision 1.1.1.1 2001/08/13 22:05:53 gillet ** import initial of autodock sources ** */ #ifndef _SUPPORT_H #define _SUPPORT_H #include #include "rep.h" #include "eval.h" #include "structs.h" enum EvalMode { Reset, Always_Eval, Normal_Eval, Always_Eval_Nonbond, Always_Eval_Elec }; typedef struct { unsigned int vector; unsigned int index; } Lookup; // For class Genotype, right now assume the user implements the // default constructor. class Genotype { //friend void debug(Genotype &); protected: // Could some of these be made static? unsigned int number_of_genes; unsigned int number_of_vectors; // #vectors in rep_vector Lookup *lookup; // a table that helps in looking up a gene Representation **rep_vector; /* the actual representation of the genotype like arrays of reals, bits, ints */ unsigned modified : 1; /* used in caching for genotype operators, e.g. crossover */ public: Genotype(void); #if 0 # Steffen thinks this is redundant with the const variant # http://en.wikipedia.org/wiki/Copy_constructor Genotype(Genotype &); /* copy constructor */ #endif Genotype(const Genotype &); Genotype(unsigned int, Representation **const); /* creates a genotype from the representation & total # vectors */ /* Steffen's comment - representation is apparently unused */ ~Genotype(void); /* destructor */ Genotype &operator=(const Genotype &); unsigned int num_vectors(void) const; /* e.g. "real,bit,bit,int" would = 4 */ unsigned int num_genes(void) const; /* returns number_of_genes (see above) */ RepType gtype(int) const; /* returns the type (real,bit,int) for a particular gene */ const Element gread(const int) const; const Representation *vread(int) const; void write(const Element&, const int); /* not const */ void write(const unsigned char&, const int); /* not const */ void write(const FourByteLong&, const int); /* not const */ void write(ConstDouble, const int); /* not const */ void write(const Representation &, const int); /* not const */ Quat readQuat() const; void writeQuat( const Quat& q ); /* not const */ }; // Should Phenotype automatically evaluate itself upon construction? class Phenotype { //friend void debug(Phenotype &); protected: unsigned int number_of_dimensions, number_of_points; Lookup *lookup; Representation **value_vector; double value; unsigned evalflag : 1; // =1 means that this is the current evaluation unsigned modified : 1; // =1 means that this has been modified public: Phenotype(void); Phenotype(const Phenotype &); //Phenotype(const Genotype &);//to do Phenotype(const unsigned int, Representation **const); ~Phenotype(void); Phenotype &operator=(const Phenotype &); RepType gtype(int) const; const Element gread(const int) const; const Representation *vread(int) const; void write(const Element&, const int); /* not const */ void write(const unsigned char&, const int); /* not const */ void write(const FourByteLong& value, const int gene_number); /* not const */ void write(ConstDouble value, const int gene_number); /* not const */ void write(const Representation &, const int); double evaluate(const EvalMode&) /* not const */ ; // This should return evaluation if that's the right answer, and it should evaluate otherwise. State make_state(int) const; unsigned int num_dimensions(void) const; // Steffen : implementation not found unsigned int num_pts(void) const; Quat readQuat() const; void writeQuat( const Quat& q ); /* not const */ }; // This should be an encapsulated class within Population class Individual { //friend void debug(Individual &); public: Genotype genotyp; /* Genotype is operated upon by *global search* operators */ Phenotype phenotyp; /* Phenotype " " " " *local search* operators, eg SW */ Molecule *mol; /* molecule */ unsigned long age; /* age of this individual; gmm, 1998-07-10 */ Individual(void); Individual(Individual &); /* copy constructor */ Individual(Individual const &); Individual(Genotype &, Phenotype &); ~Individual(void); /* destructor */ Individual &operator=(const Individual &); /* assignment function for individuals */ Individual &mapping(void); //updates phenotype from current genotype values Individual &inverse_mapping(void); //updates genotype from current phenotype values //Phenotype mapping(void); /* takes the genotype and converts it into a phenotype. */ //Genotype inverse_mapping(void); // Scott should do: Also copy Phenotype's value double value(EvalMode); /* not const */ /* evaluation of the individual gives its value */ /* not const */ State state(const int) const; /* state variables in AutoDock */ void getMol(Molecule * /* not const */) const; /* converts phenotype to mol's state and returns this individual's mol data */ void printIndividualsState(FILE *const, const int, const int) const; /* print out the state of this individual */ void incrementAge(); /* not const */ /* make individual grow 1 generation older */ int serial; // serial number of this individual }; class Population { //friend void debug(Population &); protected: int lhb; // These keep track of the lower & upper heap bounds int size; /* the number of individuals in the population */ Individual *heap; /* a heap of individuals -- special binary tree */ void swap(Individual &, Individual &) const; /* for maintaining the heap order*/ void SiftUp(void); /* not const */ /* for maintaining the heap order*/ void SiftDown(void); /* not const */ /* for maintaining the heap order*/ int end_of_branch[MAX_TORS]; // For Branch Crossover Mode public: Population(void); Population(int); /* create a pop. with this many individuals */ Population(int, Individual *); /* takes an array of ind's and turns into pop. */ Population(const Population &); /* copy constructor */ ~Population(void); /* destructor */ Individual &operator[](const int) const; /* for accessing a particular indiv.in pop*/ Population &operator=(const Population &); unsigned int num_individuals(void) const; /* returns the size of the pop. */ void msort(const int); /* not const */ /* sorts the first m individuals using heap properties */ // void print(ostream &, int); /* prints top int energies */ void print(FILE * const, const int) const; /* like above */ // best_e and best_i added M Pique 2010-03 strictly for statistics in log // see printPopulationStatistics (TODO - put in better place) double best_e; // best energy int best_i; // index in heap[] of indiv with best energy int printPopulationStatistics(FILE * const, const int, const char []) /* not const changed in support.cc hack TODO */; /* prints best, worse, mean, etc energies */ int printPopulationStatisticsVerbose(FILE *const, const unsigned int, const long int, const int, const char []) /* not const changed in support.cc hack TODO */; /* print with generations & #evals */ unsigned long nevals_last_pop_stats; // when pop stats were last printed, see call_glss.cc void printPopulationAsStates(FILE *, int, int) const; /*prints energies,states of top energies */ void printPopulationAsCoordsEnergies(FILE *const, const int, const int) const; /*prints energies,states of top energies */ void set_eob(int init_end_of_branch[MAX_TORS]); // For Branch Crossover Mode int get_eob(int init_tor) const; // For Branch Crossover Mode }; /************************************************************************** Inline Functions **************************************************************************/ // The following should be the user's default constructor. For now, // we'll deal with just RealVectors inline Genotype::Genotype(void) { number_of_genes = number_of_vectors = 0; modified = 0; rep_vector = (Representation **)NULL; lookup = (Lookup *)NULL; } inline unsigned int Genotype::num_genes(void) const { return(number_of_genes); } inline unsigned int Genotype::num_vectors(void) const { return(number_of_vectors); } inline RepType Genotype::gtype(int gene_number) const { return(rep_vector[lookup[gene_number].vector]->type()); } inline const Element Genotype::gread(const int gene_number) const { return(rep_vector[lookup[gene_number].vector]->gene(lookup[gene_number].index)); } inline const Representation *Genotype::vread(int vector_number) const { return(rep_vector[vector_number]); } // More user definable stuff inline Phenotype::Phenotype(void) { value_vector = (Representation **)NULL; lookup = (Lookup *)NULL; number_of_dimensions = 0; number_of_points = 0; value = 0; evalflag = 0; } inline RepType Phenotype::gtype(int gene_number) const { return(value_vector[lookup[gene_number].vector]->type()); } inline const Element Phenotype::gread(const int gene_number) const { return(value_vector[lookup[gene_number].vector]->gene(lookup[gene_number].index)); } inline const Representation *Phenotype::vread(int vector_number) const { return(value_vector[vector_number]); } inline unsigned int Phenotype::num_pts(void) const { return(number_of_points); } // Constructs an Individual using the default constructors inline Individual::Individual(void) { age = 0L; } inline Individual::Individual(Individual &original) : genotyp(original.genotyp), phenotyp(original.phenotyp) { } // caution, does not do mapping inline Individual::Individual(Genotype &init_genotyp, Phenotype &init_phenotyp) : genotyp(init_genotyp), phenotyp(init_phenotyp) { } inline Individual::~Individual(void) { } inline Individual &Individual::operator=(const Individual &original) { if (this == &original) {//Prevent self assignment return *this ; } genotyp = original.genotyp; phenotyp = original.phenotyp; mol = original.mol; age = original.age; return(*this); } inline double Individual::value(EvalMode mode) /* not const */ { // TO DO: check if mapping from genotyp to phenotyp is up-to-date // note that phenotyp.evaluate only does evaluation if evalflag is false return(phenotyp.evaluate(mode)); } inline Population::Population(void) :lhb(-1), size(0), heap((Individual *)NULL) { for (int i=0; i #endif #include "swap.h" #ifdef DEBUG #include #include extern FILE *logFile; #endif /* DEBUG */ void swap ( int v[], const int i, const int j ) { int temp; #ifdef DEBUG int k; char array[101]; strncpy( array, "----------------------------------------------------------------------------------------------------", (size_t)100 ); array[100] = '\0'; for (k=i+1; k #endif typedef float Real; #include #include // time_t time(time_t *tloc); #include // time_t time(time_t *tloc); #include #include // sysconf // next includes autocomm.h which currently #define Clock clock_t // clock_t is generally a long //#include "timesyshms.h" //#include //#include //#include //#include "autocomm.h" //#include "printhms.h" #define Clock clock_t // POSIX migration: #include void timesyshms( const Clock& duration, const struct tms *const start, const struct tms *const end ); Real idct; #ifdef USE_INT_AS_LONG typedef int FourByteLong; typedef unsigned int UnsignedFourByteLong; #else typedef long FourByteLong; typedef unsigned long UnsignedFourByteLong; #endif //int main( int argc, char **argv, char **envp ); int main( int argc, char **argv) { static FourByteLong clktck = 0; struct tms tms_jobStart; struct tms tms_jobEnd; Clock jobStart; Clock jobEnd; long i=0L, j=0L; if (clktck == 0) { /* fetch clock ticks per second first time */ if ( (clktck = sysconf(_SC_CLK_TCK)) < (FourByteLong)0L) { (void) printf("\"sysconf(_SC_CLK_TCK)\" command failed in \"main.c\"\n"); return(1); } else { idct = (Real)1. / (Real)clktck; (void) printf("\n\nFYI: Number of clock ticks per second = %d\nFYI: Elapsed time per clock tick = %.3e seconds\n\n\n\n", clktck, idct); } } jobStart = times( &tms_jobStart ); for (i=0; i<1e8; i++) { j = i; } /* ** Get the time at the start of the run... */ jobEnd = times( &tms_jobEnd ); (void) printf( "\nRun completed; time taken for this run:\n"); timesyshms( jobEnd - jobStart, &tms_jobStart, &tms_jobEnd ); return 0; } // #include // #include // #include // #include // #include "timesyshms.h" //extern Real idct; /*----------------------------------------------------------------------------*/ void timesyshms( const Clock& duration, const struct tms *const start, const struct tms *const end ) /*----------------------------------------------------------------------------*/ { int h, m; Real t, T, s; const Real min = 60., hrs = 3600.; (void)fprintf( stdout, "Real= " ); t = (Real)duration * idct; h = (int)(t/hrs); T = t - ((Real)h)*hrs; m = (int)(T/min); s = T - ((Real)m)*min; if (h == 0) { if (m == 0) (void)fprintf(stdout, "%.2fs", s ); else (void)fprintf(stdout, "%dm %05.2fs", m, s ); } else { (void)fprintf(stdout, "%dh %02dm %05.2fs", h, m, s ); } (void)fprintf( stdout, ", CPU= " ); t = (Real)((end->tms_utime - start->tms_utime) * idct); h = (int)(t/hrs); T = t - ((Real)h)*hrs; m = (int)(T/min); s = T - ((Real)m)*min; if (h == 0) { if (m == 0) (void)fprintf(stdout, "%.2fs", s ); else (void)fprintf(stdout, "%dm %05.2fs", m, s ); } else { (void)fprintf(stdout, "%dh %02dm %05.2fs", h, m, s ); } (void)fprintf( stdout, ", System= " ); t = (Real)((end->tms_stime - start->tms_stime) * idct); h = (int)(t/hrs); T = t - ((Real)h)*hrs; m = (int)(T/min); s = T - ((Real)m)*min; if (h == 0) { if (m == 0) (void)fprintf(stdout, "%.2fs", s ); else (void)fprintf(stdout, "%dm %05.2fs", m, s ); } else { (void)fprintf(stdout, "%dh %02dm %05.2fs", h, m, s ); } (void)fprintf( stdout, "\n" ); } /*----------------------------------------------------------------------------*/ /* EOF. */ /*----------------------------------------------------------------------------*/ src/autodock/timesys.cc0000444000017400001520000000312511743427063013437 0ustar mpmgl/* $Id: timesys.cc,v 1.11 2012/04/18 03:00:03 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #ifdef HAVE_CONFIG_H # include #endif #include #include "timesys.h" extern FILE *logFile; extern Real idct; /*----------------------------------------------------------------------------*/ void timesys( const Clock& duration, const struct tms *const start, const struct tms *const end) /*----------------------------------------------------------------------------*/ { fprintf( logFile, "Real= %.2f, CPU= %.2f, System= %.2f\n", (Real)duration * idct, (Real)(end->tms_utime - start->tms_utime) * idct, (Real)(end->tms_stime - start->tms_stime) * idct ); } /* EOF */ src/autodock/timesys.h0000444000017400001520000000243011743414453013276 0ustar mpmgl/* $Id: timesys.h,v 1.6 2012/04/18 01:30:19 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef TIMESYS #define TIMESYS #include // note: only timesys.h and timesyshms.h include the real sys/times.h #ifdef HAVE_TIMES #include #else #include "mingw_sys_times.h" #endif #include #include "autocomm.h" void timesys( const Clock& duration, const struct tms *const start, const struct tms *const end ); #endif src/autodock/timesyshms.cc0000444000017400001520000000622111743414453014146 0ustar mpmgl/* $Id: timesyshms.cc,v 1.12 2012/04/18 01:30:19 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "timesyshms.h" #include extern FILE *logFile; extern Real idct; /*----------------------------------------------------------------------------*/ void timesyshms( const Clock& duration, const struct tms *const start, const struct tms *const end) /*----------------------------------------------------------------------------*/ { int h, m; Real t, T, s; const Real min = 60., hrs = 3600.; (void)fprintf( logFile, "Real= " ); t = (Real)duration * idct; h = (int)(t/hrs); T = t - ((Real)h)*hrs; m = (int)(T/min); s = T - ((Real)m)*min; if (h == 0) { if (m == 0) (void)fprintf(logFile, "%.2lfs", (double)s ); else (void)fprintf(logFile, "%dm %05.2lfs", m, (double)s ); } else { (void)fprintf(logFile, "%dh %02dm %05.2lfs", h, m, (double)s ); } (void)fprintf( logFile, ", CPU= " ); t = (Real)((end->tms_utime - start->tms_utime) * idct); h = (int)(t/hrs); T = t - ((Real)h)*hrs; m = (int)(T/min); s = T - ((Real)m)*min; if (h == 0) { if (m == 0) (void)fprintf(logFile, "%.2lfs", (double)s ); else (void)fprintf(logFile, "%dm %05.2lfs", m, (double)s ); } else { (void)fprintf(logFile, "%dh %02dm %05.2lfs", h, m, (double)s ); } (void)fprintf( logFile, ", System= " ); t = (Real)((end->tms_stime - start->tms_stime) * idct); h = (int)(t/hrs); T = t - ((Real)h)*hrs; m = (int)(T/min); s = T - ((Real)m)*min; if (h == 0) { if (m == 0) (void)fprintf(logFile, "%.2lfs", (double)s ); else (void)fprintf(logFile, "%dm %05.2lfs", m, (double)s ); } else { (void)fprintf(logFile, "%dh %02dm %05.2lfs", h, m, (double)s ); } (void)fprintf( logFile, "\n" ); } /*----------------------------------------------------------------------------*/ /* EOF. */ /*----------------------------------------------------------------------------*/ src/autodock/timesyshms.h0000444000017400001520000000235511743414453014014 0ustar mpmgl/* $Id: timesyshms.h,v 1.5 2012/04/18 01:30:19 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef TIMESYSHMS #define TIMESYSHMS #include #include #ifdef HAVE_TIMES #include #else #include "mingw_sys_times.h" #endif #include "autocomm.h" #include "printhms.h" void timesyshms( const Clock& duration, const struct tms *const start, const struct tms *const end ); #endif src/autodock/torNorVec.cc0000444000017400001520000000727311714306742013671 0ustar mpmgl/* $Id: torNorVec.cc,v 1.11 2012/02/07 20:47:30 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "torNorVec.h" #ifdef DEBUG #include #endif /* DEBUG */ void torNorVec( const Real crdpdb[MAX_ATOMS][SPACE], const int ntor, const int tlist[MAX_TORS][MAX_ATOMS], /* not const */ Real vt[MAX_TORS][SPACE], const int outlev, FILE *logFile) { register int xyz = 0; register int j = 0; Real magVec = 0.; Real imagVec = 0.; Real v[SPACE]; /*_____________________________________________________________ | Calculate normal vectors of torsion bonds, | |____________________________________________________________| | Note: torsions must be rotated from leaves to root | | or this pre-calculation of normal vectors will fail. | |____________________________________________________________| */ if(outlev>=LOGLIGREAD) pr( logFile, "\nCalculating normalized torsion vectors.\n\n" ); for (j=0; j 0) { pr(logFile, "Calculating unit vectors for each torsion.\n\n"); } torNorVec(crdpdb, ntor, tlist, vt,outlev,logFile); for (i = 0; i < MAX_TORS; i++) { ligand->vt[i][X] = vt[i][X]; ligand->vt[i][Y] = vt[i][Y]; ligand->vt[i][Z] = vt[i][Z]; for (j = 0; j < MAX_ATOMS; j++) { ligand->tlist[i][j] = tlist[i][j]; } } return; } // Update the unit vectors for the torsion rotations /* EOF */ src/autodock/torNorVec.h0000444000017400001520000000320711737173724013533 0ustar mpmgl/* $Id: torNorVec.h,v 1.9 2012/04/05 01:39:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef TORNORVEC #define TORNORVEC #include "constants.h" #include "stop.h" #include "structs.h" void torNorVec( const Real crdpdb[MAX_ATOMS][SPACE], const int ntor, const int tlist[MAX_TORS+1][MAX_ATOMS], /* not const */ Real vt[MAX_TORS][SPACE], const int outlev, FILE *logFile); void update_torsion_vectors( const Real crdpdb[MAX_ATOMS][SPACE], const int ntor, const int tlist[MAX_TORS+1][MAX_ATOMS], /* not const */ Real vt[MAX_TORS][SPACE], /* not const */ Molecule *ligand, const int debug, const int outlev, FILE *logFile); #endif src/autodock/torsion.cc0000444000017400001520000001123311451462774013442 0ustar mpmgl/* $Id: torsion.cc,v 1.9 2010/10/01 22:51:40 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "constants.h" #include "structs.h" #include "torsion.h" void torsion( const State& now, /* not const */ Real crd[MAX_ATOMS][SPACE], const Real v[MAX_TORS][SPACE], const int tlist[MAX_TORS][MAX_ATOMS], const int ntor ) /******************************************************************************/ /* Name: torsion */ /* Function: Apply the Torsion rotation(s) to the Small Molecule. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 03/14/94 */ /*----------------------------------------------------------------------------*/ /* Inputs: now, v, tlist, ntor */ /* Returns: crd */ /* Globals: MAX_TORS, SPACE, MAX_ATOMS. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 05/14/92 GMM Translated into C */ /* 03/14/94 GMM optimized equations, redundant operations removed... */ /******************************************************************************/ { register double crdtemp[SPACE]; register double d[SPACE]; register double sv[SPACE]; register double ov[SPACE]; register double k[SPACE][SPACE]; register double s, c, o, vni, this_tor; /* "o" is: 1. - c, "One minus c". */ register int n, a, mvatm, atmnum, numatmmoved; for (n = 0; n < ntor; n++) { /* "n"-th Torsion */ s = sin(this_tor = ModRad(now.tor[n])); o = 1. - (c = cos(this_tor)); /* atmnum = Serial number of Atom 0 in Torsion n, (0)--(1) This atom is at the origin of the current torsion vector, about which we are rotating... */ atmnum = tlist[n][0]; crdtemp[X] = (double)crd[atmnum][X]; crdtemp[Y] = (double)crd[atmnum][Y]; crdtemp[Z] = (double)crd[atmnum][Z]; sv[X] = s * (vni = v[n][X]); k[X][X] = (ov[X] = o * vni) * vni + c; sv[Y] = s * (vni = v[n][Y]); k[Y][Y] = (ov[Y] = o * vni) * vni + c; sv[Z] = s * (vni = v[n][Z]); k[Z][Z] = (ov[Z] = o * vni) * vni + c; k[Y][Z] = v[n][Y] * ov[Z] - sv[X]; k[Z][X] = v[n][Z] * ov[X] - sv[Y]; k[X][Y] = v[n][X] * ov[Y] - sv[Z]; k[Z][Y] = v[n][Z] * ov[Y] + sv[X]; k[X][Z] = v[n][X] * ov[Z] + sv[Y]; k[Y][X] = v[n][Y] * ov[X] + sv[Z]; numatmmoved = tlist[n][NUM_ATM_MOVED] + 3; for (a = 3; a < numatmmoved; a++ ) { mvatm = tlist[n][a]; /* mvatm = Serial Num of Atom to be moved by this Torsion */ d[X] = (double)crd[mvatm][X] - crdtemp[X]; d[Y] = (double)crd[mvatm][Y] - crdtemp[Y]; d[Z] = (double)crd[mvatm][Z] - crdtemp[Z]; crd[mvatm][X] = (double)crdtemp[X] + d[X] * k[X][X] + d[Y] * k[X][Y] + d[Z] * k[X][Z]; crd[mvatm][Y] = (double)crdtemp[Y] + d[X] * k[Y][X] + d[Y] * k[Y][Y] + d[Z] * k[Y][Z]; crd[mvatm][Z] = (double)crdtemp[Z] + d[X] * k[Z][X] + d[Y] * k[Z][Y] + d[Z] * k[Z][Z]; }/*a*/ } /*n*/ } /* EOF */ src/autodock/torsion.h0000444000017400001520000000221211737173724013302 0ustar mpmgl/* $Id: torsion.h,v 1.9 2012/04/05 01:39:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef TORSION #define TORSION void torsion( const State& now, /* not const */ Real crd[MAX_ATOMS][SPACE], const Real vt[MAX_TORS][SPACE], const int tlist[MAX_TORS+1][MAX_ATOMS], const int ntor ); #endif src/autodock/trilinterp.cc0000444000017400001520000002340012062247720014127 0ustar mpmgl/* $Id: trilinterp.cc,v 1.24 2012/12/13 03:47:28 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "trilinterp.h" /* linear interpolation from l (when a=0) to h (when a=1)*/ /* (equal to (a*h)+((1-a)*l) )*/ #define LERP(a,l,h) ((l)+(((h)-(l))*(a))) extern int ElecMap; extern int DesolvMap; #ifdef DEBUG #include extern FILE *logFile; #endif Real trilinterp( const int first_atom, // loop begins at this atom for (i=first_atom; const int last_atom, // loop ends at this atom - 1 ilo[X],info->lo[Y],info->lo[Z], minimum coordinates in x,y,z const int ignore_inter[MAX_ATOMS], // array of booleans, says to ignore computation intermolecular energies per atom EnergyComponent peratomE[MAX_ATOMS], // output if not NULL - intermolecular energies EnergyComponent *p_totalE, // output if not NULL - total energy components /* not const */ EnergyComponent *energy_component // set if not NULL - breakdown by elec/vdW_Hb/desolv ) /******************************************************************************/ /* Name: trilinterp */ /* Function: Trilinear interpolation of interaction energies from map[] */ /* using the coordinates in tcoord[]. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Authors: Garrett M. Morris, TSRI, Accelerated C version 2.2 */ /* David Goodsell, UCLA, Original FORTRAN version 1.0 */ /* Date: 10/06/94 */ /*----------------------------------------------------------------------------*/ /* Inputs: tcoord, charge, type, total_atoms, map, inv_spacing, lo */ /* Returns: total energy */ /* Globals: MAX_ATOMS, SPACE, MAX_ATOMS, MAX_GRID_PTS, MAX_MAPS. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 05/05/91 GMM Translated into C. */ /* 01/03/94 GMM Optimized code by examining 'cc -S trilinterp.c' output. */ /* 10/06/94 GMM Optional 10% gain in speed, using nearest point, not */ /* trilinear interpolation. Compile with -DMINPOINT flag. */ /******************************************************************************/ { double elec_total=0, emap_total=0, dmap_total=0, vdW_Hb_total=0, desolv_total=0; register int i; /* i-th atom */ static EnergyComponent ECzero; for (i=first_atom; icenter[X]; y -= info->center[Y]; z -= info->center[Z]; // sqhypotenuse(x,y,z) is the square of the distance from grid's centre to atom //#define GRIDEHACK #ifdef GRIDEHACK // TODO note GRIDEHACK epenalty = hypotenuse(x,y,z); #else epenalty = sqhypotenuse(x,y,z) * ENERGYPENALTY; #endif if (peratomE != NULL) peratomE[i].elec = peratomE[i].vdW_Hb = peratomE[i].total = epenalty; elec_total += epenalty; emap_total += epenalty; continue; } AtomType = type[i]; /* MP: note u0 is < u1, weight for u==u0 value is p1u (v,w same) * * u0 ............. u1 * | | * p0u=0 increases p0u=1 * p1u=1 decreases p1u=0 * */ u1 = (u0 = (int) (u = ((double)tcoord[i][X]-(double)info->lo[X]) * (double)info->inv_spacing)) + 1; p1u = 1.0L - (p0u = u - (double) u0); v1 = (v0 = (int) (v = ((double)tcoord[i][Y]-(double)info->lo[Y]) * (double)info->inv_spacing)) + 1; p1v = 1.0L - (p0v = v - (double) v0); w1 = (w0 = (int) (w = ((double)tcoord[i][Z]-(double)info->lo[Z]) * (double)info->inv_spacing)) + 1; p1w = 1.0L - (p0w = w - (double) w0); #ifdef MINPOINT register int ix,iy,iz; /*MINPOINT*/ ix = (p0u < p1u)? u0 : u1; /*MINPOINT*/ iy = (p0v < p1v)? v0 : v1; /*MINPOINT*/ iz = (p0w < p1w)? w0 : w1; /*MINPOINT*/ #ifdef MAPSUBSCRIPT e = map[iz][iy][ix][ElecMap]; /*MINPOINT*/ m = map[iz][iy][ix][AtomType]; /*MINPOINT*/ d = map[iz][iy][ix][DesolvMap]; /*MINPOINT*/ #else e = GetMap(map, info, iz, iy, ix, ElecMap); // MINPOINT m = GetMap(map, info, iz, iy, ix, AtomType); // MINPOINT d = GetMap(map, info, iz, iy, ix, DesolvMap); // MIDPOINT #endif #else e = m = d = 0.0L; #ifdef MAPSUBSCRIPT e += p1u * p1v * p1w * map[ w0 ][ v0 ][ u0 ][ElecMap]; m += p1u * p1v * p1w * map[ w0 ][ v0 ][ u0 ][AtomType]; d += p1u * p1v * p1w * map[ w0 ][ v0 ][ u0 ][DesolvMap]; d += p0u * p1v * p1w * map[ w0 ][ v0 ][ u1 ][DesolvMap]; m += p0u * p1v * p1w * map[ w0 ][ v0 ][ u1 ][AtomType]; e += p0u * p1v * p1w * map[ w0 ][ v0 ][ u1 ][ElecMap]; e += p1u * p0v * p1w * map[ w0 ][ v1 ][ u0 ][ElecMap]; m += p1u * p0v * p1w * map[ w0 ][ v1 ][ u0 ][AtomType]; d += p1u * p0v * p1w * map[ w0 ][ v1 ][ u0 ][DesolvMap]; d += p0u * p0v * p1w * map[ w0 ][ v1 ][ u1 ][DesolvMap]; m += p0u * p0v * p1w * map[ w0 ][ v1 ][ u1 ][AtomType]; e += p0u * p0v * p1w * map[ w0 ][ v1 ][ u1 ][ElecMap]; e += p1u * p1v * p0w * map[ w1 ][ v0 ][ u0 ][ElecMap]; m += p1u * p1v * p0w * map[ w1 ][ v0 ][ u0 ][AtomType]; d += p1u * p1v * p0w * map[ w1 ][ v0 ][ u0 ][DesolvMap]; d += p0u * p1v * p0w * map[ w1 ][ v0 ][ u1 ][DesolvMap]; m += p0u * p1v * p0w * map[ w1 ][ v0 ][ u1 ][AtomType]; e += p0u * p1v * p0w * map[ w1 ][ v0 ][ u1 ][ElecMap]; e += p1u * p0v * p0w * map[ w1 ][ v1 ][ u0 ][ElecMap]; m += p1u * p0v * p0w * map[ w1 ][ v1 ][ u0 ][AtomType]; d += p1u * p0v * p0w * map[ w1 ][ v1 ][ u0 ][DesolvMap]; d += p0u * p0v * p0w * map[ w1 ][ v1 ][ u1 ][DesolvMap]; m += p0u * p0v * p0w * map[ w1 ][ v1 ][ u1 ][AtomType]; e += p0u * p0v * p0w * map[ w1 ][ v1 ][ u1 ][ElecMap]; #else // TODO study unrolling loop, caching subscripts MapType pu[2] = { p1u, p0u }; MapType pv[2] = { p1v, p0v }; MapType pw[2] = { p1w, p0w }; for(int w=0;w<=1;w++) for(int v=0;v<=1;v++) for(int u=0;u<=1;u++) { e += pu[u]*pv[v]*pw[w]*GetMap(map,info,w0+w, v0+v, u0+u, ElecMap); m += pu[u]*pv[v]*pw[w]*GetMap(map,info,w0+w, v0+v, u0+u, AtomType); d += pu[u]*pv[v]*pw[w]*GetMap(map,info,w0+w, v0+v, u0+u, DesolvMap); } #endif /* not MAPSUBSCRIPT */ #endif /* not MINPOINT */ //#define PRINTATOMCOMPONENTS /* Hack to print each atom's terms to stdout M Pique 2011-12 */ #ifdef PRINTATOMCOMPONENTS fprintf(stdout, "atom ligand %3d e= %8.5f m= %8.5f d= %8.5f xyz( %8.4f %8.4f %8.4f ) \n", i+1, e, m, d, x, y, z); #endif elec_total += e * charge[i]; emap_total += m; dmap_total += d * abs_charge[i]; if (energy_component != NULL) { desolv_total += d * abs_charge[i]; vdW_Hb_total += m; } if (peratomE != NULL) { peratomE[i].elec = e * charge[i]; peratomE[i].vdW_Hb = m; peratomE[i].desolv = d * abs_charge[i]; peratomE[i].total = e * charge[i] + m + d * abs_charge[i]; } } // for (i=first_atom; ielec = elec_total; p_totalE->vdW_Hb = emap_total; p_totalE->desolv = desolv_total; p_totalE->total = elec_total + emap_total + desolv_total; } if (energy_component != NULL) { energy_component->elec = elec_total; energy_component->vdW_Hb = vdW_Hb_total; energy_component->desolv = desolv_total; energy_component->total = elec_total + vdW_Hb_total + desolv_total; } return( (Real)elec_total+emap_total+dmap_total ); } /*----------------------------------------------------------------------------*/ /* EOF */ src/autodock/trilinterp.h0000444000017400001520000000431312013555435013774 0ustar mpmgl/* $Id: trilinterp.h,v 1.17 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef TRILINTERP #define TRILINTERP #define ENERGYPENALTY 500.0 /* Energy factor which is multiplied by distance squared from centre of grid, to penalize atoms outside grid */ #define NULL_EVDW ((Real *)NULL) #define NULL_ELEC ((Real *)NULL) #define NULL_EVDW_TOTAL ((Real *)NULL) #define NULL_ELEC_TOTAL ((Real *)NULL) #define NULL_IGNORE_INTERMOL ((int *)NULL) #define NULL_ENERGY_BREAKDOWN ((EnergyComponent *)NULL) /* also used in eintcal calls */ #include "constants.h" #include "structs.h" Real trilinterp( CONST_INT first_atom, CONST_INT last_atom, CONST_FLOAT tcoord[MAX_ATOMS][SPACE], // temporary coordinates CONST_FLOAT charge[MAX_ATOMS], // partial atomic charges CONST_FLOAT abs_charge[MAX_ATOMS], CONST_INT type[MAX_ATOMS], // atom type of each atom #include "map_declare.h" const GridMapSetInfo *const info, // info->lo[X],info->lo[Y],info->lo[Z], minimum coordinates in x,y,z const int ignore_inter[MAX_ATOMS], // array of booleans, says to ignore computation intermolecular energies per atom EnergyComponent peratomE[MAX_ATOMS], // output if not NULL - intermolecular energies EnergyComponent *p_totalE, // output if not NULL - total energy components /* not const */ EnergyComponent *energy_component // set if not NULL - breakdown by elec/vdW_Hb/desolv ); #endif src/autodock/trjtokens.h0000444000017400001520000000505311201134772013620 0ustar mpmgl/* $Id: trjtokens.h,v 1.3 2009/05/08 23:02:18 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /****************************************************************************** * Name: trjtokens.h * * Function: Defines tokens for parsing AUTODOCK trajectory files. * *Copyright (C) 2009 The Scripps Research Institute. All rights reserved. *----------------------------------------------------------------------------* * Author: Garrett Matthew Morris, The Scripps Research Institute * * Date: 02/28/1995 * *----------------------------------------------------------------------------* * Inputs: none * * Returns: nothing * * Globals: none * *----------------------------------------------------------------------------* * Modification Record * * Date Inits Comments * * 02/28/95 GMM This header added * ******************************************************************************/ #define TRJ_NULL 0 /* Trajectory-file token for '\n' or '\0'. */ #define TRJ_NTOR 1 /* Trajectory-file token for "ntorsions" */ #define TRJ_RUN 2 /* Trajectory-file token for "run". */ #define TRJ_CYCLE 3 /* Trajectory-file token for "cycle". */ #define TRJ_STATE 4 /* Trajectory-file token for "state". */ #define TRJ_TEMP 5 /* Trajectory-file token for "temp". */ src/autodock/typedefs.h0000555000017400001520000000625312037046154013432 0ustar mpmgl/* $Id: typedefs.h,v 1.12 2012/10/15 17:48:28 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _TYPEDEFS_H #define _TYPEDEFS_H /****************************************************************************** * Name: typedefs.h * * Function: Defines types used in Molecular Applications. * *Copyright (C) 2009 The Scripps Research Institute. All rights reserved. *----------------------------------------------------------------------------* * Author: Garrett Matthew Morris, The Scripps Research Institute * * Date: JAN/18/2003 * *----------------------------------------------------------------------------* * Inputs: none * * Returns: nothing * * Globals: none * *----------------------------------------------------------------------------* * Modification Record * * Date Inits Comments * * 01/18/03 GMM This header added * ******************************************************************************/ #ifdef USE_INT_AS_LONG typedef int FourByteLong; typedef unsigned int UnsignedFourByteLong; #define FBL_FMT "%d" #define UFBL_FMT "%u" #else typedef long FourByteLong; typedef unsigned long UnsignedFourByteLong; #define FBL_FMT "%ld" #define UFBL_FMT "%lu" #endif #ifdef USE_DOUBLE typedef double Real; # define FDFMT "%lf" #else typedef float Real; # define FDFMT "%f" #endif #define FDFMT2 FDFMT " " FDFMT #define FDFMT3 FDFMT " " FDFMT " " FDFMT // MP note: "const2" tests were "const Real", "const3" tests were "const Real&" // "const4" tests (early November 2010) were "const Real&" // MP note: this type is for scalar declarations only, use "const Real a[NN];" // for array definitions. #define ConstReal const Real& #define ConstDouble const double& typedef float MapType; //the grid map type can be changed independent of other 'Real's # define MAPFMT "%f" #ifdef USE_VELOCITY_ENGINE typedef union { vector float vec; float elements[4]; } Float4; #endif #endif /* EOF */ src/autodock/update_copyright0000777000017400001520000000134711210046506014731 0ustar mpmgl#! /bin/sh # $Id: update_copyright,v 1.1 2009/05/29 21:01:58 rhuey Exp $ # modifies an existing copyright line by updating text for i in "$@" do awk '/\(C\)/ { if(index($0, "fprint")) { print; next} startcom= substr($0,1,2)=="/*" endcom= 0!=index($0, "*/") endcomma= $0 ~ /, *$/ new= "Copyright (C) 2009 The Scripps Research Institute. All rights reserved." if(substr($0,1,2)!=" C") new=substr($0,1,2) new if(endcom) new=new " */" #print FILENAME #print $0 print new if(endcomma) { getline if($0!~" *All Rights Reserved. *")print } next } { print } ' $i > t && \cp t $i && \rm t echo $i done src/autodock/update_license_de-GNU0000777000017400001520000000216611403611670015446 0ustar mpmgl#! /bin/sh # $Id: update_license_de-GNU,v 1.1 2010/06/09 04:08:24 mp Exp $ # modifies existing license and warranty by updating source files in place # # de-GNU mode - # 1. replaces License block with a license placeholder, see below # License block begins with "This program is free software" # and ends with "Foundation, Inc...." # 2. removes code between lines "// GNU BEGIN" and "// GNU END" # Used in AutoDock: # banner.cc: printing of warranty and license, # setflags.cc: printing of version information. # Used in AutoGrid: # setflags.cpp: printing of version information. # # # for i in "$@" do awk 'BEGIN { count=0 placeholder = " License: email autodock@scripps.edu for information." } /^ *This program is free software/, /^ *Foundation, Inc/ { if(count==0) print placeholder count++ next } /^\/\/ GNU BEGIN/, /^\/\/ GNU END/ { next } { print count=0 } ' $i > t cmp -s $i t status=$? if [ $status = 1 ] ; then # different \cp t $i echo replaced $i else # same echo " kept (unchanged) $i" fi \rm t done src/autodock/usage.cc0000444000017400001520000000332211435600465013042 0ustar mpmgl/* $Id: usage.cc,v 1.6 2010/08/27 00:05:09 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful \ but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "usage.h" /*----------------------------------------------------------------------------*/ void usage( FILE *const file, const char *const programname ) /*----------------------------------------------------------------------------*/ { const char AutoDockHelp[] = \ "\t-p parameter_filename\n" \ "\t\t\t-l log_filename\n" \ "\t\t\t-k (Keep original residue numbers)\n" \ "\t\t\t-i (Ignore header-checking)\n" \ "\t\t\t-t (Parse the PDBQT file to check torsions, then stop.)\n" \ "\t\t\t-d (Increment debug level)\n" \ "\t\t\t-C (Print copyright notice)\n" \ "\t\t\t--version (Print autodock version)\n" \ "\t\t\t--help (Display this message)\n\n"; fprintf(file, "usage: %s %s\n", programname, AutoDockHelp); } /* EOF */ src/autodock/usage.h0000444000017400001520000000174711435600465012715 0ustar mpmgl/* $Id: usage.h,v 1.5 2010/08/27 00:05:09 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef USAGE #define USAGE void usage(FILE *const file, const char *const programname ); #endif src/autodock/version.h0000444000017400001520000000165011201134773013262 0ustar mpmgl/* $Id: version.h,v 1.5 2009/05/08 23:02:19 rhuey Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #define OUTPUT_XML_VERSION 0.1 src/autodock/warn_bad_file.cc0000444000017400001520000000305711435600465014517 0ustar mpmgl/* $Id: warn_bad_file.cc,v 1.7 2010/08/27 00:05:09 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include "warn_bad_file.h" extern char *programname; extern FILE *logFile; /*----------------------------------------------------------------------------*/ void warn_bad_file( const char *const filename, const char message[LINE_LEN] ) /*----------------------------------------------------------------------------*/ { char out[LINE_LEN]; sprintf( out, "%s: WARNING: possibly unsuitable/old version grid-map file %s\n", programname, filename ); print_2x( logFile, stderr, out ); sprintf( out, "%s: %s\n", programname, message ); print_2x( logFile, stderr, out ); } /* EOF */ src/autodock/warn_bad_file.h0000444000017400001520000000212211435600465014351 0ustar mpmgl/* $Id: warn_bad_file.h,v 1.5 2010/08/27 00:05:09 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef WARN_BAD_FILE #define WARN_BAD_FILE #include "constants.h" #include "print_2x.h" void warn_bad_file( const char *const filename, const char *const message ); #endif src/autodock/weedbonds.cc0000444000017400001520000003470111745612063013716 0ustar mpmgl/* $Id: weedbonds.cc,v 1.23 2012/04/24 20:59:31 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include "weedbonds.h" void weedbonds( const int natom, const char pdbaname[MAX_ATOMS][5], const int rigid_piece[MAX_ATOMS], const int ntor, const int tlist[MAX_TORS][MAX_ATOMS], /* not const */ int nbmatrix[MAX_ATOMS][MAX_ATOMS], /* not const */ int *const Addr_Nnb, /* not const */ NonbondParam *nonbondlist, /* not const */ int Nnb_array[3], const int true_ligand_atoms, const int type[MAX_ATOMS], const int debug, const int outlev, FILE *logFile) { int a11=0; int a12=0; int a21=0; int a22=0; int p11 = 0; int p12 = 0; int p21 = 0; int p22 = 0; int p = 0; int Nnb = 0; register int i = 0; register int j = 0; register int k = 0; char error_msg[LINE_LEN]; /*___________________________________________________________________________ | ENDBRANCH---TORS---BRANCH---R O O T---BRANCH---ENDBRANCH | | / \ | | BRANCH BRANCH--TORS---ENDBRANCH | | / \ | | ENDBRANCH ENDBRANCH | |____________________________________________________________________________| | Eliminate all rigidly bonded atoms: | | * those atoms which are at the ROOT; | | * atoms between TORS and BRANCH; | | * atoms between BRANCH and ENDBRANCH. | | This is necessary for internal energy calculations. | |____________________________________________________________________________| | Weed out bonds in rigid pieces, | |____________________________________________________________________________| */ for (j = 0; j < natom; j++) { for (i = 0; i < natom; i++) { // Is atom "i" in the same rigid piece as atom "j"? if (rigid_piece[i] == rigid_piece[j]) { // Set the entry for atoms "i" and "j" in the // nonbond matrix to 0 ; // // Later on, we will not calculate the interaction energy // between atoms "i" and "j" nbmatrix[j][i] = nbmatrix[i][j] = 0; } } // i } // j /* \ Weed out bonds across torsions, \______________________________________________________________ */ // Loop over all "ntor" torsions, "i" for (i=0; i0) { pr(logFile, "DEBUG: Inside weedbonds now; torsion i=%d, outlev is set to %d.\n\n", i, outlev); } #ifdef DEBUG pr( logFile, "__2__ i=%-2d: nbmatrix[tlist[%-2d][ATM2]=%-2d][tlist[%-2d][ATM1]=%-2d]=%d\n",i,i,tlist[i][ATM2],i,tlist[i][ATM1],nbmatrix[tlist[i][ATM2]][tlist[i][ATM1]]); #endif // DEBUG } // i /* \ Weed out bonds from atoms directly connected to rigid pieces, \_ we think these are 1-3 interactions mp+rh, 10-2008______________________ */ for (i=0; i MAX_NONBONDS) { prStr( error_msg, "too many non-bonded interactions (%d) in small molecule\n\t(increase MAX_NONBONDS from %d).", Nnb, MAX_NONBONDS ); stop( error_msg ); exit( EXIT_FAILURE ); } else { *Addr_Nnb = Nnb; } flushLog; } // weedbonds void print_nonbonds( const int natom, const char pdbaname[MAX_ATOMS][5], const int rigid_piece[MAX_ATOMS], const int ntor, const int tlist[MAX_TORS][MAX_ATOMS], /* not const */ int nbmatrix[MAX_ATOMS][MAX_ATOMS], const int Nnb, const NonbondParam *const nonbondlist, const int type[MAX_ATOMS], const int outlev, FILE *logFile) { register int i = 0; register int j = 0; register int k = 0; int i_atmnum = 0; int j_atmnum = 0; int Nnbonds[MAX_ATOMS]; static int OUTNUMATM = 10; int repflag = FALSE; int n_a = 0; // Set the number of nonbonds of each atom "i" to 0 for (i = 0; i < natom; i++) { Nnbonds[i] = 0; } if (outlev >= LOGLIGREAD) { // Print out the matrix of non-bonded interactions if (ntor > 0) { pr( logFile, "\n\nMatrix of Non-Bonded Interactions:\n" ); pr( logFile, "__________________________________\n\n" ); pr( logFile, "Key:\nX = non-bonded interaction\n" ); pr( logFile, "_ = 1,2 or 1,3 interaction\n\n" ); pr( logFile, "\nAtom: ID: " ); for (j = 0; j < natom; j++) fprintf( logFile, "%2d", (1+j) ); pr( logFile, "\n_____ ___ " ); for (j = 0; j < natom; j++) fprintf( logFile, "__" ); for (j = 0; j < natom; j++) { pr( logFile, "\n%4s %2d ", pdbaname[j], 1+j ); for (i = 0; i < natom; i++) { pr( logFile, "|%c", (nbmatrix[j][i])?'X':'_' ); } // i } // j pr( logFile, "\n\n" ); flushLog; } // endif } #ifdef DEBUG for (i = 0; i < Nnb; i++) { pr( logFile,"> nonbondlist[%2d][0,1] = %2d,%2d\n", i,nonbondlist[i].a1,nonbondlist[i].a2 ); } // i #endif // DEBUG for (i = 0; i < Nnb; i++) { i_atmnum = nonbondlist[i].a1; j_atmnum = nonbondlist[i].a2; #ifdef DEBUG pr( logFile, "* Assigning nbmatrix[%d][%d] to %d *\n", Nnbonds[i_atmnum], i_atmnum, j_atmnum ); #endif // DEBUG nbmatrix[Nnbonds[i_atmnum]][i_atmnum] = j_atmnum; /* NOTE: re-utilizes the nbmatrix array; \ nbmatrix is `corrupted' after this... \ \ Normally, nbmatrix contains 0s and 1s, but this \ assigns atom-numbers, which can be >1. */ #ifdef DEBUG pr( logFile, ">>--> i = %d, j_atmnum = %d, nbmatrix[ %d ][ %d ] = %d\n", i, j_atmnum, Nnbonds[i_atmnum],i_atmnum, nbmatrix[Nnbonds[i_atmnum]][i_atmnum] ); #endif // DEBUG ++Nnbonds[i_atmnum]; } // i #ifdef DEBUG if (ntor > 0) { pr( logFile, "\nCORRUPTED Matrix of Non-Bonded Interactions:\n" ); pr( logFile, "____________________________________________\n\n" ); pr( logFile, "\nAtom: ID: " ); for (j = 0; j < natom; j++) fprintf( logFile, "%2d", j ); pr( logFile, "\n_____ ___ " ); for (j = 0; j < natom; j++) fprintf( logFile, "__" ); for (i = 0; i < natom; i++) { pr( logFile, "\n%4s %2d ", pdbaname[i], i ); for (j = 0; j < natom; j++) { pr( logFile, "%2d", nbmatrix[j][i] ); } // j } // i pr( logFile, "\n\n" ); flushLog; } // endif #endif // DEBUG if (outlev >= LOGLIGREAD) { // Print out a list of internal non-bonded interactions if (ntor > 0) { pr( logFile, "\n\nList of Internal Non-Bonded Interactions:\n" ); pr( logFile, "_________________________________________\n\n" ); pr( logFile, "First Second Non-Bonded\n" ); pr( logFile, "Atom Atom(s)\n" ); pr( logFile, "_____ " ); } // endif for (i = 0; i < natom; i++) { if (Nnbonds[i] != 0) { for ( j = 0; j < OUTNUMATM; j++ ) { pr( logFile, "_____" ); } // j break; } // endif } // i if (ntor > 0) { pr( logFile, "_\n" ); } for (i = 0; i < natom; i++) { // loop over all atoms, "i" if (Nnbonds[i] != 0) { // this atom "i" has some nonbonds repflag = FALSE; // set the repeat(?) flag to FALSE. n_a = 0; // number of atoms output on this line so far. pr( logFile, "%4s: ", pdbaname[i] ); for ( j = 0; j < Nnbonds[i]; j++) { // loop over all nonbonds "j" for this atom ++n_a; if (n_a >= OUTNUMATM) { n_a = 0; pr( logFile, "\n " ); } pr( logFile, "%s", pdbaname[ nbmatrix[j][i] ] ); for ( k = 0; k < j; k++ ) { // loop over all "k" less than "j", the current nonbond if (nbmatrix[k][i] == nbmatrix[j][i]) { repflag = TRUE; break; } } // k if (repflag && (k != j)) { pr( logFile,"(ERROR! %d & %d)", j, k ); } pr( logFile, "%s", (j == (Nnbonds[i]-1))?".":", " ); } // j pr( logFile,"\n\n"); } // endif } // i } // outlev > -1 if( outlev >= LOGLIGREAD ){ pr( logFile, "\nInternal Non-bonded Interactions before,\t%d\n", (natom+1)*natom/2); pr( logFile, " and after weeding =\t%d\n\n", Nnb); flushLog; } } // EOF src/autodock/weedbonds.h0000444000017400001520000000421311737173724013562 0ustar mpmgl/* $Id: weedbonds.h,v 1.13 2012/04/05 01:39:32 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef WEEDBONDS #define WEEDBONDS #include "constants.h" #include "stop.h" #include "structs.h" void weedbonds( const int natom, const char pdbaname[MAX_ATOMS][5], const int piece[MAX_ATOMS], const int ntor, const int tlist[MAX_TORS+1][MAX_ATOMS], /* not const */ int nbmatrix_binary[MAX_ATOMS][MAX_ATOMS], /* not const */ int *P_Nnb, /* not const */ NonbondParam *const nonbondlist, /* not const */ int Nnb_array[3], const int true_ligand_atoms, const int type[MAX_ATOMS], const int debug, const int outlev, FILE *logFile); #endif #ifndef PRINT_NONBONDS #define PRINT_NONBONDS #include "constants.h" #include "stop.h" #include "structs.h" void print_nonbonds( const int natom, const char pdbaname[MAX_ATOMS][5], const int piece[MAX_ATOMS], const int ntor, const int tlist[MAX_TORS][MAX_ATOMS], /* not const */ int nbmatrix[MAX_ATOMS][MAX_ATOMS], const int Nnb, const NonbondParam *nonbondlist, const int type[MAX_ATOMS], const int outlev, FILE *logFile); #endif src/autodock/writePDBQT.cc0000444000017400001520000004151712013555435013672 0ustar mpmgl/* $Id: writePDBQT.cc,v 1.41 2012/08/18 00:00:29 mp Exp $ AutoDock Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoDock is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "assert.h" #include "writePDBQT.h" #include "parse_PDBQT_line.h" #include "calculateEnergies.h" extern int keepresnum; extern int write_stateFile; extern FILE *stateFile; void writePDBQT(const int irun, const FourByteLong seed[2], const char *const smFileName, const char *const dpfFN, const Real sml_center[SPACE], /* not const */ State state, const int ntor, /* not const */ Real *const Ptr_eintra, /* not const */ Real *const Ptr_einter, const int natom, const char atomstuff[MAX_ATOMS][MAX_CHARS], /* not const */ Real crd[MAX_ATOMS][SPACE], EnergyComponent peratomE[MAX_ATOMS], const Real charge[MAX_ATOMS], const Real abs_charge[MAX_ATOMS], const Real qsp_abs_charge[MAX_ATOMS], const int ligand_is_inhibitor, const Real torsFreeEnergy, const Real vt[MAX_TORS][SPACE], const int tlist[MAX_TORS][MAX_ATOMS], const Real crdpdb[MAX_ATOMS][SPACE], const NonbondParam *const nonbondlist, const EnergyTables *const ptr_ad_energy_tables, const int type[MAX_ATOMS], // aka 'map_index' in 'ParameterEntry' structures const int Nnb, int Nnb_array[3], GroupEnergy *group_energy, const int true_ligand_atoms, const Boole B_calcIntElec, #include "map_declare.h" const int ignore_inter[MAX_ATOMS], const Boole B_include_1_4_interactions, const Real scale_1_4, const ParameterEntry parameterArray[MAX_ATOM_TYPES], const Real unbound_internal_FE, const GridMapSetInfo *const info, const int state_type, // 0 means the state is unbound, 1 means the state is docked const char PDBQT_record[MAX_RECORDS][LINE_LEN], const Boole B_use_non_bond_cutoff, const Boole B_have_flexible_residues, const Unbound_Model ad4_unbound_model, const int outlev, FILE *logFile ) { int i = 0; EnergyBreakdown eb; EnergyComponent totalE; Real MaxValue = 99.99L; Real MinValue = -99.99L; Real e_inter_moving_fixed = 0.0L; // (1) // trilinterp( 0, true_ligand_atoms, ...) Real e_intra_moving_fixed_rec = 0.0L; // (2) // trilinterp( true_ligand_atoms, natom, ...) Real e_intra_moving_moving_lig = 0.0L; // (3) // eintcal( 0, nb_array[0], ...) // group_energy[INTRA_LIGAND] Real e_inter_moving_moving = 0.0L; // (4) // eintcal( nb_array[0], nb_array[1], ...) // group_energy[INTER] Real e_intra_moving_moving_rec = 0.0L; // (5) // eintcal( nb_array[1], nb_array[2], ...) // group_energy[INTRA_RECEPTOR] Real e_inter = 0.0; // total intermolecular energy = (1) + (4) Real e_intra_lig = 0.0; // ligand intramolecular energy = (3) Real e_intra_rec = 0.0; // receptor intramolecular energy = (2) + (5) e_inter = e_inter_moving_fixed + e_inter_moving_moving; // total intermolecular energy = (1) + (4) e_intra_lig = e_intra_moving_moving_lig; // ligand intramolecular energy = (3) e_intra_rec = e_intra_moving_fixed_rec + e_intra_moving_moving_rec; // receptor intramolecular energy = (2) + (5) char state_type_string[MAX_CHARS]; char state_type_prefix_string[MAX_CHARS]; char state_type_prefix_USER_string[MAX_CHARS]; Real this_emap = 0.; // includes desolv Real this_elec = 0.; // Initialise various character strings if (state_type == 0) { strcpy(state_type_string, "UNBOUND"); strcpy(state_type_prefix_string, "UNBOUND: "); strcpy(state_type_prefix_USER_string, "UNBOUND: USER "); } else if (state_type == 1) { strcpy(state_type_string, "DOCKED"); strcpy(state_type_prefix_string, "DOCKED: "); strcpy(state_type_prefix_USER_string, "DOCKED: USER "); } // Write out the state variables // pass original center to printState - could be improved - MP 2010-05 state.Center.x = sml_center[X]; state.Center.y = sml_center[Y]; state.Center.z = sml_center[Z]; pr(logFile, "Detailed state: "); printState(logFile, state, 6); // detailed, include center, ntor, no newline pr(logFile, "\n"); // "outlev" is the level of detail: >2 is high, 0 is low if (outlev >= LOGRUNVV) { pr(logFile, "QState:\t"); printState(logFile, state, 5); // short format, as quaternion pr(logFile, "\n"); } if (outlev >= LOGFORADT) { // MP I believe ADT write_models_from_states.py expects this line 2012-05 pr(logFile, "State:\t"); // various possibly longer formats, as axis-angle printState(logFile, state, outlev); pr(logFile, "\n"); } pr(logFile, "\n"); // separator before DOCKED: ... lines // Convert state variables to x, y, z-coordinates cnv_state_to_coords( state, vt, tlist, ntor, crdpdb, crd, natom, true_ligand_atoms, outlev, logFile); // Calculate the energy breakdown eb = calculateBindingEnergies( natom, ntor, unbound_internal_FE, torsFreeEnergy, B_have_flexible_residues, crd, charge, abs_charge, type, map, info, ignore_inter, peratomE, &totalE, nonbondlist, ptr_ad_energy_tables, Nnb, Nnb_array, group_energy, true_ligand_atoms, B_calcIntElec, B_include_1_4_interactions, scale_1_4, qsp_abs_charge, B_use_non_bond_cutoff, ad4_unbound_model, outlev, logFile); // Set the total intramolecular energy (sum of intramolecular energies of ligand and of protein) if (ntor > 0) { // Add the intramolecular energy of the receptor, for the (moving, fixed) atom pairs // (2) *Ptr_eintra = group_energy->intra_moving_moving_lig.total + group_energy->intra_moving_moving_rec.total + eb.e_intra_moving_fixed_rec; } else { *Ptr_eintra = 0.0; } // Set the total intermolecular energy if (state_type == 1) { // DOCKED // Set *Ptr_einter, the intermolecular energy, only for DOCKED states, not for UNBOUND states *Ptr_einter = eb.e_inter; } else { // UNBOUND // "intermolecular" energy is meaningless for unbound state, so set this to zero static EnergyComponent zeroEC; *Ptr_einter = 0.0; eb.e_inter = 0.0; totalE = zeroEC; eb.e_inter_moving_fixed = 0.0; eb.e_inter_moving_moving = 0.0; } if (outlev >= LOGFORADT ) { AxisAngle aa = QuatToAxisAngle( state.Q ); // output of coordinates pr( logFile, "%s: MODEL %4d\n", state_type_string, irun+1 ); pr( logFile, "%s: USER Run = %d\n", state_type_string, irun+1 ); pr( logFile, "%s: USER DPF = %s\n", state_type_string, dpfFN ); pr( logFile, "%s: USER \n", state_type_string ); // see also main.cc and analysis.cc for similar code: printEnergies( &eb, state_type_prefix_USER_string, ligand_is_inhibitor, totalE.vdW_Hb+totalE.desolv, totalE.elec, B_have_flexible_residues, // next two terms are meaningful only if have flexible residues... group_energy->inter_moving_moving.vdW_Hb + group_energy->inter_moving_moving.desolv, group_energy->inter_moving_moving.elec, ad4_unbound_model); // Write part of the "XML" state file if (write_stateFile) { pr(stateFile, "\n"); pr(stateFile, "\t\n", irun + 1); pr(stateFile, "\t\t%ld %ld\n", seed[0], seed[1]); pr(stateFile, "\t\t%s\n", dpfFN); printStateEnergies( &eb, state_type_prefix_USER_string, ligand_is_inhibitor ); } // End write state file (void) fprintf(logFile, "%s: USER NEWDPF move %s\n", state_type_string, smFileName); (void) fprintf(logFile, "%s: USER NEWDPF about %f %f %f\n", state_type_string, sml_center[X], sml_center[Y], sml_center[Z]); (void) fprintf(logFile, "%s: USER NEWDPF tran0 %f %f %f\n", state_type_string, state.T.x, state.T.y, state.T.z); (void) fprintf(logFile, "%s: USER NEWDPF quaternion0 %f %f %f %f\n", state_type_string, state.Q.x, state.Q.y, state.Q.z, state.Q.w); (void) fprintf(logFile, "%s: USER NEWDPF axisangle0 %f %f %f %f\n", state_type_string, aa.nx, aa.ny, aa.nz, RadiansToDegrees(WrpRad(ModRad(aa.ang)))); // note quat0 is deprecated, same as axis-angle (void) fprintf(logFile, "%s: USER NEWDPF quat0 %f %f %f %f\n", state_type_string, aa.nx, aa.ny, aa.nz, RadiansToDegrees(WrpRad(ModRad(aa.ang)))); if (ntor > 0) { // ndihe is deprecated; uses the number of torsions in the PDBQT's torsion tree // (void) fprintf(logFile, "%s: USER NEWDPF ndihe %d\n", state_type_string, ntor); (void) fprintf(logFile, "%s: USER NEWDPF dihe0 ", state_type_string); for (i = 0; i < ntor; i++) { (void) fprintf(logFile, "%.2f ", RadiansToDegrees(WrpRad(ModRad(state.tor[i])))); } (void) fprintf(logFile, "\n"); } // Write remaining part of the "XML" state file if (write_stateFile) { pr(stateFile, "\t\t%s\n", smFileName); pr(stateFile, "\t\t%f %f %f\n", sml_center[X], sml_center[Y], sml_center[Z]); pr(stateFile, "\t\t%f %f %f\n", state.T.x, state.T.y, state.T.z); pr(stateFile, "\t\t%f %f %f %f\n", state.Q.x, state.Q.y, state.Q.z, state.Q.w); // quat0 is deprecated, same as axisangle0 pr(stateFile, "\t\t%f %f %f %f\n", aa.nx, aa.ny, aa.nz, RadiansToDegrees(WrpRad(ModRad(aa.ang)))); pr(stateFile, "\t\t%f %f %f %f\n", aa.nx, aa.ny, aa.nz, RadiansToDegrees(WrpRad(ModRad(aa.ang)))); if (ntor > 0) { pr(stateFile, "\t\t%d\n", ntor); pr(stateFile, "\t\t"); for (i = 0; i < ntor; i++) { (void) fprintf(stateFile, "%.2f ", RadiansToDegrees(WrpRad(ModRad(state.tor[i])))); } (void) fprintf(stateFile, "\n"); pr(stateFile, "\n"); } pr(stateFile, "\t\n"); } // End write state file (void) fprintf(logFile, "%s: USER keepresnum = %d \n", state_type_string, keepresnum); (void) fprintf(logFile, "%s: USER \n", state_type_string); // Count the number of non-NULL records in the PDBQT file int nrecord = 0; int r = 0; for (r = 0; PDBQT_record[r][0] != '\0'; r++) { } nrecord = r; int keyword_id = -1; int print_header = FALSE; // Zero the atom counter, i = 0; for (r = 0; r < nrecord; r++) { // If this record is neither an ATOM nor a HETATM then print it, // else print the new coordinates of this atom. keyword_id = parse_PDBQT_line(PDBQT_record[r]); if (keyword_id == PDBQ_ROOT) { // Print the header just before we print out the ROOT record print_header = TRUE; } if ((keyword_id == PDBQ_ATOM) || (keyword_id == PDBQ_HETATM)) { assert(i >= 0 && i < natom); // If the state_type is unbound, then ignore the per-atom intermolecular // emap and elec values; set these to 0. if (state_type == 1) { // DOCKED this_emap = (peratomE[i].vdW_Hb+peratomE[i].desolv >= 0.) ? min(peratomE[i].vdW_Hb+peratomE[i].desolv, MaxValue) : max(peratomE[i].vdW_Hb+peratomE[i].desolv, MinValue); this_elec = (peratomE[i].elec >= 0.) ? min(peratomE[i].elec, MaxValue) : max(peratomE[i].elec, MinValue); } else { // UNBOUND this_emap = 0.; this_elec = 0.; } if (keepresnum > 0) { // Retain the original Residue Numbering (held in atomstuff) print_PDBQT_atom_resstr(logFile, state_type_prefix_string, i , atomstuff[i], crd, //i incremented in print_PDBQT_atom_resstr this_emap, this_elec, charge[i], parameterArray[type[i]].autogrid_type, "\n" ); } else { // Change the residue number to the run number print_PDBQT_atom_resnum(logFile, state_type_prefix_string, i , atomstuff[i], irun+1, crd, //i incremented in print_PDBQT_atom_resnum this_emap, this_elec, charge[i], parameterArray[type[i]].autogrid_type, "\n" ); } // Increment the atom counter i++; } else { if (print_header) { (void) fprintf(logFile, "%s: USER x y z vdW Elec q Type\n", state_type_string); (void) fprintf(logFile, "%s: USER _______ _______ _______ _____ _____ ______ ____\n", state_type_string); // Make sure we only print the header once print_header = FALSE; } (void) fprintf(logFile, "%s%s", state_type_prefix_string, PDBQT_record[r]); } } // r (void) fprintf(logFile, "%s: TER\n", state_type_string); (void) fprintf(logFile, "%s: ENDMDL\n", state_type_string); //(void) fprintf(logFile, UnderLine); } // outlev >= LOGMIN (void) fflush(logFile); } // writePDBQT() void print_PDBQT( FILE *const logFile, const char *const prefix, const int true_ligand_atoms, // not necessarily const char atomstuff[MAX_ATOMS][MAX_CHARS], const Real crd[MAX_ATOMS][SPACE], const Real charge[MAX_ATOMS], const ParameterEntry parameterArray[MAX_ATOM_TYPES], const int type[MAX_ATOMS], const char *const suffix) { // Print out the coordinates for (int i=0; iNH to accept a hydrogen bond. To avoid this, such nitrogens should be treated as 12-6 non- hydrogen bonders: used ‘n’ as the atom type code instead of ‘N’. This would mean, of course, an extra grid map. If you use polar and non-polar hydrogens, for example, with atom type codes of ‘H’ and ‘h’, you must edit the atom names in the PDBQ files by hand. This would apply to different flavours of nitrogen, ‘N’ for polar and ‘n’ for non-polar; or carbon, ‘C’ for aliphatic carbons and ‘A’ for aromatic carbons. Electrostatic Potential Grid Maps In addition to the atomic affinity grid maps, AutoDock requires an electrostatic potential grid map. Polar hydrogens must be added, if hydrogen-bonds are being modeled explicitly. Partial atomic charges must be assigned to the macromolecule. The electrostatic grid can be generated by AutoGrid, or by other programs such as MEAD or DELPHI, which solve the linearized Poisson-Boltzmann equation. AutoGrid calculates Coulombic interactions between the macromolecule and a probe of charge e, +1.60219x10-19 C; there is no distance cutoff used for electrostatic interactions. A sigmoidal distance-dependent dielectric function is used to model solvent screening, based on the work of Mehler and Solmajer, where: B = e0 - A; e0 = the dielectric constant of bulk water at 25°C = 78.4; A = -8.5525, l = 0.003627 and k = 7.7839 are parameters. Charges must be stored in PDBQ format in order for AutoGrid to read them. PDBQ is an augmented form of the standard PDB format, in which an extra column is used to store the partial atomic charges (hence the “Q” in “PDBQ”). Columns 71-76 of the PDB file hold the partial atomic charge (the older form of PDBQ contains charges in columns 55-61). Charges can be assigned using a molecular modeling program. Unix shell scripts are provided to convert from Insight95 “.car” files (“cartopdbq”) and SYBYL “.mol2” files (“mol2topdbq”). See also “q.amber” and “q.kollua”, in the appendices. Methodology Getting Started... This section describes very quickly the method for setting up a docking using the AutoDock programs. You should find all these utilities under the “share” and “bin” directories. Before you start, add these two lines to your .cshrc: “setenv AUTODOCK_UTI /path/to/the/directory/ share” and “set path=($path $AUTODOCK_UTI)”. Make sure you “source .cshrc” also. The macromolecule first needs polar hydrogens to be added and then partial atomic charges to be assigned. This can be done efficiently in SYBYL, e.g., using the “Biopolymer” menu, adding “Essential_Only” hydrogens and assigning “KOLLUA” partial charges to the protein. Create the PDBQS file for the macromolecule. Save the protein in “mol2” format, and then convert into PDBQS format using “mol2topdbqs”. This also assigns atomic solvation parameters and creates “macro.pdbqs”: % mol2topdbqs macro.mol2 If you already have a PDBQ-formatted version of your macromolecule, say “macro.pdbq”, you must assign the atomic solvation parameters to it. The “addsol” program will input “macro.pdbq” and output a PDBQS file, “macro.pdbqs”: % addsol macro.pdbq macro.pdbqs Create the ligand PDBQ file using “deftors”, to define any torsions that you want to be explored during the docking. (Label the ligand with “Atom ID” or atom serial numbers in a molecular viewer. This will help in assigning the atoms): % deftors lig.mol2 Create the GPF (grid parameter file) and the DPF (docking parameter file). % mkgpf3 lig.pdbq macro.pdbqs % mkdpf3 lig.pdbq macro.pdbqs These create files with names derived from the ligand and macromolecule files, namely “macro.gpf” and “lig.macro.dpf”. Edit the GPF and then use AutoGrid to calculate the grid maps. % autogrid3 -p macro.gpf -l macro.glg & Edit the DPF and then perform the dockings using AutoDock. % autodock3 -p lig.macro.dpf -l lig.macro.dlg & To view docking results in a molecular modelling program, use “get-docked”, to create a PDB formatted file. It will be called “lig.macro.dlg.pdb” and will contain all the docked conformations output by AutoDock in the “lig.macro.dlg” file. % get-docked lig.macro.dlg Or to view in AVS, use “mkdlgfld”,”mkatmtypfld” and “mkbndfld”. You don’t need to do this step. But if you are interested, you can calculate the energy of a given ligand conformation in the crystal structure you used to calculate the maps: % autodock3 -p lig.macro.dpf -l lig.macro.epdb.log -c < lig.macro.epdb.com where the AutoDock command file “lig.macro.epdb.com” contains the two commands, “epdb lig.pdbq” and “stop” on separate lines. There are several Unix shell scripts and “awk” programs to help set up default parameter files for AutoGrid and AutoDock. They are described in more detail in the Appendix. The user must check their input “gpf” and “dpf” files, to ensure the defaults look reasonable. The user can adjust the default parameters using a text editor like “vi” or “emacs”. These parameters are described in the sections “AutoGrid Parameter File Format” and “AutoDock Parameter File Format”, in the appendices. Setting Up AutoGrid and AutoDock Jobs Let us suppose that the user wishes to test AutoDock by trying to reproduce an x-ray crystallographic structure of a ligand-enzyme complex taken from the Brookhaven Protein Data Bank. The first step is to split the desired PDB file into two separate PDB files, one containing all the heavy atoms of the enzyme, the other containing those of the ligand. Both files should retain the exten sion ‘.pdb’. Note: Care should be taken when the PDB file contains disordered residues, where alternate location indicators (column 17) have been assigned. For each such atom, the user must select only one of the possible alternate locations (preferably that with the highest occupancy value). We will discuss in the next sections, the steps needed to prepare the parameter files for AutoGrid and AutoDock. If desired, the user may specify rotatable bonds in the ligand (receptor flexibility is not allowed). To help this definition, there is a program called AutoTors. This utility interactively queries the user about the rigid portion of the molecule (the “root”) and rotatable torsions (the “branches” and “torsions”). Then it outputs the ligand in PDBQ format for AutoDock. It can even process partial charges on the hydrogens to create a polar-hydrogen only version of the ligand. This will be discussed in greater detail below. Preparing the Ligand Initially you must add hydrogens to all atoms in the ligand, ensuring their valences are completed. This can be done using a molecular modeling package. Make sure that the atom types are correct before adding hydrogens. You may want to specify the pH, depending on whether charged or neutral carboxylates and amides are desired. Next, assign partial atomic charges to the molecule. AMPAC or MOPAC can be used to generate partial atomic charges for the ligand. These charges must be written out in PDBQ format, which has the same columns as a Brookhaven PDB format, but with an added column of partial atomic charges (see ‘cartopdbq’ and ‘mol2topdbq’ in Appendix I). Ligand Flexibility and Constraints To allow flexibility in the ligand, it is necessary to assign the rotatable bonds. It is a good idea to have handy a plot of the ligand, labelled by atom name, and a second labelled by atom serial number (atom ID). AutoDock can handle up to MAX_TORS rotatable bonds: this parameter is defined in “autodock.h”, and is ordinarily set to 32. If this value is changed, AutoDock must be recompiled. Torsions are defined in the PDBQ file using the following tokens or keywords: ROOT / ENDROOT BRANCH / ENDBRANCH TORSION / ENDTORSION These keywords use the metaphor of a tree. See the diagram below for an example. The “root” is defined as the fixed portion of the ligand, from which rotatable ‘branches’ sprout. Branches within branches are possible, and torsions are a special case of branches, where the two atoms at either end of the rotatable bond have only two nearest neighbors (unlike branches which can have three or more). Nested rotatable bonds are rotated in order from the “leaves” to the “root”. The PDBQ keywords must be carefully placed, and the order of the ATOM or HETATM records may need to be changed in order to fit into the correct branches. The PDBQ keywords can be abbreviated to no less than the first 4 letters. To assist the user in placing these keywords correctly, and in re-ordering the ATOM or HETATM records in the ligand PDBQ file, it is best to use the interactive program AutoTors (see below). Note: AutoTors, AutoGrid and AutoDock do not recognize PDB “CONECT” records, neither do they output them. “CONSTRAIN” defines a single, optional distance constraint, between two flexible parts of the ligand. It is not normally used in docking. This retains only those conformations where this distance is within a certain range of values. In docking, a conformation which violates this constraint is instantly rejected; it does not increment the rejections-counter in simulated annealing, its energy is not evaluated, nor is the steps-counter incremented. This PDBQ keyword has the following syntax: CONSTRAIN atom1 atom2 lower upper The first two parameters are the atom serial numbers of the two atoms to be constrained, and the last two are the lower and upper bounds for this distance, in Angstroms. This can be particularly useful when docking say two proteins: a loop from one protein can be cut out and the ends constrained to have roughly the same value as in the original protein. The next sections describe the input files needed for AutoTors, and how to run it. Using AutoTors to Define Torsions in the Ligand This section describes input and output files used and generated by AutoTors. Input consists of one or two files, depending on whether the ligand is in our “AutoDock-standard” PDBQ-format, or in Sybyl’s mol2-format. PDBQ-format is the default; mol2-format is allowed with the “-m” flag (see below). Ligand is in PDBQ-format: When the ligand is in PDBQ format, AutoTors also needs a “bnd” or bond file, which describes the connectivity of the atoms in the ligand. In this example, the bond file is “oligo.bnd”, and “oligo.pdbq” is the input PDBQ file; “oligo.out.pdbq” is created and contains all the ROOT, BRANCH and TORS keywords needed to define the torsions selected by the user. % autotors oligo.bnd oligo.pdbq oligo.out.pdbq The “.bnd” file, contains information about the covalent bonds in the ligand. The bonds are described by the serial numbers of the atoms in the input PDBQ file, with one line per bond. For example, if C10 is the atom appearing on the first “ATOM” line in the PDBQ file, and it is bonded to N18 which appears on the 17th line in the PDBQ file, this information appears as a discrete line in the “.bnd” file as: “1 17”. The output of “pdbtoatm” is an “atm” file, which can be converted to a “bnd” file, using “atmtobnd”. For example, to generate a “bnd” file, use something like this command: % pdbtoatm vitc.pdbq | atmtobnd > vitc.bnd Ligand is in Mol2-format: When the ligand is in SYBYL-mol2 format, no “bnd” bond file is required, in addition to -m flag. This is because the mol2 file contains both atom coordinates and bonding information. So, for example the following command would read in the “lead.mol2” file and after interactively requesting which torsions to rotate, AutoTors would write out “lead.out.pdbq”: % autotors -m lead.mol2 lead.out.pdbq AutoTors Output: The output filename is defined by the last AutoTors command-line argument. Output consists of PDBQ-formatted lines, rearranged as required by AutoDock, according to the user’s specification of the fixed ROOT portion of the molecule, and the allowed rotatable bonds in the rest of the mol ecule. AutoTors inserts the ROOT, ENDROOT, BRANCH, ENDBRANCH, TORS, and ENDTORS lines in the necessary places. AutoTors Flags: -m This flag is used when the input file is in Tripos ’mol2’ format (produced by SYBYL). When it is entered on the command line, the program uses only 1 file for both kinds of input (the bond data input file and the pdbq data input file) and uses the second file specified for output. [If the user runs the program with the -m flag AND three file parameters on the command line, the first file will be opened for reading the input needed by the program, the second opened for writing and the third ignored. This means any contents in the second file will get over-written and lost.] -h This flag causes the program to detect non-polar hydrogens, that is hydrogen atoms bonded to carbon atoms, to merge the charge of each with the charge of the carbon to which it is bonded and to delete the line of output data pertaining to that hydrogen. At the end of the program, a count of the number of non-polar hydrogens which have been merged in this fashion is written to the screen. -o This flag is used only in conjunction with the -h flag when the pdbq data is in the older pdbq format. It causes the program to obtain charge data from column 55 instead of column 70. (Its use along with the -m flag is an error but this is disregarded.) -a This flag instructs AutoTors to disallow torsion rotations in amide and peptide bonds, (C=O)- -(NH). -b This flag is useful for peptides. It disallows rotations in backbone torsions, including phi, psi and omega (peptide) torsions. -c This will add atom connectivity to the ATOM records in the output pdbq file. -e This instructs AutoTors to use the atom types given in the mol2file. This can only be used with the ’-m’ mol2-format flag. -r This sets the ROOT to be the non-hydrogen atom closest to the center of the molecule. -M This instructs AutoTors to use the ROTATABLE_BOND and ANCHOR information in a Tripos SYBYL mol2 formatted file, to define the ROOT and active torsions. -A -A + This flag causes the program to check rings for aromaticity. If all the ring atoms are ’co-planar’ enough, the program replaces ’C’ by ’A’ for all carbons in the ring. This distinction is necessary in the AutoDock 3.0 Force Field computations. By default, the test for planarity is whether the angle between two adjacent atoms’ normal vectors is less than or equal to 7.5 degrees. The user can specify what cut-off to use (and thus override the default of 7.5 degrees) by typing in a different angle after the -A flag. The angle should be given in degrees. Note: this number must be preceeded by a plus sign, ’+’. For example: % autotors -A +6.2 myfile.bnd myfile.pdbq myfile.out would cause autotors to use 6.2 degrees for this aromaticity cut-off angle between adjacent atoms. This depends on how ’warped’ the ring is: some crystal structures can have aromatic rings that are quite distorted from planarity. The -m, -h and -a flag may appear in any order. The -o flag must be given after the -h flag. Placement of these flags should follow these two examples. Square brackets denote optional flags: % autotors [-h][-o][-a][-c] pept.bnd pept.pdbq pept.out.pdbq For SYBYL-mol2 input, e.g.: % autotors -m [-h][-o][-a][-c] drug.mol2 drug.out.pdbq Running AutoTors MAX_TORS: AutoDock is set up to allow a maximum number of torsions. If AutoTors detects more torsions than are permitted, a warning to that effect is given and it is up to the user to reduce the number of torsions, either by deleting or selecting the appropriate number of torsions. MAX_TORS is defined in the file “autodock.h”; if this definition is changed, the autodock- executable must be re-made, using the appropriate Makefile. There are four stages in running AutoTors: Input Stage (a) Data about bonds in the molecule are used to construct a tree -like structure. Each line of bond data consists of two integers corresponding to the line numbers (in the pdbq file) of the atoms involved. These integers are used as the ’id’s of the atoms in the molecule. Once the new ids are read in, the pre-existing TREE is searched for ATOM_NODEs with either of these ids. If only one such node is found, an ATOM_NODE is created for the other id and linked to the already-entered node in the appropriate way. If the id of the pre-existing node was the first of the two integers on the line of bond data, one of the node’s next links is set to the new node and one of the new node’s prev links is set to the pre-existing node. In the other case, the opposite linking pattern is set. If neither id can be found in the member ids of ATOM_NODEs in the TREE, two new ATOM_NODEs are created, linked together in the appropriate way and held in a temporary data structure for later linking into the ’TREE’ in phase b. If both of the ids are already in the TREE, the two nodes with these ids are linked as appropriate. Moreover, this case signals the detection of a cycle and the existing TREE is processed to detect the members of this cycle and to store resulting information about the new cycle. The members of new cycle i are stored in two dimensional global array cycle[i]. The number of members of cycle i is stored in cycle_size[i]. (b) After all the bond data is entered, the program attempts to attach any pairs which had not been linked to pre-existing atoms. To do this, it searchs through the TREE AT MOST once for each id in input data, attempting to add each unattached pair to the TREE. If any unattached pair remains after this process, the input data is flawed and the program exits early with an error message to that effect. Root Specification Stage After all the nodes are created and connected, in whatever order and direction the bond data specifies, the user interacts with the program to select the portion of the molecule to be considered the ’ROOT.’ This is the section of the molecule which will remain rigid and NOT undergo any torsions. This phase has two parts: (a) Cycles detected are listed on the screen. The user either selects one of these cycles to be the root (by entering the appropriate number) OR selects none of them as the root (by entering ’0’). (b) The user can modify the list of root atoms at this point by adding atoms to the rootlist (by entering the atom ’id.’). The user leaves this phase by entering ’q’ (to quit). If no root atoms are specified, a message to this effect is written to the screen and the program will exit at this point. Torsions Detection and Selection Stage Once at least one root atom has been designated, the program next processes the TREE, changing the direction of the links in the TREE as appropriate (so that all links previous to the root are previous and all nexts are nexts), and accumulating a list of possible torsions which the user edits interactively. (a) The TREE is traversed in a depth-first order traversal at this point detecting possible torsions. Torsions cannot occur between root atoms NOR between atoms in a cycle. Moreover, torsions are not permitted between atoms and their ’leaves’ (attached atoms which have no other connection). In the case of the user-specified ’-a’ flag, amide bond torsions are not permitted. During this traversal, a linked list of possible torsions is built. (b) The user is given the list of the torsions detected in the molecule and has an opportunity to modify this list. Torsions can be deleted OR selected at this point.(Depending on whether only a few are to be deleted or if only a few are to be selected). The user leaves this phase by entering ’q’ (for quit). Root Expansion and Output Stage The rest of program follows at this point with no further input from the user. The TREE is traversed again and the rootlist is expanded to include any atoms which are between the existing root section and ’BRANCH’es as defined by active torsions. Next, the TREE is traversed and new_id numbers are assigned sequentially to the atoms in the TREE, starting with the root. Finally, a last traversal through the TREE is made and output is written to the file specified by the user on the command line. ’REMARK’ lines are written first describing each possible torsion and its status at the end of the program. Next, the expanded list of root atoms is output preceeded by a’ROOT’ line and followed by an ’ENDROOT’ line. Last, the rest of atoms in the molecule are output with appropriate ’BRANCH’, ’TORS’, ’ENDBRANCH’ and ’ENDTORS’ lines inserted as dictated by active torsions. Adding Polar Hydrogens to the Macromolecule When modeling hydrogen bonds explicitly, it is necessary to add polar hydrogens to the macromolecule. Then the appropriate partial atomic charges must be assigned. This can be achieved by the user’s preferred method, e.g. using InsightII, Quanta, Sybyl, AMBER or CHARMm. Alternatively, one of the shell scripts described in the Appendix can be used. The charged macromolecule must be converted to PDBQS format so that AutoGrid can read it. Note that most modeling systems add polar hydrogens in a default orientation, typically assuming each new torsion angle is 0° or 180°. Without some form of refinement, this can lead to spurious locations for hydrogen-bonds. One option is to relax the hydrogens and perform a molecular mechanics minimization on the structure. Another is to use a program like “pol_h” which takes as input the default-added polar hydrogen structure, samples favorable locations for each movable proton, and selects the best position for each. This “intelligent” placement of movable polar hydrogens can be particularly important for tyrosines, serines and threonines. Running AutoGrid AutoGrid requires an input grid parameter file, which usually has the extension “.gpf”. The command is issued as follows: % autogrid3 -p macro.gpf -l macro.glg & where ‘-p macro.gpf’ specifies the grid parameter file, and ‘-l macro.glg’ the log file output during the grid calculation. The ‘&’ ensures that the this job will be run in the background. This whole line can be prefixed with the ‘nice’ command to ensure other processes are not unduly affected. The log file will inform the user of the maximum and minimum energies found during the grid calculations. AutoGrid writes out the grid maps in ASCII form, for readability and portability; AutoDock expects ASCII format grid maps. For a description of the format of the grid map files, see the appendices. Check the minimum and maximum energies in each grid map: these are reported at the end of the AutoGrid log file (here, it is “macro.glg”). Minimum van der Waals’ energies and hydrogen bonding energies are typically -10 to -1 kcal/mol, while maximum van der Waals’ energies are around +105 kcal/mol. Electrostatic potentials tend to range from around -103 to +103 kcal/mol: if these are both 0, this is a fairly clear indication that there are no partial charges on the macromolecule. As well as the grid maps, AutoGrid creates two AVS-readable files, with the extensions ‘.fld’, and ‘.xyz’. The former is a field file summarizing the grid maps, and the latter describes the spatial extent of the grids in Cartesian space. (To read the grid maps into AVS, use a “read field” module.) The ‘-o’ flag can be used on the AutoGrid command line to signify that the ‘.pdbq’ file specified in the grid parameter file is in ‘old’ PDBQ format (charges are stored in columns 55-61). Flexible Docking with AutoDock As already described in the Introduction, AutoDock can use Monte Carlo simulated annealing (SA), a genetic algorithm (GA), a hybrid genetic algorithm-local search (LGA), an evolutionary programming (EP) or a pure local search (SW or pSW) engine in order to explore the conforma tional states of a flexible ligand. Quaternion rotations have been implemented in handling the rigid body orientation of the ligand. It was found that this gave finer control over the movement of the ligand, and gave better docked solutions than with the alternative Eulerian rotations. Quaternions also avoid the gimbal lock problem that Eulerian angles suffer from. A docking “job” is a single AutoDock process, which carries out a number of independent docking “runs”, each of which begins with the same initial conditions. A simnulated annealing (SA) run is a sequence of constant temperature annealing cycles. A genetic algorithm (GA, LGA or EP) run consists of a series of generations. Each job can be seeded with a user-defined or a time- dependent random-number generator seed. If time-dependent seeds are requested, this value is updated each time a run starts, so 10 runs in one job get 10 different seed values. The various parameters for the docking are usually stored in a docking parameter file, or “DPF”. This is passed to AutoDock using a command line flag (-p). These flags will be discussed in greater detail later on. It is advisable to do a short run to check the DPF, before committing to spending billions of computer cycles. If there is any problem, a short run should find it. Whatever search engine is chosen, the DPF must define the following: the random number generator seed or seeds using “seed”; the atom “types” in the ligand, that match the grid maps produced by AutoGrid; the “fld” field file that describes the spatial extents of the grids; and the names of the “map” files themselves. AutoDock must be told what filename contains the ligand to “move”, and “about” which x,y,z coordinate the rotations and translations will be centered. The x,y,z values used in the “about” command must be in the same coordinate frame as the coordinates in the ligand PDBQ file specified in the “move” command. Currently in AutoDock 3.0, the intial state of the ligand can only be set using SA. All evolutionary search methods, GA, LGA and EP, automatically start with a random population. It is not possible to seed a population with user-defined individuals in version 3.0 The initial translation and quaternion of this ligand may be set in SA dockings only, using the “tran0” and “quat0” keywords. The step sizes for making changes to the state variables affect SA and the evolutionary methods, GA, LGA and EP. They are defined using the “tstep”, “qstep” and “dstep” keywords. The default values are: translation, 0.2 Å, rigid-body orientation and dihedral angles, 5°. If the ligand is conformationally flexible, the user may specify, for SA only, the number and initial values of the initial dihedral angles using “ndihe” and “dihe0”. If the keyword “random” is given instead of explicit values, the ligand starts the SA with a random conformation. The internal non-bonded potential parameters are defiend using the “intnbp_coeffs” or “intnbp_r_eps” keywords. The former accepts coefficients while the latter accepts equilibrium separations in angstroms and well depths in kcal/mol. The latter input method is more intuitive. The user should specify the level of output during dockings, using “outlev”. Essentially, the higher this integer, the more output is generated. A value of 1 is normally used. If the user gives the “analysis” command, then after all the docking runs are completed in a given job, cluster analysis or ‘structure binning’ will be performed. This is based on positional root mean square deviation of corresponding atoms, ranking the resulting families of docked conformations in order of increasing energy. AutoDock writes out a histogram showing the number of conformations in each cluster, and represents it ‘graphically’ using a bar chart of ‘#’ symbols. Search the AutoDock log file for the phrase ‘HISTOGRAM’ all in upper-case, and you will see the cluster analysis results. The default method for structure binning allows for symmetry rotations. For example, a tertiary butyl can be rotated by +/-120° and it will be chemically equivalent to the original conformation. In other cases it may be desirable to bypass this similar atom type checking and calculate the rms on a one-for-one basis: this can be done using the “rmsnosym” keyword. When clustering the conformations, the root mean square deviation tolerance “rmstol” and reference structure “rmsref” filename should be specified. Typical values for rmstol range from 0.5 to 1.5 Å. AutoDock’s analysis tool compares all the docked conformations with one-another, and if two conformations have an rmsd that is less than the rmstol value, they are both stored in the same cluster. This is repeated for all conformations, and the clusters are output ranked in order of increasing energy from most negative to most positive. To perform the cluster analysis, the keyword “analysis” must be given after the dockings have finished, on the last line of the DPF. It uses the ‘rmstol’, ‘rmsref’ and ‘rmsnosym’ commands set earlier in the DPF. The next sections describe the parameters specific to the different search engines. Monte Carlo Simulated Annealing During each constant temperature cycle of Monte Carlo simulated annealing, random changes are made to the ligand’s current position, orientation, and conformation, if flexibile. The new state is then compared to its predecesso. If its new energy is lower than the previous, this new state is immediately accepted. However, if the new state’s energy is higher than the last, it is accepted probabilistically. This probability depends upon the energy and cycle temperature (see the first equation in Section 2). Generally speaking, at high temperatures, many states will be accepted, while at low temperatures, the majority of these probabilistic moves will be rejected. The user can choose whether to select the minimum energy state found during a cycle to be used as the initial state for the next cycle, or the last state. The best docking results tend to be achieved by selecting the minimum energy state from the previous cycle. The initial annealing temperature “rt0” should be of the order of the average DE found during the first cycle. This ensures that the ratio of accepted to rejected steps is high at the start. A typical automated docking job may have an initial annealing temperature “rt0” of 500 (depending on the system’s average DE) and a temperature reduction factor “rtrf” of 0.85-0.95 /cycle. Gradual cooling is recommended, to avoid “simulated quenching”, which tends to trap systems in local minima. Depending on the degree of complexity of the problem, a relatively good search is given by 50 Monte Carlo “cycles”, and a maximum of 30,000 steps rejected “rejs” or 30,000 steps accepted “accs”. 10 “runs” may or may not give a range of possible binding modes,. Multiple runs also give relative energies. A schedule of 100 runs, 50 cycles, 3,000 steps accepted, 3,000 steps rejected will provide more highly populated clusters, hinting at the ‘density of states’ for a given conformation. A short test job would be: 1 run, 50 cycles, 100 accepted, 100 rejected steps. The user must specify the maximum step a state variable can make in one step. Furthermore, these can be adjusted during Monte Carlo simulated annealing, if a reduction factor (a fraction from 0 to less than 1) for translations and rotations is given. At the start of each cycle, the range from the previous cycle is multiplied by this constant to give the new range, for translational and angular displacements. If desired, the states can be sampled during a docking and output to a trajectory file. This file contains all the state variables required to define each sampled conformation, position and orientation of the ligand. The user can specify the range of cycles to be sampled. This allows the selection of the last few cycles when the docking will be nearing the final docked conformation, or the selection of the whole run. Genetic Algorithm and Evolutionary Programming Docking Since the new search methods were implemented in an object-oriented fashion, there is a new way of specifying the parameters, that the user should be aware of. All the relevant parameters should be specified first. Then, in order to use the genetic algorithm, the user must set up a global optimizer object using the “set_ga” command. Otherwise, if this set_ga command is given before the “ga_*” parameters are specified, AutoDock will ignore these GA parameters and use the default GA object, which has default parameters built-in. Both the GA and LGA begin with a population of random ligand conformations in random orientations and at random translations. The user must decide the number of individuals in the population, using “ga_pop_size”: we have typically found 50 to be a good value. AutoDock counts the number of energy evaluations and the number of generations as the docking run proceeds: the run terminates if either limit is reached (“ga_num_evals” and “ga_num_generations” respectively). The user can set the number of the best individuals in the current population that automatically survive into the next generation, using “ga_elitism”: typically this is 1. The user can specify the rate of gene mutation using “ga_mutation_rate” and the rate of gene crossover “ga_crossover_rate”; typically these are 0.02 and 0.80 respectively, although setting “ga_crossover_rate” to 0.00 reduces the genetic algortihm (GA) to an evolutionary program ming (EP) method. If the EP approach is used, you should also use an increased mutation rate to ensure a good exploration of the search space. The number of generations for picking the worst individual is set by “ga_window_size” and is usually 10. If the user wants to perform a local search (LS), and for the Larmarckian GA (LGA), the user must specify the local search parameters first (ls_*), and then set them (set_sw1 or set_psw1). The maximum number of local search iterations is set by “sw_max_its”: this is typically about 300. The maximum number of consecutive successes or failures are both typically 4, and should be set by “sw_max_succ” and “sw_max_fail” respectively. The size of the local search space to sample is set by “sw_rho” and is usually 1.0. The lower bound on rho, “sw_lb_rho”, sets the smallest step size that a move can make before terminating the local search, and is usually 0.01. The probability that an individual in the population will experience local search is set by “ls_search_freq”, and is typically about 0.07. After specifying the local search parameters using the “ls_*” keywords, the user must set up a local optimizer object using “set_sw1” or “set_psw1”, for Solis and Wets or pseudo Solis and Wets. The former is the standard implementation of the local search, while the latter allows the variances which control a step’s size to differ from gene to gene. This latter method, pseudo-SW, is preferable in docking, since a 1 Å-step in translational space is small in comparison to a 1 radian-step in rotation space. The pseudo-SW local search takes its cue about the relative sizes of the translational, orientational and torsional step sizes from the tstep, qstep and dstep values set earlier in the AutoDock input parameter file. Having set all these parameters and made all these choices, the user must tell AutoDock what to do. To perform a number of local searches (or “energy minimizations”) the user should put this line into the DPF: “do_local_only 50”, where the number after the command is the number of local search dockings to perform. To carry out simulated annealing dockings, the command “simanneal” should be given; this will perform the number of runs set by the “runs 10” command, which here would be 10 runs. To do a number of standard genetic algorithm (GA) dockings, give the “ga_run 10 “ command, but do not use the “set_sw1” or “set_psw1” commands in the same DPF. In this example, AutoDock would do 10 GA dockings. To use the Lamarckian genetic algorithm (LGA) in dockings, you must still use the “ga_run 10” command, but you must have specified either the “set_sw1” or “set_psw1” command in one of the preceding lines of the DPF. Finally, after the docking command, you will almost certainly want to perform cluster analysis on your search results. Give the ’analysis ’ command, and after the last docking run is completed, AutoDock will perform conformational clustering and then output a histogram ranked by increasing energy. Running AutoDock Once the grid maps have been prepared by AutoGrid and the docking parameter file, or DPF, is ready, the user is ready to run an AutoDock job. A docking is started from the command line using the following command: % autodock3 [-o][-k][-i][-u][-t] -p lig.macro.dpf [-l lig.macro.dlg] & Input parameters are specified by “-p lig.macro.dpf”, and the log file containing the output and results from the docking is defined by “-l lig.macro.dlg”. This is the normal usage of AutoDock, and performs a standard docking calculation. -o This can be added to the command line, to signify that the input file specified in the docking parameter file is in old PDBQ format, with charges in columns 55-61. -k keep the original residue number of the input ligand PDBQ file. Normally AutoDock re-numbers the starting position to residue-number 0, and any cluster-representatives are numbered incrementally from 1, according to their rank (rank 1 is the lowest energy cluster). -i This is used to ignore any grid map header errors that may arise due to conflicting filenames. This overrides the header checking that is normally performed to ensure compatible grid maps are being used. -u This returns a message describing the command line usage of AutoDock. -t This instructs AutoDock to parse the PDBQ file to check the torsion definitions, and then stop. The Unix script “job” can be used to submit an AutoDock job, and then perform additional post- processing, such as profiling, extracting job-information and creating a field file for AVS display of the docked results. See the Appendix for more details. Using the Command Mode in AutoDock AutoDock can be run in “command mode”, using the “-c” flag thus: % autodock3 -p lig.macro.dpf -l lig.macro.clg -c When AutoDock has read in the grid maps specified in “lig.macro.dpf”, the program gives the message “COMMAND MODE” and waits for the user to issue a command from the standard input. These commands are described in more detail below. An alternative way of using the command mode is to edit a file containing the commands you wish AutoDock to execute (say “command.file”) and channel the output to a file (say “command.output”), thus: % autodock3 -p lig.macro.dpf -l lig.macro.clg -c < command.file > command.output & AutoDock can also be used in a UNIX pipe command. This is valuable when an alternative search procedure is desired. Here, the alternative search procedure issues commands to the standard output, and reads the results from the standard input. In this case, AutoDock is behaving as an energy server for the alternative search-procedure program. There are eight recognized commands: AutoDock’s command interpreter is not case sensitive. “eval” Evaluate this state’s total energy. “epdb” Evaluate the energy of the named PDBQ file. “outc” Output the last state’s PDB-formatted Cartesian coordinates. “oute” Output (non-bond and electrostatic) energy breakdown, by atom. “traj’’ Convert an SA trajectory file into PDB-formatted Cartesian coordinates. “stop”, “exit”, “quit” Stop the AutoDock command mode interpreter. eval Evaluates the total energy of a state defined by the subsequent state variables. This command utilizes the trilinear interpolation routine in AutoDock along with the supplied grid maps defined in the parameter file specified after the ‘-p’ flag to return this energy. The internal energy of the ligand is also taken into account, as dictated by the values of the torsion angles supplied in the ntor lines following this eval command line; ntor is the number of torsion angles defined in the ligand PDBQ file, as described in the section “Defining Torsions in AutoDock”. The usage of this command is: eval } Tx, Ty, Tz, Qx, Qy, Qz, Qw (in °) } ith torsion angle, in °. : : ntor lines. where: Tx, Ty, Tz are the coordinates of the center of rotation of the ligand; Qx, Qy, Qz is the unit vector describing the direction of rigid body rotation, about which a rotation of angle Qw degrees will be applied. The following ntor lines hold the torsion angles in degrees, given in the same order as described in the AutoDock log file. epdb Calculates the energy of the molecule provided in the PDBQ file, thus: epdb lig.pdbq where: “lig.pdbq” is the PDBQ formatted coordinates of a molecule for which the interaction energy with the macromolecule will be returned. The ‘-o’ flag supplied at the AutoDock execution line specifies the old format of PDBQ, with charges in columns 55-61; otherwise it is assumed that the charges are in columns 71-76. This command is useful when the state variables for a given molecule are not known, e.g. the x- ray crystallographic conformation of the ligand. outc Returns the coordinates of the ligand at its current transformed position (in the form of a PDB REMARK). The x,y,z coordinates will be determined by the state variables supplied to the eval command. oute Returns the total internal energy of the ligand and the total energy of the complex, at the current state variables. These two REMARK lines are written in PDB format, to the command output channel and the log file. traj Convert a simulated annealing “.trj” file into PDBQ format. Usage: traj lig.trj where “lig.trj” is a simulated annealing (SA) trajectory file written out by an earlier run of AutoDock. This trajectory file contains the state variables for the states sampled during a simulated annealing docking simulation. The torsions are assumed to be in exactly the same order as the input ligand PDBQ file. The torsion angles in the trajectory file are relative to the input ligand’s conformation. See also the Appendix, script “runtrj”; and the next section, “Trajectory Files”. stop, exit, quit Halts the execution of AutoDock. A value of 0 is returned by the program, and the message “autodock: Successful Completion” is written to the log file and standard error. Timing information is also written. Note: “stop”, “exit” and “quit” are synonymous. Trajectory Files Note: Trajectories can only be generated during a simulated annealing run: they are not available for the population-based genetic algorithm methods. A trajectory (of state variables) can be written out during a normal simulated annealing docking , if the trajectory-frequency (set by the keyword “trjfrq”) in the docking parameter file is greater than zero. This value defines the output frequency, in steps, for states sampled during the run. The default trajectory filename extension is “.trj” . These state variables are all that is needed to regenerate the coordinates of the ligand. The trajectory control parameter (either “A” or “E”) allows the user to record only accepted moves (A); or, moves which are either accepted or rejected (E). Just for information, a sample “.trj” trajectory file is shown below; you will not need to create such files (unless you feel like creating an animation!): _____________________________________________________________________________ _ ntorsions 2 run 1 cycle 1 temp 300.000000 state 1 A -3.745762 -1.432243 -9.518171 23.713793 23.076145 0.713534 -0.023818 0.700216 30.606248 -4.894825 2.661499 : : state 6 R -12.679995 -1.452641 -9.259430 21.634645 23.135242 0.653369 -0.440832 0.615448 39.127316 -31.636299 10.261519 state 7 a -8.746072 -1.458231 -9.080998 21.356874 23.325665 0.648312 -0.448577 0.615200 41.075955 -37.935175 11.918847 : _____________________________________________________________________________ _ There are several keywords: “run” and “cycle” are self-explanatory; “ntorsions” is the total number of changing torsions in the ligand; “temp” is the annealing temperature for all subsequent entries, unless otherwise stated. Each “state” record has the format: state nstep acc_rej_code e_total e_internal x y z qx qy qz qw where: nstep = the number of the step, within this cycle; acc_rej_code = ‘A’ = an accepted move whose energy was lower than its previous state; = ‘a’ = an accepted move whose energy was higher than its previous state, which nevertheless passed the Monte Carlo probability test at this temperature; = ‘R’ = a rejected move. = ‘e’ = an edge-hit, also a treated as a rejected move. e_total = total energy of the system, ligand + macromolecule; e_internal = internal energy of ligand only; x,y,z = translation of ligand center; qx,qy,qz,qw = quaternion, which describes the ligand’s orientation; In order to get a coordinate-based trajectory file, for visualization, the command mode of AutoDock must be used to regenerate the coordinates from the state variables. Use the “traj” command with the name of the pre-calculated trajectory file. For example, suppose there is a command file called “trj.conv.com” that contains: _____________________________________________________________________________ traj lig.trj stop _____________________________________________________________________________ AutoDock would be executed a second time using the following command, % autodock3 -p lig.macro.dpf -l lig.macro.trj.conv.log -c < trj.conv.com > trj.conv.out Evaluating the Results of a Docking At the end of an AutoDock job in which more than one run was performed, the program outputs a histogram of clusters and their energies. Look in the lig.macro.dlg file for the word ‘HISTOGRAM’ all in upper-case. The clustering or structure binning of docked conformations is determined by the rms tolerance specified in Å by the “rmstol” keyword. The best conformation from each cluster (i.e. that with the lowest energy) is written out in PDBQ format at the end of the log file. Use the UNIX grep command to extract information from the docking log file. For example, % grep “^DPF>” lig.macro.dlg | sed ‘s/^DPF> //’ would extract all the lines that begin with “DPF>”, and pipe them into the stream editor, “sed”, to strip out the “DPF>” prompts. Since each line read in from the input DPF is echoed in the log file on such lines, this UNIX command would recover the original DPF that was used to generate “lig.macro.dlg”. To extract the conformations from the docking log file just use the “dockedtopdb” command: % dockedtopdb lig.macro.dlg > lig.macro.dlg.pdb This writes out a PDB formatted file, and uses the ‘MODEL’ and ‘ENDMDL’ records to denote the different dockings. Check that your molecular modelling package or viewer can parse these PDB records. Or if you need a PDBQ formatted file, use “dockedtopdbq” thus: % dockedtopdbq lig.macro.dlg > lig.macro.dlg.pdbq These docked structures can be read into any appropriate molecular modeling program, and the results compared, where possible, with the experimental data. The table of ranked clusters , under the heading ‘CLUSTERING HISTOGRAM’ in the log file, shows the final docked energy for each conformation, and the rms difference in Å between the lowest energy member of the cluster and every other member. The rms for the lowest member of the group is by definition zero. You can extract this clustering histogram very easily using this command, which will print the results to the terminal: % gethis lig.macro.dlg After this table in the ‘lig.macro.dlg’ log file, the docked structures are output in PDBQ format. Each conformation has a set of REMARK records, one of which describes the rms difference between itself and the coordinates specified in the original input PDBQ file.This can be useful for comparing how close each docked conformation is to the experimentally determined position. Visualizing Grid Maps If you have access to AVS, you can visualize the grid maps by using a read field module. The user must specify the ‘.fld’ file that was created by AutoGrid, in order to read in the grid maps. An extract scalar module selects the grid map of interest, e.g. carbon affinity or electrostatics. The resulting grid map data can be analyzed using arbitrary slicer and isosurface modules, in order to examine cross sections and iso-energy contours respectively. Negative energy contours are most informative for the atomic affinity grid maps, since they reveal favorable regions of binding. Visualizing Trajectories Trajectories can also be read into AVS using the read field module. The trajectory file is essentially a set of “stacked” or concatenated PDB frames, and must be read in as a two dimensional field (being the number of atoms in the ligand, and the number of frames in the trajectory file). By paging through this field, using the orthogonal slicer, continuous replay of the trajectory can be achieved using an animate integer module to control which PDBQ frame is selected by the orthogonal slicer. This animates the sequence of sampled states and allows the user to view in real time the progress of the docking simulation. Unlike AVS, gOpenMol is free, and can be dowloaded via the web from: http://laaksonen.csc.fi/gopenmol/gopenmol.html It has various AutoDock tools, including the ability to read in and view AutDock trajectories: see: http://laaksonen.csc.fi/gopenmol/help/main_autodock_widget.html _______ Shell Scripts and Awk Programs cartopdbq Usage: cartopdbq lig.car > lig.pdbq Converts from Biosym InsightII “.car” format to PDBQ format check-qs Usage: check-qs lig Needs: lig.pdbq Creates: lig.err Checks partial atomic charges in PDBQ file; any non-integral charges are reported. checkqs Usage: checkqs lig Needs: lig.pdbq Creates: lig.err Sorts the input PDBQ file by residue number before running the result through check-qs. clamp Usage: clamp grid.map > grid.map.NEW Clamps any AutoGrid map values that exceed ECLAMP (normally set to 1000.0) cnvmol2topdbq Usage: cnvmol2topdbq lig.mol2 > lig.pdbq Needs: lig.mol2 Creates: lig.pdbq This converts from (fixed format) Tripos SYBYL mol2 fiormat into PDBQ format, but stores all the residues’ chain-IDs specified by the SUBSTRUCTURE records in the mol2 file. These chain-IDs are then output when the PDBQ lines are written. deftors Usage: deftors lig.mol2 Creates: lig.pdbq, lig.err Sets up rotatable bonds for AutoDock. This script launches AutoTors, with the -A +15.0, -a, -h and -m flags; it also checks the charges in the output PDBQ file, with check-qs. dpf3gen Usage: dpf3gen lig.pdbq > lig.dpf This is normally used by mkdpf3, so you should not use this script by hand. It generates a pre-cursor to a default AutoDock docking parameter file. You must edit the file before using it. This reads in the small molecule PDBQ file, detects all atom types present in the lig.pdbq; and creates a docking parameter file for AutoDock. Note the user must replace the tags and by appropriate filename stems. This uses equilibrium separations and well depths to define pairwise energy potentials, rather than coefficients. get-coords Usage: get-coords lig.vol > lig.txt This is used as part of prepare, prepare-gpf+dpf, prepare II and prepare III. It takes the .vol file created by pdb-volume and creates a line that can be used in the grid parameter file to specify the center of the maps. get-docked Usage: get-docked lig.macro.dlg Creates: lig.macro.dlg.pdb This extracts the docked records from a docking log file. This is very useful when wanting to view the results of a docking in a molecular modelling program or molecular viewer. It is essentially the same as the ‘dockedtopdb’ awk program. gethis Usage: gethis lig.macro.dlg This outputs the histogram from the confomational analysis section of the AutoDock log file, lig.macro.dlg, and writes it to the screen. getready Usage: getready lig.pdb Needs: pdbinfo, pdbsplitchains, pdbwaters, pdbdewater Creates: lig.info, lig_.atm.pdb, lig_.het.pdb, lig_.wat.pdb This is a very useful script to get started. It will split a PDB file into separate files, each containing a different chain, and will split each of these chains into ATOM, non-water HETATM and water containing PDB files. Also the .info file is a useful summary description of the PDB file. gpf3gen Usage: gpf3gen lig.pdbq[s] > lig.gpf This is used by mkgpf3, and should not be used by hand; otherwise the user must edit certain tags by hand before this can be used by AutoGrid. This generates a precursor to a grid parameter file. It takes lig.pdbq as its input file, detects all atom types present, and creates the properly formatted parameter file for AutoGrid. It uses equilibrium separations and well depths to define pairwise energy potential. It also assigns atomic solvation parameters, based on Stouten, P.F.W., FrÖmmel, C., Nakamura, H., and Sander, C. (1993), "An effective solvation term based on atomic occupancies for use in protein simulations", Molecular Simulation, 10, 97-120. histable Usage: histable lig.macro.dlg Creates: lig.macro.dlg.tbl This extracts the histogram from the docking log file, and counts all the ‘#’ symbols, writing the result in a table file. This is suitable for input to a variety of graph drawing programs and spreadsheets. job3 Usage: job3 lig.macro > lig.macro.joblog & Launches a single AutoDock 3.0 job. It assumes that “lig.macro.dpf” exists, and executes AutoDock using the arguments: autodock3 -p lig.macro.dpf -l lig.macro.dlg You must edit this script the first time you use it, so that the environment variables $root, $bin and $sh are correctly set equal to, respectively: the path to the root of AutoDock tree, the architecture- dependent binary subdirectory and the Unix scripts subdirectory. The file lig.macro.joblog contains the output from the job script. makebox Usage: makebox macro.gpf >! macro.gpf.box.pdb Creates: macro.gpf.box.pdb This creates a PDB file from the grid parameter file ‘macro.gpf’, that shows how big and where the grid box will be when AutoGrid calculates the grid maps. You can use this ‘box molecule’ to help refine the center and number of grid points in the grid maps, before you run AutoGrid. If you colour the ‘box molecule’ by atom type, i.e. red for oxygen, green for carbon, and blue for nitrogen, then the edges of this box will be coloured-coded to indicate the Cartesian axes. R,G,B will correspond to x,y,z, respectively. Your molecule viewer must obey the CONECT records in the ‘macro.gpf.box.pdb’ file, even though the corresponding bonds may appear too long, otherwise the edges of the grid box will not be displayed. mkbox Usage: mkbox macro.gpf >! macro.gpf.box.pdb Creates: macro.gpf.box.pdb This is very similar to ‘makebox’, except that this puts a phosphorus atom at the minimum x, minimum y and minimum z coordinates of the box. This helps to convey which directions are +x, +y and +z. Once again, if oxygen is red, carbon is green and nitrogen is blue, then R,G,B will correspond to x,y,z, respectively. mkdlgfld Usage: mkdlgfld lig.macro.dlg Needs: lig.macro.dlg Creates: lig.macro.dlg.fld Only needed for AVS users. This extracts the “AVSFLD” records from an AutoDock log file, and puts them in lig.macro.dlg.fld. These “AVSFLD” descriptors must be removed before the file can be used in AVS. mkdpf3 Usage: mkdpf3 lig.pdbq macromol.pdbqs Needs: dpf3gen, dpf3gen.awk (AWK program) Creates: lig.macro.dpf This creates a default docking parameter file for AutoDock 3.0; it needs the ligand in PDBQ format and the macromolecule in PDBQS format. It uses the script dpf3gen, which in turn calls the awk program ‘dpf3gen.awk’. The lig.macro.dpf docking parameter file is based on the atom types detected in the input lig.pdbq file. See dpf3gen above. mkgpf3 Usage: mkgpf3 lig.pdbq macromol.pdbqs Needs: gpf3gen, gpf3gen.awk (AWK program), pdbcen (AWK program) Creates: macro.gpf This creates a default grid parameter file for AutoGrid 3.0; it needs gpf3gen.awk and pdbcen, both awk programs. See gpf3gen above. mol2fftopdbq Usage: mol2fftopdbq lig.mol2 > lig.pdbq Needs: lig.mol2 Creates: lig.pdbq Converts from free formatted SYBYL mol2 into AutoDock PDBQ format. Chain-IDs specified in the mol2 file by the SUBSTRUCTURE records are incorporated into the PDBQ file. mol2topdbq Usage: mol2topdbq lig.mol2 Needs: lig.mol2 Creates: lig.pdbq Converts from fixed-format SYBYL mol2 into AutoDock PDBQ format, and automatically names the output based on the stem of the input mol2 file. Do not use “mol2topdbq lig.mol2 > lig.pdbq”, because “lig.pdbq” is automatically created. mol2topdbqs Usage: mol2topdbqs lig.mol2 Needs: lig.mol2 Creates: lig.pdbqs Converts from SYBYL mol2 format into AutoGrid 3.0 PDBQS format, by calling mol2topdbq then running addsol on the intermediate PDBQ file. Like mol2topdbq, it also removes any lone pairs (using “rem-lp”), and automatically names the output based on the stem of the input mol2 file. There is no need to use “mol2topdbq lig.mol2 > lig.pdbq”, because “lig.pdbqs” is automatically created. pdbcen Usage: pdbcen lig.pdb Creates: a “gridcenter” line in AutoGrid GPF format, holding the x,y,z coordinates of the molecule. This calculates the center of a molecule supplied in PDB format, and outputs a line holding the x,y,z coordinates of the molecule for inclusion in an AutoGrid 3.0 grid parameter file (GPF). pdb-center Usage: pdb-center [ lig.pdb | lig.pdbq ] > lig2.pdb Calculates the center of mass of each residue; writes these coordinates out using REMARK records. pdb-center-all Usage: pdb-center-all [ lig.pdb | lig.pdbq ] > lig2.pdb Calculates the center of mass of each residue; writes these coordinates out using REMARK records.Also calculates the center of all the residues. pdb-distance Usage: pdb-distance macro.pdb The first line of the macro.pdb file defines the center of the distance profile. It is just a copy of the line containing the atom of interest, which will be the origin for the distance calculations. However, it must have the ATOM or HETATM record replaced with a non-PDB tag, ‘FROM’. The x,y,z coordinates in this FROM line will then be used to calculate the distance to the center of each residue in the protein. Finally, this awk program outputs a bar chart using ‘#’ symbols, showing the distance from this point to each residue. This can be useful to identify all the residues nearest a particular ligand atom, or near an active site. pdbdewater Usage: pdbdewater macro.pdb >! macro.dry.pdb This removes any water records from a PDB file. pdbinfo Usage: pdbinfo macro.pdb Builds a summary of the contents of a PDB file. pdb-volume Usage: pdb-volume [ lig.pdb | lig.pdbq ] > lig2.pdb Calculates the center of mass of each residue. Writes out REMARKs showing these coordinates. Draws ASCII diagram showing volume extents of each residue. pdbqtobnd Usage: pdbqtobnd lig Needs: lig.pdbq Creates: lig.bnd Creates “lig.bnd” from the existing “lig.pdbq” ligand PDBQ file. Note this script needs just the stem of the file name. This script executes “pdbqtoatm” and “atmtobnd”: the latter is an executable, not a script, so it must be compiled for each architecture and operating system used. pdbqtopdb Usage: pdbqtopdb lig.pdbq > lig.pdb Converts from AutoDock PDBQ to PDB format. pdbsplitchains Usage: pdbsplitchains macro.pdb Creates separate PDB files that contain each of the chains in macro.pdb. The chain IDs are used to name the new PDB files. If there is no chain ID, the underscore character, ‘_’ is used. pdbtoatm Usage: pdbtoatm lig.pdbq > lig.atm This creates a Connolly ATM formatted file “lig.atm” from the ligand PDBQ file, “lig.pdbq”. This is used to create input for the utility program atmtobnd to generate a bond connectivity file. pdbdewaters Usage: pdbwaters macro.pdb > macro.wet.pdb Extracts the waters from macro.pdb into macro.wet.pdb. prepare Usage: prepare m s where: m.pdb and s.pdbq contain the receptor and ligand respectively. Prepare performs the following eight steps. The macromolecule ‘.pdb’ filename stem is represented by “m”, and the ligand ‘.pdbq’ filename stem by “s”: 1. Extracts all ATOM and TER records from m.pdb into m.enz; 2. Renumbers residues to avoid problems in protonate-step; 3. Adds polar hydrogens to m.enz, creating m.polH; 4. Somewhat crudely assigns partial atomic charges to m.polH, creating m.pdbq; 5. Checks charges in m.pdbq, all errors held in m.err; 6. Creates s.gpf, a parameter file for AutoGrid, based on ligand file s.pdbq; 7. Creates s.vol, a volume dimensions file; and finally, 8. Creates s.dpf, a parameter file for AutoDock, based on ligand file s.pdbq; Its arguments are the stem of the filename of the macromolecule ‘.pdb’ file and that of the ligand PDBQ file. See the flowchart below for more details. It shows what files are created by ‘prepare’, and which scripts or programs are used. Steps 1.-4. are better carried out with a reliable molecular modeling system: these steps can produce some odd results unless carefully checked. The user must check the m.err error file to ensure there are no non-integral charges, either on any residue in the macromolecule, or on the macromolecule as a whole. If there are, then the user must repair the m.pdbq file. This problem can arise if there are atoms for which no coordinates were assigned by the crystallographer, e.g. due to ambiguous electron density. Assuming there were no problems, s.gpf and s.dpf should be successfully produced. prepare-gpf+dpf Usage: prepare-gpf+dpf macro lig Executes only steps 6. through 8. rem-lp Usage: rem-lp lig.pdbq or: rem-lp lig.mol2 Creates: lig.pdbq or: lig.mol2 This removes the lone-pairs (atom name = LP) added by some molecular modelling programs, such as SYBYL, and adds their partial charges on to that of the atom to which they were attached (SG in cysteines and SD in methionines). Otherwise, AutoDock treats lone-pairs as carbon atoms. (Note: if you need lone-pairs, you can force AutoGrid to calculate a grid map for “LP” atoms, using the atom code “L” in the “types” commands of AutoGrid and AutoDock). renumberatoms Usage: lig.pdb > lig2.pdb Used to renumber the atom IDs in the first column of the ATOM and HETATM records of a PDB file. Also updates the CONECT records appropriately. renumber-residues Usage: lig.pdb > lig.rnm Used by prepare to renumber residues in the macromolecule contiguously. This step is needed prior to using protonate, which may fail if there are gaps in the residue numbers. resrange Usage: resrange lig.pdb This is handy to summarise the range(s) of residues in a given protein PDB file. runtrj Usage: runtrj lig Needs: lig.dpf, lig.trj Creates: lig.tcom, lig.tlg and lig.tout This creates an AutoDock command file, lig.tcom, which is then used to convert the trajectory written in state variables (lig.trj), into a trajectory written in cartesian coordinates. lig.trj is created by an earlier run of AutoDock, in which trjfrq was set to a non-zero value. stats Usage: stats columns.dat This is a very useful, general awk program. Use it to calculate the minimum, maximum, mean and standard deviation for each column of numbers in an input file, here ‘columns.dat’. Any alphanumeric columns will be ignored. Parameters from AutoDock Version 1 Lennard-Jones C6 parameters (AutoDock version 1.0) CNOSHC1127.684783.3452633.75421476.364226.9102N783.3452546.7653445.91751036.932155.9833O633.7542445.9175368.6774854.6872124.0492S1476.3641036.932854.68721982.756290.0756H226.9102155.9833124.0492290.075646.73839 Lennard-Jones C12 parameters (AutoDock version 1.0) CNOSHC1272653.610155.1588883.81569268.88604.24N610155.1266862.2249961.4721128.639093.66O588883.8249961.4230584.4675844.138919.64S1569268.721128.6675844.11813147.126821.3H88604.2439093.6638919.64126821.31908.578 Hydrogen bonding 12-10 parameters (AutoDock version 1.0) Atoms i-jC12C10O-H75570.23850.N-H75570.23850.S-H2657200.354290. AutoDock File Formats The formats will sometimes be given with notation such as ’%d’ to indicate a decimal integer; ’%6.3f’ for a floating point number with up to 6 characters and 3 digits after the decimal place; or ’%-7s’ for a left-justified string 7 characters wide. This notation is compatible with C, C++, awk/ nawk/gawk, and with a slight modification, Python. The “•” symbol is used to indicate one space. The type of an argument is described using the following style: = an alphanumeric string. In most cases, this is a valid filename; = a single letter; = a decimal integer; = a decimal integer greater than zero; = a decimal integer in the “long” range (depends on computer); = a floating point or real number. Protein Data Bank with Partial Charges: PDBQ Extension: .pdbq The name ’PDBQ’ derives from ’PDB’, the Protein DataBank, and ’Q’, a common symbol for partial charge. As the name suggests, the PDBQ format is very similar to the PDB format for ATOM records, with a modification in columns 71-76 (counting the first column as 1, not 0) to carry the partial charge, as %6.3f. Thus, the format of the whole line is as follows: “ATOM••%5d•%-4s%1s%-3s•%1s%4d%1s•••%8.3f%8.3f%8.3f%6.2f%6.2f%4s%6.3f\n", atom_serial_num, atom_name, alt_loc, res_name, chain_id, res_num, ins_code, x, y, z, occupancy, temp_factor, footnote, partial_charge In addition to this, there are various records (ROOT, TORSION and BRANCH, for example) in the ligand PDBQ file that specify which portion of the molecule is rigid and which is flexible. PDBQ with Solvation Parameters: PDBQS Extension: .pdbqs This format is derived from the PDBQ format, and is used to specify the atomic solvation parameters for the macromolecule, hence the “S”. The format of the lines is: "ATOM••%5d•%-4s%1s%-3s•%1s%4d%1s•••%8.3f%8.3f%8.3f%6.2f%6.2f%4s%6.3f%8.2f%8.2f\n", atom_serial_num, atom_name, alt_loc, res_name, chain_id, res_num, ins_code, x, y, z, occupancy, temp_factor, footnote, partial_charge, atomic_fragmental_volume, atomic_solvation_parameter The atomic fragmental volume and solvation parameters are derived from the method of Stouten et al. AutoGrid Grid Parameter File: GPF Extension: .gpf The input file is often referred to as a “grid parameter file” or “GPF” for short. The scripts described in the appendices give these files the extension “.gpf”. In the grid parameter file, the user must specify the following spatial attributes of the grid maps: 1. the center of the grid map; 2. the number of grid points in each of the x-, y- and z-directions; and 3. the separation or spacing of each grid point. In addition, the pairwise-atomic interaction energy parameters must be specified. The following lines are required for each ligand atom type, Y: 4. the grid map filename for atom type Y; 5. seven lines containing the non-bonded parameters for each pairwise-atomic interaction, in the following order: Y-C, Y-N, Y-O, Y-S, Y-H, Y-X, (X is any other atom type) and Y-M (M is a metal, say). Using coefficients Cn, Cm, n and m, the pairwise interaction energy, V(r) is given by: Alternatively, the user can specify reqm, e, n and m: This latter method of specification is more intuitive for the user, while AutoGrid handles the calculation of the coefficients. By default, the Y-X and Y-M lines are copies of the Y-H line. But in some systems, such as receptors which consist of DNA/protein complexes, both sulphur and phosphorus can be present. In this scenario, the Y-X line can be used for modeling interactions with receptor-phosphorus atoms. A very rough approximation for phosphorus parameters is to borrow those of carbon. The “elecmap” line in the grid parameter file is the filename of the electrostatic potential grid map. The following parameter, “dielectric”, if negative, indicates that the distance-dependent dielectric function of Mehler and Solmajer3 will be used. If positive, however, the value of that number will be used as a constant dielectric. For example, if the value were 40.0, then a constant dielectric of 40 would be used. The AutoGrid parameter file format is described below. AutoGrid Keywords and Commands receptor Macromolecule filename, in PDBQ format. gridfld The grid field filename, which will be written in a format readable by AutoDock and AVS. The filename extension must be ‘.fld’. npts Number of x-, y- and z-grid points. Each must be an even integer number. When added to the central grid point, there will be an odd number of points in each dimension. The number of x-, y- and z-grid points need not be equal. spacing The grid point spacing, in Å (see the diagram on page 8). Grid points must be uniformly spaced in AutoDock: this value is used in each dimension. gridcenter gridcenter auto The user can explicitly define the center of the grid maps, respectively the x, y and z coordinates of the center of the grid maps (units: Å, Å, Å.) Or the keyword “auto” can be given, in which case AutoGrid will center the grid maps on the center of mass of the macromolecule. types 1-letter names of the atom types present in the ligand; e.g. if there are carbons, nitrogens, oxygens and hydrogens, then this line will be “CNOH”; there are no delimiters. smooth This is always 0.5Å, when using the AutoDock 3.0 free energy function. It is used to smooth the pairwise atomic affinity potentials (both van der Waals and hydrogen bonds). See the Theory section for more details. map Filename of the grid map, for ligand atom type Y; the extension is usually “.map”. nbp_coeffs Either “nbp_coeffs” or “nbp_r_eps” keywords can be used to define Lennard-Jones or hydrogen bond interaction energy parameters. The keyword “nbp_coeffs” specifies coefficients and exponents, in the order “Cn Cm n m”, delimited by spaces; n and m are integer exponents. The units of Cn and Cm must be kcal mol-1 Ån and kcal mol-1 Åm respectively; n and m have no units. nbp_r_eps Alternatively, the user can employ “nbp_r_eps” to specify the equilibrium distance and well depth, epsilon, for the atom pair. The equilibrium separation has units of Å and the well depth, epsilon, units of kcal mol-1. The integer exponents n and m must be specified too. In either case, the order of the parameters must be: Y-C, Y-N, Y-O, Y-S, Y-H, Y-X, and Y-M. Repeat 1 “map” line and the 7 “nbp_coeffs”or “nbp_r_eps” lines, for each atom type, Y, present in the ligand being docked. sol_par This is used to define the atomic fragmental volume and solvation parameters, and should not be changed from the Stouten values used to calibrate the AutoDock 3.0 free energy function. constant This is added to all the values in a grid map, and is only set to a non-zero, positive number for hydrogen bonding maps. This value is essentially the penalty for un-formed hydrogen bonds in the complex. elecmap Filename for the electrostatic potential energy grid map to be created; filename extension ‘.map’. dielectric Dielectric function flag: if negative, AutoGrid will use distance-dependent dielectric of Mehler and Solmajer3; if the float is positive, AutoGrid will use this value as the dielectric constant. fmap (Optional.) Filename for the so-called “floating” grid map; filename extension ‘.map’. In such floating grids, the scalar at each grid point is the distance to the nearest atom in the receptor. These values could be used to guide the docking ligand towards the receptor’s surface, thus avoiding non-interesting, empty regions. Grid Map File Extension: .map The first six lines of each grid map hold header information which describe the spatial features of the maps and the files used or created. These headers are checked by AutoDock to ensure that they are appropriate for the requested docking. The remainder of the file contains grid point energies, written as floating point numbers, one per line. They are ordered according to the nested loops z( y( x ) ). A sample header from a grid map is shown below: _____________________________________________________________________________ _ GRID_PARAMETER_FILE vac1.nbc.gpf GRID_DATA_FILE 4phv.nbc_maps.fld MACROMOLECULE 4phv.new.pdbq SPACING 0.375 NELEMENTS 50 50 80 CENTER -0.026 4.353 -0.038 125.095596 123.634560 116.724602 108.233879 : _____________________________________________________________________________ _ Grid Map Field File Extension: .maps.fld This is essentially two files in one. It is both an AVS field file, and and AutoDock input file with AutoDock-specific information ‘hidden’ from AVS in the comments at the head of the file. AutoDock uses this file to check that all the maps it reads in are compatible with one-another and itself. For example, in this file, the grid spacing is 0.375 Angstroms, there are 60 intervals in each dimension, the grid is centered near (46,44,14), it was calculated around the macromolecule ‘2cpp.pdbqs’, and the AutoGrid parameter file used to create this and the maps was ‘2cpp.gpf’. This file also points to a second file, ‘2cpp.maps.xyz’, which contains the minimum and maximum extents of the grid box in each dimension, x, y, and z. Finally, it lists the grid map files that were calculated by AutoGrid, here ‘2cpp.C.map’, ‘2cpp.O.map’ and ‘2cpp.e.map’. _____________________________________________________________________________ _ # AVS field file # # AutoDock Atomic Affinity and Electrostatic Grids # # Created by autogrid3. # #SPACING 0.375 #NELEMENTS 60 60 60 #CENTER 46.508 44.528 14.647 #MACROMOLECULE 2cpp.pdbqs #GRID_PARAMETER_FILE 2cpp.gpf # ndim=3 # number of dimensions in the field dim1=61 # number of x-elements dim2=61 # number of y-elements dim3=61 # number of z-elements nspace=3 # number of physical coordinates per point veclen=3 # number of affinity values at each point data=float # data type (byte, integer, float, double) field=uniform # field type (uniform, rectilinear, irregular) coord 1 file=2cpp.maps.xyz filetype=ascii offset=0 coord 2 file=2cpp.maps.xyz filetype=ascii offset=2 coord 3 file=2cpp.maps.xyz filetype=ascii offset=4 label=C-affinity # component label for variable 1 label=O-affinity # component label for variable 2 label=Electrostatics # component label for variable 2 # # location of affinity grid files and how to read them # variable 1 file=2cpp.C.map filetype=ascii skip=6 variable 2 file=2cpp.O.map filetype=ascii skip=6 variable 3 file=2cpp.e.map filetype=ascii skip=6 _____________________________________________________________________________ _ AutoDock Docking Parameter File: DPF Extension: .dpf AutoDock 3.0 has an interface based on keywords. This is intended to make it easier for the user to set up and control a docking job, and for the programmer to add new commands and functionality. The input file is often referred to as a “docking parameter file” or “DPF” for short. The scripts described in the appendices give these files the extension “.dpf”. All delimiters where needed are white spaces. Default values, where applicable, are given in square brackets [thus]. A comment must be prefixed by the “#” symbol, and can be placed at the end of a parameter line, or on a line of its own. Although ideally it should be possible to give these keywords in any order, not every possible combination has been tested, so it would be wise to stick to the following order. Command to set the seed for the random number generator seed seed time seed pid seed seed time seed time seed time pid seed pid seed pid seed pid time There are two possible random number generator libraries. One is the system’s own implementations, and the second is the platform-independent library from the University of Texas Biomedical School. If the user gives just one argument to “seed”, then AutoDock will use the system’s implementation of the random number generator and corresponding system seed call. On most platforms, these are “drand48” and “srand48”. The platform-independent library, however, requires two seed values. Giving two arguments to “seed” tells AutoDock to use the platform-independent library for random number generation. The random-number generator (RNG) for each docking job can be ‘seeded’ with either a user- defined, a time-dependent, or process-ID-dependent seed. These two seeds can be any combination of explicit long integers, the keyword “time” or the keyword “pid”. When two arguments to seed are given, the portable RNG is used; when one is given, the built-in RNG (usually the “drand48” C-function) is used. The portable RNG is required for the genetic algorithm and the Solis and Wets routines. The portable RNG cannot be used with the simulated annealing routine: this needs just one seed parameter. The keyword, “time” gives the number of seconds since the epoch. The epoch is referenced to 00:00:00 CUT (Coordinated Universal Time) 1 Jan 1970. The “pid” gives the UNIX process ID of the currently executing AutoDock process, which is reading this parameter file. Parameters defining the grid maps to be used types Atom names for all atom types present in ligand. Each must be a single character, and only one of: C, N, O, S, H, X, or M. The maximum number of characters allowed in this line is ATOM_MAPS, which is defined in the “autodock.h” include file. Do not use any spaces to delimit the types: they are not needed. fld Grid data field file created by AutoGrid and readable by AVS (must have the extension “.fld”). map Filename for the first AutoGrid affinity grid map of the 1st atom type. This keyword plus filename must be repeated for all atom types in the order specifed by the “types” command. In all map files a 6-line header is required, and energies must be ordered according to the nested loops z( y( x ) ). map Filename for the electrostatics grid map. 6-line header required, and energies must be ordered according to the nested loops z( y( x ) ). Parameters defining the ligand and its initial state move Filename for the ligand to be docked. This contains most importantly, atom names, xyz-coordinates, anb partial atomic charges in PDBQ format. (Filename extension should be “.pdbq”). about Use this keyword to specify the center of the ligand, about which rotations will be made. (The coordinate frame of reference is that of the ligand PDBQ file.) Usually the rotation center of the ligand is the mean x,y,z-coordinates of the molecule. Inside AutoDock, the “about” xyz-coordinates are subtracted from each atom’s coordinates in the input PDBQ file. So internally, the ligand’s coordinates become centered at the origin. Units: Å, Å, Å. tran0 tran0 random Initial coordinates for the center of the ligand, in the same frame of reference as the receptor’s grid maps. The ligand, which has been internally centered using the “about” coordinates, has the xyz-coordinates of the initial translation “tran0 x y z” added on. Every run starts the ligand from this location. Alternatively, the user can just give the keyword “random” and AutoDock will pick random initial coordinates instead. If there are multiple runs defined in this file, using the keyword “runs”, then each new run will begin at this same location. The user must specify the absolute starting coordinates for the ligand, used to start each run. The user should ensure that the ligand, when translated to these coordinates, still fits within the volume of the grid maps. If there are some atoms which lie outside the grid volume, then AutoDock will automatically correct this, until the ligand is pulled completely within the volume of the grids. (This is necessary in order to obtain complete information about the energy of the initial state of the system.) The user will be notified of any such changes to the initial translation by AutoDock. (Units: Å, Å, Å.) quat0 quat0 random [1, 0, 0, 0°] Respectively: Qx, Qy, Qz, Qw. Initial quaternion (applied to ligand) - Qx, Qy, Qz define the unit vector of the direction of rigid body rotation, and Qw defines the angle of rotation about this unit vector, in ° . (Units: none,none,none, °.) Alternatively, the user can just give the keyword “random” and AutoDock will pick a random unit vector and a random rotation (between 0° and 360°) about this unit vector. Each run will begin at this same random rigid body rotation. ndihe Number of dihedrals or rotatable bonds in the ligand. This may be specifed only if rotatable bonds have been defined using ROOT, BRANCH, TORS etc. keywords in the PDBQ file named on the “move” line. The number supplied to this command must agree with the number of torsions defined in this ligand PDBQ file. If this keyword is used, then the next keyword, dihe0, must also be specified. Note that if ndihe and dihe0 are not specified and there are defined torsions in the ligand PDBQ file, AutoDock assumes that the chi1, chi2, chi3, etc. are all zero, and does not change the initial ligand torsion angles. (See also “torsdof” below). dihe0 ... Initial relative dihedral angles; there must be ndihe floating point numbers specified on this line. Each value specified here will be added to the corresponding torsion angle in the input PDBQ file, at the start of each run. Torsion angles are only specified by two atoms, so the definition of rotations is relative. Units: °. Parameters defining ligand step sizes tstep tstep [2.0 Å] The first form, with one argument, defines the maximum translation jump for the first cycle that the ligand may make in one simulated annealing step. When “trnrf” is less than 1, the reduction factor is multiplied with the tstep at the end of each cycle, to give the new value for the next cycle. The second form allows the user to specify the value for the first cycle and the last cycle: AutoDock then calculates the reduction factor that satisfies these constraints. Units: Å. qstep [50.0°] Maximum orientation step size for the angular component, w, of quaternion. Units: °. dstep [50.0°] Maximum dihedral (torsion) step size. Units: °. Parameters defining optional ligand torsion constraints barrier [10000.0] (Optional) This defines the energy-barrier height applied to constrained torsions. When the torsion is at a preferred angle, there is no torsion penalty: this torsion’s energy is zero. If the torsion angle falls within a disallowed zone, however, it can contribute up to the full barrier energy. Since the torsion-energy profiles are stored internally as arrays of type ‘unsigned short’, only positive integers between 0 and 65535 are allowed. gausstorcon (Optional) Adds a constraint to a torsion. The torsion number is identified by an integer. This identifier comes from the list at the top of the AutoTors-generated input ligand PDBQ file (on the REMARK lines). An energy profile will be calculated for this torsion. An inverted Gaussian bell curve is added for each new constraint. To completely specify each Gaussian, two floating point numbers are needed: the preferred angle and the half-width respectively (both in degrees). Note that the preferred angle should be specified in the range -180° to +180°; numbers outside this range will be wrapped back into this range. This angle, c, is relative to the original torsion angle in the input structure. The half-width is the difference between the two angles at which the energy is half the barrier (B/2 in the diagram above). The smaller the half-width, the tighter the constraint. If you wish to constrain to absolute-valued torsion angles, it will be necessary to zero the initial torsion angles in the ligand, before input to AutoTors. The problem arises from the ambiguous 2- atom definition of the rotatable bond B-C. To identify a torsion angle unambiguously, 4 atoms must be specified: A-B-C-D: The sign convention for torsion angles which we use is anti-clockwise (counter-clockwise) are positive angles, clockwise negative. In the above diagram, looking down the bond B-C, the dihedral angle A-B-C-D would be positive. There is no limit to the number of constraints that can be added to a given torsion. Each new torsion-constraint energy profile is combined with the pre-existing one by selecting the minimum energy of either the new or the existing profiles. showtorpen (Optional) (Use only with “gausstorcon”) This switches on the storage and subsequent output of torsion energies. During each energy evaluation, the penalty energy for each constrained torsion, as specified by the “gausstorcon” command, will be stored in an array. At the end of each run, the final docked conformation’s state variables are output, but with this command, the penalty energy for each torsion will be printed alongside its torsion angle. hardtorcon (Optional) This command also adds a torsion constraint to the -th torsion, as numbered in the AutoTors-generated REMARKs. The first float defines the preferred relative angle, and the second specifies the full width of the allowed range of torsion angles (both in degrees). This type of torsion constraint is “hard” because the torsion is never allowed to take values beyond the range defined. For example, “ hardtorcon 3 60. 10.” would constrain the third torsion to values between 55° and 65°. Parameter affecting torsional free energy torsdof [0, 0.3113] This specifies respectively the number and the coefficient of the torsional degrees of freedom (DOF) for the estimation of the change in free energy upon binding, DGbinding. For the purposes of AutoDock 3.0, the number of torsional DOF is the number of rotatable bonds in the ligand, excluding any torsions that rotate one or more hydrogen atoms, e.g. hydroxyls, amines, methyls. By default, the coefficient is 0.3113 kcal mol-1, although the user can override this as necessary. (Units: none; kcal mol-1). Parameters for ligand internal energies intnbp_coeffs Respectively: Cn; Cm; n; m. This command specifies the internal pairwise non-bonded energy parameters for flexible ligands, where: These parameters are needed even if no rotatable bonds were defined in the ligand-PDBQ file. They are only used in the internal energy calculations for the ligand and must be consistent with those used in calculating the grid maps. (Units: kcal mol-1 Ån; kcal mol-1 Åm; none; none, respectively). intnbp_r_eps Respectively: reqm; e; n; m, This command is an alternative way of specifying the internal pairwise non-bonded energy parameters for flexible ligands, where AutoDock calculates the pairwise atomic potential using: The first two arguments specify the equilibrium distance and well depth, epsilon, for the atom pair. The equilibrium separation has units of Å and the well depth, epsilon, units of kcal mol-1. The integer exponents n and m must be specified too. Obviously, n _ m. (Units: Å; kcal mol-1; none; none, respectively). intelec (Optional) Internal ligand electrostatic energies will be calculated; the products of the partial charges in each non-bonded atom pair are pre-calculated, and output. Note that this is only relevant for flexible ligands. Parameters for simulated annealing searches rt0 [500. cal mol-1]. Initial “annealing temperature”; this is actually the absolute temperature multiplied by the gas constant R. R = 8.314 J mol-1 K-1 = 1.987 cal mol-1 K-1. (Units: cal mol-1.) rtrf Annealing temperature reduction factor, g [0.95 cycle-1]. See the equation at the bottom of page 5. At the end of each cycle, the annealing temperature is multiplied by this factor, to give that of the next cycle. This must be positive but < 1 in order to cool the system. Gradual cooling is recommended, so as to avoid “simulated quenching”, which tends to trap systems into local minima. linear_schedule schedule_linear linsched schedlin These keywords are all synonymous, and instruct AutoDock to use a linear or arithmetic temperature reduction schedule during Monte Carlo simulated annealing. Unless this keyword is given, a geometric reduction schedule is used, according to the rtrf parameter just described. If the linear schedule is requested, then any rtrf parameters will be ignored. The first simulated annealing cycle is carried out at the annealing temperature rt0. At the end of each cycle, the temperature is reduced by (rt0/cycles). The advantage of the linear schedule is that the system samples evenly across the temperature axis, which is vital in entropic calculations. Geometric temperature reduction schedules on the other hand, under-sample high temperatures and over- sample low temperatures. runs [10] Number of automated docking runs. cycles [50] Number of temperature reduction cycles. accs [100] Maximum number of accepted steps per cycle. rejs [100] Maximum number of rejected steps per cycle. select [m] State selection flag. This character can be either m for the minimum state, or l for the last state found during each cycle, to begin the following cycle. trnrf [1.0] Per-cycle reduction factor for translations. quarf [1.0] Per-cycle reduction factor for quaternions. dihrf Per-cycle reduction factor for dihedrals [1.]. Parameter to set the amount of output outlev [1] Diagnostic output level. For SA (simulated annealing): 0 = no output, 1 = minimal output, 2 = full state output at end of each cycle; 3 = detailed output for each step. For GA and GA-LS (genetic algorithm-local search): 0 = minimal output, 1 = write minimum, mean, and maximum of each state variable at the end of every generation. Use “outlev 1” for SA, and “outlev 0” for GA and GA-LS. If you use “outlev 1” with GA-LS, you will generate very large log files. Parameters for trajectory output during SA dockings trjfrq [0] Output frequency, n, for trajectory of ligand, in steps. If n = 0, then no trajectory states will be output; otherwise, every nth state will be output. The state consists of 7 floats describing the x,y,z translation, the x,y,z components of the quaternion unit vector, the angle of rotation about the quaternion axis; and any remaining floats describing the torsions, in the same order as described in the input ligand PDBQ file). trjbeg [1] Begin sampling states for trajectory output at the cycle with this value. trjend [50] End trajectory output at this cycle. trjout [lig.trj] Trajectory filename. AutoDock will write out state variables to this file every “trjfrq” steps. Use the “traj” command in AutoDock’s command mode to convert this trajectory of state-variables into a series of PDB frames. The “traj” command is described in § “Using the Command Mode in AutoDock”; see also § “Trajectory Files”. trjsel [E] Trajectory output flag, can be either ‘A’ or ‘E’; the former outputs only accepted steps, while the latter outputs either accepted or rejected steps. watch (Optional) Creates a “watch” file for real-time monitoring of an in-progress simulated annealing job. This works only if the “trjfrq” parameter is greater than zero. The watch file will be in PDB format, so give a “.pdb” extension. This file has an exclusive lock placed on it, while AutoDock is writing to it. Once the file is closed, the file is unlocked. This can signal to a watching visualization program that the file is complete and can now be read in, for updating the displayed coordinates. This file is written at exactly the same time as the trajectory file is updated Parameter for energies of atoms outside the grid extnrg [1000.] External grid energy assigned to any atoms that stray outside the volume of the grid during a docking. Units: kcal mol-1. Parameter for initializing the ligand in SA e0max [0., 10000] This is only used by the simulated annealing method. This keyword stipulates that the ligand’s initial state cannot have an energy greater than the first value, nor can there be more than the second value’s number of retries. Typical energy values range from 0 to 1000 kcal/mol. If the initial energy exceeds this value, a new random state is generated and tested. This process is iterated until the condition is satisfied. This can be particularly useful in preventing runs starting in exceptionally high energy regions. In such cases, the ligand can get trapped because it is unable to take a long enough translational jump. In those grids were the ligand is small enough to fit into the low energy regions with ease, there will not be many iterations before a favorable location is found. But in highly constrained grids, with large ligands, this initialization loop may run almost indefinitely. Parameters for cluster analysis of docked conformations rmsref The root mean square deviation (rmsd) of the docked conformations will be calculated with respect to the coordinates in the PDB or PDBQ file specified here. This is useful when the experimentally determined complex conformation of the ligand is known. The order of the atoms in this file must match that in the input PDBQ file given by the move command. These values of rmsd will be output in the last column of the final PDBQ records, after the clustering has been performed. rmstol [0.5Å] rms deviation tolerance for cluster analysis or ‘structure binning’ , carried out after multiple docking runs. If two conformations have an rms less than this tolerance, they will be placed in the same cluster. The structures are ranked by energy, as are the clusters. The lowest energy representative from each cluster is output in PDBQ format to the log file. To keep the ligand’s residue number in the input PDBQ file, use the ‘-k’ flag; otherwise the clustered conformations are numbered incrementally from 1. (Units: Å). rmsnosym When more than one run is carried out in a given job, cluster analysis or ‘structure binning’ will be performed, based on structural rms difference, ranking the resulting families of docked conformations in order of increasing energy. The default method for structure binning allows for atom similarity, as in a tertiary-butyl which can be rotated by +/-120°, but in other cases it may be desirable to bypass this similar atom type checking and calculate the rms on a one-for-one basis. The symmetry checking algorithm scans all atoms in the reference structure, and selects the nearest atom of identical atom type to be added to the sum of squares of distances. This works well when the two conformations are very similar, but this assumption breaks down when the two conformations are translated significantly. Symmetry checking can be turned off using the rmsnosym command; omit this command if you still want symmetry checking. Parameters for re-clustering the results of several jobs cluster (Clustering multi-job output only.) AutoDock will go into ‘cluster mode’. Use this command only to perform cluster analysis on the combined output, , of several jobs. This command can be very useful when many jobs have been distributed to several machines and run in ‘parallel’. The docking parameter file will need the following keywords: rmstol and types; and optionally write_all_cluster_members and/or rmsnosym. It is necessary to grep the USER lines along with the ATOM records, since AutoDock parses the these lines to determine what the energy of that particular conformation was. For more information, see the example DPF files given later. write_all_cluster_members (Clustering multi-job output only.) This command is used only with the cluster command, to write out all members of each cluster instead of just the lowest energy from each cluster. This affects the cluster analysis PDBQ output at the end of each job. Parameters for genetic algorithm, Lamarckian GA and evolutionary programming searches ga_pop_size [50] This is the number of individuals in the population. Each individual is a coupling of a genotype and its associated phenotype. Usually, this number is fixed throughout the run. Typical values range from 50 to 200. ga_num_evals [250000] This is the maximum number of energy evaluations that a GA run should make. ga_num_generations [27000] This is the maximum number of generations that a GA or LGA run should last. ga_elitism [1] This is used in the selection mechanism of the GA. This is the number of top individuals that are guaranteed to survive into the next generation. ga_mutation_rate [0.02] This is a floating point number from 0 to 1, representing the probability that a particular gene is mutated. This parameter is typically small. ga_crossover_rate [0.80] This is a floating point number from 0 to 1 denoting the crossover rate. Crossover rate is the expected number of pairs in the population that will exchange genetic material. Setting this value to 0 turns the GA into the evolutionary programming (EP) method, but EP would probably require a concomitant increase in the ga_mutation_rate in order to be effective. ga_window_size [10] This is the number of preceding generations to take into consideration when deciding the threshold for the worst individual in the current population. ga_cauchy_alpha [0] ga_cauchy_beta [1] These are floating point parameters used in the mutation of real number genes. They correspond to the alpha and beta parameters in a Cauchy distribution. Alpha roughly corresponds to the mean, and beta to something like the variance of the distribution. It should be noted, though, that the Cauchy distribution doesn’t have finite variance. For the mutation of a real valued gene, a Cauchy deviate is generated and then added to the original value. Command to set genetic algorithm parameters set_ga This command sets the global optimizer to be a genetic algorithm [GA]. This is required to perform a GA search. This passes any ’ga_’ parameters specified before this line to the global optimizer object. If this command is omitted, or it is given before the ’ga_’ parameters, your choices will not take effect, and the default values for the optimizer will be used. To use the traditional genetic algorithm, do not specify the local search parameters, and do not use the “set_sw1” or “set_psw1” commands. To use the Lamarckian genetic algorithm, you must also specify the parameters for local search, and then issue either the ’set_sw1’ or ’set_psw1’ command. The former command uses the strict Solis and Wets local search algorithm, while the latter uses the pseudo-Solis and Wets algorithm: see earlier for details about how they differ. Parameters for local search sw_max_its [50] This is the maximum number of iterations that the local search procedure apply to the phenotype of any given individual. This is an unsigned integer. In Bill’s experiments, he used a combination of iterations and function evaluations. It seems to me, that a value around 30 should be fine. sw_max_succ [4] This is the number of successes in a row before a change is made to the rho parameter in Solis & Wets algorithms. This is an unsigned integer and is typically around four. sw_max_fail [4] This is the number of failures in a row before Solis & Wets algorithms adjust rho. This is an unsigned integer and is usually around four. sw_rho [1.0] This is a parameter of the Solis & Wets algorithms. It defines the initial variance, and specifies the size of the local space to sample. sw_lb_rho [0.01] This is the lower bound on rho, the variance for making changes to genes (i.e. translations, orientation and torsions). rho can never be modified to a value smaller than “sw_lb_rho”. ls_search_freq [0.06] This is the probability of any particular phenotype being subjected to local search. Commands to choose and set the local search method Both of these commands, ’set_sw1’ and ’set_psw1’, pass any ’sw_’ parameters set before this line to the local searcher. If you forget to use this command, or give it before the ’sw_’ keywords, your choices will not take effect, and the default values for the optimizer will be used. set_sw1 Instructs AutoDock to use the classical Solis and Wets local searcher, using the method of uniform variances for changes in translations, orientations and torsions. set_psw1 Instructs AutoDock to use the pseudo-Solis and Wets local searcher. This method maintains the relative proportions of variances for the translations in Å and the rotations in radians. These are typically 0.2 Å and 0.087 radians to start with, so the variance for translations will always be about 2.3 times larger than that for the rotations (i.e. orientation and torsions). Commands to perform automated docking simanneal This command instructs AutoDock to do the specifed number of docking runs using the simulated annealing (SA) search engine. This uses the value set by the “runs” keyword as the number of SA docking runs to carry out. All relevant parameters for the simulated annealing job must be set first. These are indicated above by [SA] in each keyword description. do_local_only This keyword instructs AutoDock to carry out only the local search of a global-local search; the genetic algorithm parameters are ignored, with the exception of the population size. This is an ideal way of carrying out a minimization using the same force field as is used during the dockings. The “ga_run” keyword should not be given. The number after the keyword determines how many dockings will be performed. do_global_only This keyword instructs AutoDock to carry out dockings using only a global search, i.e. the traditional genetic algorithm. The local search parameters are ignored. The “ga_run” keyword should not be given. The number after the keyword determines how many dockings will be performed. ga_run [10] This command invokes the new hybrid, Lamarckian genetic algorithm search engine, and performs the requested number of dockings. All appropriate parameters must be set first: these are listed above by “ga_”. Command to perform clustering of docked conformations analysis This performs a cluster analysis on results of a docking, and outputs the results to the log file. The docked conformations are sorted in order of increasing energy, then compared by root mean square deviation. If the conformer is within the “rmstol” threshold, it is placed into the same cluster. A histogram is printed showing the number in each cluster, and if more than one member, the cluster’s mean energy. Furthermore, a table is printed to the docking log file of cluster rmsd and reference rmsd values. Example Parameter Files AutoGrid GPF An example AutoGrid parameter file is given below: _____________________________________________________________________________ _ receptor 3ptb.pdbqs #macromolecule gridfld 3ptb.maps.fld #grid_data_file npts 60 60 60 #num.grid points in xyz spacing .375 #spacing (Angstroms) gridcenter -1.853 14.311 16.658 #xyz-coordinates or ’auto" types CANH #atom type names smooth 0.500 #store minimum energy within radius (Angstroms) map 3ptb.C.map #filename of grid map nbp_r_eps 4.00 0.0222750 12 6 #C-C lj nbp_r_eps 3.75 0.0230026 12 6 #C-N lj nbp_r_eps 3.60 0.0257202 12 6 #C-O lj nbp_r_eps 4.00 0.0257202 12 6 #C-S lj nbp_r_eps 3.00 0.0081378 12 6 #C-H lj nbp_r_eps 3.00 0.0081378 12 6 #C-H lj nbp_r_eps 3.00 0.0081378 12 6 #C-H lj sol_par 12.77 0.6844 #C atomic fragmental volume, solvation param. constant 0.000 #C grid map constant energy map 3ptb.A.map #filename of grid map nbp_r_eps 4.00 0.0222750 12 6 #A-C lj nbp_r_eps 3.75 0.0230026 12 6 #A-N lj nbp_r_eps 3.60 0.0257202 12 6 #A-O lj nbp_r_eps 4.00 0.0257202 12 6 #A-S lj nbp_r_eps 3.00 0.0081378 12 6 #A-H lj nbp_r_eps 3.00 0.0081378 12 6 #A-H lj nbp_r_eps 3.00 0.0081378 12 6 #A-H lj sol_par 10.80 0.1027 #A atomic fragmental volume, solvation param. constant 0.000 #A grid map constant energy map 3ptb.N.map #filename of grid map nbp_r_eps 3.75 0.0230026 12 6 #N-C lj nbp_r_eps 3.50 0.0237600 12 6 #N-N lj nbp_r_eps 3.35 0.0265667 12 6 #N-O lj nbp_r_eps 3.75 0.0265667 12 6 #N-S lj nbp_r_eps 2.75 0.0084051 12 6 #N-H lj nbp_r_eps 2.75 0.0084051 12 6 #N-H lj nbp_r_eps 2.75 0.0084051 12 6 #N-H lj sol_par 0.00 0.0000 #N atomic fragmental volume, solvation param. constant 0.000 #N grid map constant energy map 3ptb.H.map #filename of grid map nbp_r_eps 3.00 0.0081378 12 6 #H-C lj nbp_r_eps 2.75 0.0084051 12 6 #H-N lj nbp_r_eps 1.90 0.3280000 12 10 #H-O hb nbp_r_eps 2.50 0.0656000 12 10 #H-S hb nbp_r_eps 2.00 0.0029700 12 6 #H-H lj nbp_r_eps 2.00 0.0029700 12 6 #H-H lj nbp_r_eps 2.00 0.0029700 12 6 #H-H lj sol_par 0.00 0.0000 #H atomic fragmental volume, solvation param. constant 0.118 #H grid map constant energy elecmap 3ptb.e.map #electrostatic potential map dielectric -0.1146 #<0,distance-dep.diel; >0,constant #fmap 3ptb.f.map #floating grid _________________________________________________________________ Note how hydrogen bonding is defined for oxygens. If a line in the parameter file contains a ‘10’ in the fourth column, AutoGrid will treat this atom-pair as hydrogen bonding. So in the example above, the last 3 lines in the “mcp2_O.map” block will be treated as hydrogen bonds. AutoGrid scans for any polar hydrogens in the macromolecule. The vector from the hydrogen- donor, along with the vector from the probe-atom at the current grid point, are used to calculate the directional attenuation of the hydrogen bond. In this example, AutoGrid will calculate H- bonds between O-H, O-X and O-M. AutoDock DPF Some examples of commented AutoDock parameter files are given below. Example 1: Docking using Monte Carlo Simulated Annealing In this case, the ligand file ‘xk263pm3.pdbq’ has been defined such that it contains 10 rotatable bonds. The docking will be sampled every 7500 steps, from cycle 45 to cycle 50. Either accepted or rejected states will be output. The trajectory file ‘xk263pm3.trj’ will hold the state information required to generate the coordinates later on. The external grid energy is set to 0.0, which can allow greater freedom for ligand rotations during docking. _____________________________________________________________________________ _ seed random types CNOH # atom type names fld 4phv.nbc_maps.fld # grid data file map 4phv.nbc_C.map # C-atomic affinity map map 4phv.nbc_N.map # N-atomic affinity map map 4phv.nbc_O.map # O-atomic affinity map map 4phv.nbc_H.map # H-atomic affinity map map 4phv.nbc_e.map # electrostatics map move xk263pm3.pdbq # ligand about -5.452 -8.626 -0.082 # ligand center tran0 -5.452 -8.626 -0.082 # initial coordinates/A quat0 1. 0. 0. 0. # initial quaternion:unit-vector(qx,qy,qz);angle/deg(qw) ndihe 10 # number of rotatable bonds dihe0 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. # initial dihedrals/deg tstep 0.2 # translation step/A qstep 5. # quaternion step/deg dstep 5. # torsion step/deg trnrf 1. # trans reduction factor/per cycle quarf 1. # quat reduction factor/per cycle dihrf 1. # tors reduction factor/per cycle intnbp_coeffs 1272653.000 1127.684 12 6 # C-C internal energy non-bond parameters intnbp_coeffs 610155.100 783.345 12 6 # C-N internal energy non-bond parameters intnbp_coeffs 588883.800 633.754 12 6 # C-O internal energy non-bond parameters intnbp_coeffs 88604.240 226.910 12 6 # C-H internal energy non-bond parameters intnbp_coeffs 266862.200 546.765 12 6 # N-N internal energy non-bond parameters intnbp_coeffs 249961.400 445.918 12 6 # N-O internal energy non-bond parameters intnbp_coeffs 39093.660 155.983 12 6 # N-H internal energy non-bond parameters intnbp_coeffs 230584.400 368.677 12 6 # O-O internal energy non-bond parameters intnbp_coeffs 38919.640 124.049 12 6 # O-H internal energy non-bond parameters intnbp_coeffs 1908.578 46.738 12 6 # H-H internal energy non-bond parameters rt0 500. # initial RT rtrf 0.95 # RT reduction factor/per cycle runs 10 # number of runs cycles 50 # cycles accs 100 # steps accepted rejs 100 # steps rejected select m # minimum or last outlev 1 # diagnostic output level rmstol 0.5 # cluster tolerance/A trjfrq 7500 # trajectory frequency trjbeg 45 # start trj output at cycle trjend 50 # end trj output at cycle trjout xk263pm3.trj # trajectory file trjsel E # A=acc only;E=either acc or rej extnrg 0.0 # external grid energy e0max 0.0 # maximum allowable energy to start a run simanneal # perform automated docking using simulated annealing analysis # perform a ranked cluster analysis _____________________________________________________________________________ _ Example 2: Clustering Many Dockings The next example DPF shows how to use the cluster mode in AutoDock. The PDBQ files containing the final docked conformations have been extracted from the AutoDock log files (using the UNIX grep command), and stored together in the file “vac1.new.dlg.pdbq”. You can extract the “DOCKED:” records during the dockings, or after the dockings have finished. For example: % egrep ’^DOCKED: ’ vac1.*.dlg | sed ’s/^DOCKED: //’ > vac1.grouped.dlg.pdbq or: % egrep ’^ATOM |^HETATM|^REMARK|^USER ’ vac1.*.dlg > vac1.grouped.dlg.pdbq The tolerance for the positional rms deviation is set to 1.5Å, so only conformations with this rms deviation or less will be placed in the same cluster. All conformations will be written out, instead of just the lowest energy representative from each conformationally distinct cluster. You may include the rmsnosym command, if you do not wish to use symmetry checking while clustering. Also, you must finish the DPF with the analysis command, to instruct AutoDock to perform the clustering and write out the histogram of docked conformations. _____________________________________________________________________________ _ types CANOH # atom_type_names rmstol 1.5 # cluster_tolerance/A write_all # write all conformations in a cluster cluster vac1.new.dlg.pdbq # structure binning analysis # do cluster analysis on results ______________________________________________________________________________ Example 3: Docking Using the Lamarckian Genetic Algorithm (LGA) This DPF shows how to set up a docking using the genetic algorithm (GA) in combination with the pseudo-Solis and Wets local search algorithm (psw1). This is also known as the Lamarckian Genetic Algorithm or LGA. ______________________________________________________________________________ seed time pid # for random number generator types CANH # atom type names fld 3ptb.maps.fld # grid data file map 3ptb.C.map # C-atomic affinity map map 3ptb.A.map # A-atomic affinity map map 3ptb.N.map # N-atomic affinity map map 3ptb.H.map # H-atomic affinity map map 3ptb.e.map # electrostatics map move benA.pdbq # small molecule about -1.853 14.311 16.658 # small molecule center tran0 random # initial coordinates/A or "random" quat0 random # initial quaternion or "random" ndihe 0 # number of initial torsions dihe0 random # initial torsions torsdof 0 0.3113 # num. non-H tors.degrees of freedom & coeff. tstep 0.2 # translation step/A qstep 5. # quaternion step/deg dstep 5. # torsion step/deg trnrf 1. # trans reduction factor/per cycle quarf 1. # quat reduction factor/per cycle dihrf 1. # tors reduction factor/per cycle intnbp_r_eps 4.00 0.0222750 12 6 #C-C lj intnbp_r_eps 4.00 0.0222750 12 6 #C-A lj intnbp_r_eps 3.75 0.0230026 12 6 #C-N lj intnbp_r_eps 3.00 0.0081378 12 6 #C-H lj intnbp_r_eps 4.00 0.0222750 12 6 #A-A lj intnbp_r_eps 3.75 0.0230026 12 6 #A-N lj intnbp_r_eps 3.00 0.0081378 12 6 #A-H lj intnbp_r_eps 3.50 0.0237600 12 6 #N-N lj intnbp_r_eps 2.75 0.0084051 12 6 #N-H lj intnbp_r_eps 2.00 0.0029700 12 6 #H-H lj outlev 1 # diagnostic output level rmstol 0.5 # cluster tolerance/A rmsref benA.pdbq # reference structure for RMS calc. write_all # write all conformations in a cluster extnrg 1000. # external grid energy e0max 0. 10000 # max. allowable initial energy, max. num. retries ga_pop_size 50 # number of individuals in population ga_num_evals 150000 # maximum number of energy evaluations ga_num_generations 27000 # maximum number of generations ga_elitism 1 # num. of top individuals that automatically survive ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.80 # rate of crossover ga_window_size 10 # num. of generations for picking worst individual ga_cauchy_alpha 0 # ~mean of Cauchy distribution for gene mutation ga_cauchy_beta 1 # ~variance of Cauchy distribution for gene mutation set_ga # set the above parameters for GA sw_max_its 300 # number of iterations of Solis & Wets local search sw_max_succ 4 # number of consecutive successes before changing rho sw_max_fail 4 # number of consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.06 # probability of performing local search on an indiv. set_psw1 # set the above pseudo-Solis & Wets parameters ga_run 10 # do this many hybrid GA-LS runs analysis # do cluster analysis on results _____________________________________________________________________________ _ AutoDock References Primary References AutoDock 3.0 Morris, G. M., Goodsell, D. S., Halliday, R.S., Huey, R., Hart, W. E., Belew, R. K. and Olson, A. J. (1998), J. Computational Chemistry, 19: 1639-1662. "Automated Docking Using a Lamarckian Genetic Algorithm and and Empirical Binding Free Energy Function". ABSTRACT: A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the free energy change upon binding. Interestingly, this method applies a Lamarckian model of genetics, in which environmental adaptations of an individual’s phenotype are reverse transcribed into its genotype and become heritable traits (sic). We consider three search methods, Monte Carlo simulated annealing, a traditional genetic algorithm, and the Lamarckian genetic algorithm, and compare their performance in dockings of seven protein-ligand test systems having known three dimensional structure. We show that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AutoDock, and that the Lamarckian genetic algorithm is the most efficient, most reliable and most successful of the three. The empirical free energy function was calibrated using a set of 30 structurally-known protein-ligand complexes with experimentally-determined binding constants. Linear regression analysis of the observed binding constants in terms of a wide variety of structure-derived molecular properties was performed. The final model had a residual standard error of 9.11 kJ mol-1 (2.177 kcal mol-1) and was chosen as the new energy function. The new search methods and empirical free energy function are available in AutoDock version 3.0. AutoDock 2.4 Morris, G. M., Goodsell, D. S., Huey, R. and Olson, A. J. (1996), J. Computer-Aided Molecular Design, 10: 293-304. "Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4". ABSTRACT: AutoDock 2.4 predicts the bound conformations of a small, flexible ligand to a nonflexible macromolecular target of known structure. The technique combines simulated annealing for conformation searching with a rapid grid-based method of energy evaluation based on the AMBER force field. AutoDock has been optimized in performance without sacrificing accuracy; it incorporates many enhancements and additions, including an intuitive interface. We have developed a set of tools for launching and analyzing many independent docking jobs in parallel on a heterogeneous network of UNIX-based workstations. This paper describes the current release, and the results of a suite of diverse test systems. We also present the results of a systematic investigation into the effects of varying simulated-annealing parameters on molecular docking. We show that even for ligands with a large number of degrees of freedom, root-mean-square deviations of less than 1 A from the crystallographic conformation are obtained for the lowest-energy dockings, although fewer dockings find the crystallographic conformation when there are more degrees of freedom. AutoDock 1.0 Goodsell, D. S. and Olson, A. J. (1990), Proteins: Str. Func. and Genet., 8: 195-202. "Automated Docking of Substrates to Proteins by Simulated Annealing". Reviews of Applications Goodsell, D. S., Morris, G. M. and Olson, A. J. (1996), J. Mol. Recognition, 9: 1-5. "Docking of Flexible Ligands: Applications of AutoDock". Selected Applications and Citations of AutoDock Minke, W.E., Diller, D.J., Hol, W.G., and Verlinde C. L. (1999), J. Med. Chem., 42: 1778- 1788. "The role of waters in docking strategies with incremental flexibility for carbohydrate derivatives: heat-labile enterotoxin, a multivalent test case". Laederach, A., Dowd, M.K., Coutinho, P.M., and Reilly, P.J. (1999), Proteins:Structure, Function and Genetics, 37:166-175. "Automated Docking of Maltose, 2-Deoxymaltose, and Maltotetraose into the Soybean beta-Amylase Active Site". Matias, P. M., Saraiva, L. M., Soares, C. M., Coelho, A. V., LeGall, J., and Armenia Carrondo, M. (1999) JBIC, 4: 478-494. "Nine-haem cytochrome c from Desulfovibrio desulfuricans ATCC 27774: primary sequence determination, crystallographic refinement at 1.8 Å and modelling studies of its interaction with the tetrahaem cytochrome c3". Bitomsky, W. and Wade, R. C. (1999), J. Am. Chem. Soc., 121: 3004-3013. "Docking of Glycosaminoglycans to Heparin-Binding Proteins: Validation for aFGF, bFGF, and Antithrombin and Application to IL-8". Lorber, D. M. (1999), Chemistry & Biology, 6: R227-R228. "Computational drug design". Rao, M. S. and Olson, A. J. (1999), Proteins:Structure, Function and Genetics, 34: 173-83. "Modelling of factor Xa-inhibitor complexes: a computational flexible docking approach". Heine, A., Stura, E.A., Yli-Kauhaluoma, J.T., Gao, C., Deng, Q., Beno, B.R., Houk, K.N., Janda, K.D., and Wilson, I.A. (1998), Science, 279: 1934-1940. "An antibody exo Diels-Alderase inhibitor complex at 1.95 Å resolution". Coutinho, P. M., Dowd, M. K., Reilly, P. J., (1998), Industrial & Engineering Chemistry Research, 37: 2148-2157."Automated Docking of -(1,4)- and -(1,6)-Linked Glucosyl Trisaccharides in the Glucoamylase Active Site." Lozano, J. J., Lopez-de-Brinas, E., Centeno, N.B., Guigo, R. and Sanz, F. (1997), J. Computer-Aided Molecular Design, 11: 395-408. "Three-dimensional modelling of human cytochrome P450 1A2 and its interaction with caffeine and MeIQ". Mahmoudian, M. (1997), J. Molecular Graphics & Modelling, 15:149-153. "The cannabinoid receptor: Computer-aided molecular modeling and docking of ligand". Coutinho, P. M., Dowd, M. K. and Reilly, P. J. (1997), Proteins: Str. Func. and Genet., 28:162- 173. "Automated Docking of Glucosyl Disaccharides in the Glucoamylase Active Site". Coutinho, P. M., Dowd, M. K. and Reilly, P. J. (1997), Proteins: Str. Func. and Genet., 27:235- 248. "Automated Docking of Monosaccharide Substrates and Analogues and Melthyl alpha- Acarviosinide in the Glucoamylase Active Site". Neurath, A. R., Jiang, S., Strick, K. L., Li, Y.-Y., and Debnath, A. K. (1996), Nature Medicine, 2:230-234. "Bovine beta-lactoglobulin modified by 3-hydroxyphthalic anhydride blocks the CD4 cell receptor for HIV". Gamper AM, Winger RH, Liedl KR, Sotriffer CA, Varga JM, Kroemer RT, Rode BM. (1996), J. Med. Chem., 39, 3882-3888. "Comparative molecular field analysis of haptens docked to the multispecific antibody IgE". Sotriffer, C. A., Liedl, K. R., Winger, R. H., Gamper, A. M., Kroemer, R. T., Linthicum, D. S., Rode, B.-M. and Varga, J. M. (1996) Molecular Immunology, 33: 129-144. "Heteroligation of a mouse monoclonal IgE antibody (La2) with small molecules, analysed by computer-aided automated docking". Zhang, T. and Koshland, D. E. (1995 ), Protein Science, 4: 84-92. "Modeling substrate binding in Thermus thermophilus isopropylmalate dehydrogenase". Kedishvili, N. Y., Bosron, W. F., Stone, C. L., Hurley, T.D., Peggs, C. F., Thomasson, H. R., Popov, K. M., Carr, L. G., Edenberg, H. J. and Li, T.-K. (1995) J. Biol. Chem., 270: 3625-3630. "Expression and kinetic characterization of recombinant human stomach alcohol dehydrogenase". Stone, C. L., Hurley, T. D., Peggs, C. F., Kedishvili, N. Y., Davis, G. J., Thomasson, H. R., Li, T.-K. and Bosron, W. F. (1995) Biochemistry, 34: 4008-4014. "Cimetidine inhibition of human gastric and liver alcohol dehydrogenase isoenzymes: identification of inhibitor complexes by kinetic and molecular modeling". Tummino, P. J., Ferguson, D., Jacobs, C. M ., Tait, B., Hupe, L., Lunney, E. and Hupe, D. (1995) Arch. Biochem. Biophys., 316: 523-528. "Competitive inhibition of HIV-1 protease by biphenyl carboxylic acids". Friedman, A. R., Roberts, V. A. and Tainer, J. A. (1994) Proteins: Str. Func. and Genet., 20: 15-24. "Predicting molecular interactions and inducible complementarity: fragment docking of Fab-peptide complexes". Lunney, E. A., Hagen, S. E., Domagala, J. M., Humblet, C., Kosinski, J., Tait, B. D., Warmus, J. S., Wilson, M., F erguson, D., Hupe, D., Tummino, P. J., Baldwin, E. T., Bhat, T. N., Liu, B. and Erickson, J. W. (1994) J. Med. Chem., 37 : 2664-2677. "A novel nonpeptide HIV-1 protease inhibitor: elucidation of the binding modes and its application in the design of related analogs". Vara Prasad, J. V. N., Para, K.S., Ortwine, D. F., Dunbar, Jr., J. B., Ferguson, D., Tummino, P. J., Hupe, D., Tait, B. D., Domagala, J. M., Humblet, C., Bhat, T. N., Liu, B., Guerin, D. M. A., Baldwin, E. T., Erickson, J. W. and Sawyer, T. K. (1994) J. Am. Chem. Soc., 116: 6989-6990. "Novel series of achiral, low molecular weight, and potent HIV-1 protease inhibitors". Stoddard, B. L. and Koshland, Jr., D. E. (1993) Proc. Natl. Acad. Sci. USA 90: 1146-1153. "Molecular recognition analyzed by docking simulations: The aspartate receptor and isocitrate dehydrogenase from Escherichia coli". Jeffery, C. J. and Koshland, Jr., D. E. (1993) Protein Science 2: 559-566. "Three-dimensional structural model of the serine receptor ligand binding domain". Goodsell, D. S., Lauble, H., Stout, C. D. and Olson, A. J. (1993) Proteins: Str. Func. and Genet., 17: 1-10. "Automated Docking in Crystallography: Analysis of the Substrates of Aconitase". Stoddard, B.L. and Koshland, Jr., D.E. (1992) Nature, 358: 774-776. "Prediction of a receptor protein complex using a binary docking method". Web publications Lunney, E. (1995) Network Science, 1: http://www.netsci.org/Science/Cheminform/ feature01.html. "Structure-Based Design and Two Aspartic Proteases".  Goodsell, D.S. & Olson, A.J. (1990) “Automated Docking of Substrates to Proteins by Simulated Annealing”, Proteins: Str. Func. Genet., 8, 195-202.  Morris, G. M., Goodsell, D. S., Huey, R. and Olson, A. J. (1996), "Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4", J. Computer-Aided Molecular Design, 10: 293-304.  Morris, G. M., Goodsell, D. S., Halliday, R.S., Huey, R., Hart, W. E., Belew, R. K. and Olson, A. J. (1998), "Automated Docking Using a Lamarckian Genetic Algorithm and and Empirical Binding Free Energy Function", J. Computational Chemistry, 19: 1639-1662.  Goodford, P.J. (1985) “A Computational Procedure for Determining Energetically Favorable Binding Sites on Biologically Important Macromolecules”, J. Med. Chem., 28, 849-857.  Sharp, K., Fine, R. & Honig, B. (1987) Science, 236, 1460-1463.  Allison, S.A., Bacquet, R.J., & McCammon, J. (1988) Biopolymers, 27, 251-269.  Goodsell, D.S. & Olson, A.J. (1990) “Automated Docking of Substrates to Proteins by Simulated Annealing”, Proteins: Str. Func. Genet., 8, 195-202.  Goodsell, D.S., Lauble, H., Stout, C.D & Olson, A.J. (1993) “Automated Docking in Crystallography: Analysis of the Substrates of Aconitase”, Proteins: Str. Func. Genet., 17, 1-10.  Stoddard, B.L. & Koshland, D.E. (1992) “Prediction of a receptor protein complex using a binary docking method.”, Nature, 358 (6389), 774-776.  William Hart’s doctoral thesis describes this hybrid global-local method, and can be found on the World Wide Wed at “http://www.cs.sandia.gov/~wehart/abstracts_html/thesis.html”.  F.J. Solis and R.J.-B. Wets. (1981) “Minimization by random search techniques”, Mathematical Operations Research, 6, 19-30.  P. L’Ecuyer and S. Cote. (1991) “Implementing a Random Number Package with Splitting Facilities”, ACM Transactions on Mathematical Software, 17, 98-111  van der Waals, J. H. (1908) Lehrbuch der Thermodynamik, Mass and Van Suchtelen, Leipzig, Part 1  Bashford, D. and Gerwert, K. (1992) “Electrostatic calculations of the pKa values of ionizable groups in bacteriorhodopsin”, J. Mol. Biol., 224, 473-486; Bashford, D. and Karplus, M. (1990) “pKas of ionizable groups in proteins - atomic detail from a continuum electrostatic model.”, Biochemistry, 29, 10219-10225; MEAD is available from Donald E. Bashford, Dept. Molecular Biology, Mail Drop MB1, The Scripps Research Institute, 10666 North Torrey Pines Road, La Jolla, CA 92037.  Gilson, M.K. and Honig, B. (1987) Nature, 330, 84-86; DELPHI is available from Biosym Technologies, 9685 Scranton Road, San Diego, CA 92121-2777, USA.  Mehler, E.L. and Solmajer, T. (1991) “Electrostatic effects in proteins: comparison of dielectric and charge models” Protein Engineering, 4, 903-910.  Biosym/MSI, 9685 Scranton Road, San Diego, California 92121-3752, USA.  Tripos Associates, Inc., 1699 South Hanley Road, Suite 303, St. Louis, Missouri 63144-2913, USA.  This contains the PDB records in addition to the partial atomic charges and atomic solvation parameters.  This contains the root atoms and the branches and torsions defining the rotatable bonds in the ligand, as well as the partial atomic charges.  The script deftors uses the program AutoTors to assign root atoms and torsions.  The stems differ because the grid parameter file is specific to the macromolecule only, but the docking parameter file is specific to both the ligand and the macromolecule. Therefore, try and keep the ligand and macromol filename stems short.  Shoemake, K. (1985) “Animating Rotation with Quaternion Curves” SIGGRAPH ‘85, 19, 245-254.  Stouten, P. F. W., Frömmel, C., Nakamura, H. and Sander, C. (1993). “An effective solvation term based on atomic occupancies for use in protein simulations”, Molecular Simulations, 10, 97-120.  “AVS” stands for “Application Visualization System”; AVS is a trademark of Advanced Visual Systems Inc., 300 Fifth Avenue, Waltham, MA 02154.  This grid map is not used in AutoDock 3.0; its utility is under investigation, and may be included in a later version. 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ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …ÔTable : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…ÔTable : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …ÔTable : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…ÔTable : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. 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ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. 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ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦ï§R…Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô. ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦8§ …Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…ÔTable .: ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…ÔTable .: 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ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô . ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô . ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô . ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô . ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô . ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô . ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô . ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦§<…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô Appendix : ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ펓–¡¢¤Ó/¥ä=¦N§ó…Ô . 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Morris, David S. Goodsell, Michael E. Pique, William “Lindy” Lindstrom, Ruth Huey, William E. Hart, Scott Halliday, Rik Belew and Arthur J. Olson  Modification date:  DATE \@ "MMMM DD, YYYY hh:mm AM/PM" April 15, 2009 01:10 PM AutoDock, AutoGrid, AutoDockTools, Copyright © 1991-2009 Contents Automated Docking Introduction Overview of the Method What’s New Theory Overview of the Free Energy Function Using AutoDock STEP 1: Preparing Coordinates Creating PDBQT files with AutoDockTools STEP 2: Running AutoGrid Creating grid parameter files with AutoDockTools STEP 3: Running AutoDock Creating docking parameter files with AutoDockTools STEP 4: Analyzing Results Information in the docking log file Analyzing docking results with AutoDockTools Appendix I: AutoDock File Formats PDBQT format for coordinate files AutoGrid Grid Parameter File: GPF Atomic Parameter File Grid Map File Grid Map Field File AutoDock Docking Parameter File: DPF Appendix II: AutoDock References Automated Docking Introduction AutoDock is an automated procedure for predicting the interaction of ligands with biomacromolecular targets. The motivation for this work arises from problems in the design of bioactive compounds, and in particular the field of computer-aided drug design. Progress in biomolecular x-ray crystallography continues to provide important protein and nucleic acid structures. These structures could be targets for bioactive agents in the control of animal and plant diseases, or simply key to the understanding of fundamental aspects of biology. The precise interaction of such agents or candidate molecules with their targets is important in the development process. Our goal has been to provide a computational tool to assist researchers in the determination of biomolecular complexes. In any docking scheme, two conflicting requirements must be balanced: the desire for a robust and accurate procedure, and the desire to keep the computational demands at a reasonable level. The ideal procedure would find the global minimum in the interaction energy between the substrate and the target protein, exploring all available degrees of freedom (DOF) for the system. However, it must also run on a laboratory workstation within an amount of time comparable to other computations that a structural researcher may undertake, such as a crystallographic refinement. In order to meet these demands a number of docking techniques simplify the docking procedure. AutoDock combines two methods to achieve these goals: rapid grid-based energy evaluation and efficient search of torsional freedom. This guide includes information on the methods and files used by AutoDock and information on use of AutoDockTools to generate these files and to analyze results. Getting Started with AutoDock AutoDock and AutoDockTools, the graphical user interface for AutoDock are available on the WWW at: http://autodock.scripps.edu/ The WWW site also includes many resources for use of AutoDock, including detailed Tutorials that guide users through worked examples: http://autodock.scripps.edu/faqs-help/tutorial AutoDock calculations are performed in several steps: 1) preparation of coordinate files using AutoDockTools, 2) precalculation of atomic affinities using AutoGrid, 3) docking of ligands using AutoDock, and 4) analysis of results using AutoDockTools. Step 1—Coordinate File Preparation. AutoDock4.1 is parameterized to use a model of the protein and ligand that includes polar hydrogen atoms, but not hydrogen atoms bonded to carbon atoms. An extended PDB format, termed PDBQT, is used for coordinate files, which includes atomic partial charges and atom types. The current AutoDock force field uses several atom types for the most common atoms, including separate types for aliphatic and aromatic carbon atoms, and separate types for polar atoms that form hydrogen bonds and those that do not. PDBQT files also include information on the torsional degrees of freedom. In cases where specific sidechains in the protein are treated as flexible, a separate PDBQT file is also created for the sidechain coordinates. In most cases, AutoDockTools will be used for creating PDBQT files from traditional PDB files. Step2—AutoGrid Calculation. Rapid energy evaluation is achieved by precalculating atomic affinity potentials for each atom type in the ligand molecule being docked. In the AutoGrid procedure the protein is embedded in a three-dimensional grid and a probe atom is placed at each grid point. The energy of interaction of this single atom with the protein is assigned to the grid point. AutoGrid affinity grids are calculated for each type of atom in the ligand, typically carbon, oxygen, nitrogen and hydrogen, as well as grids of electrostatic and desolvation potentials. Then, during the AutoDock calculation, the energetics of a particular ligand configuration is evaluated using the values from the grids. Step 3—Docking using AutoDock. Docking is carried out using one of several search methods. The most efficient method is a Lamarckian genetic algorithm (LGA), but traditional genetic algorithms and simulated annealing are also available. For typical systems, AutoDock is run several times to give several docked conformations, and analysis of the predicted energy and the consistency of results is combined to identify the best solution. Step 4—Analysis using AutoDockTools. AutoDockTools includes a number of methods for analyzing the results of docking simulations, including tools for clustering results by conformational similarity, visualizing conformations, visualizing interactions between ligands and proteins, and visualizing the affinity potentials created by AutoGrid. What’s New AutoDock 4.1 includes several enhancements over the methods available in AutoDock 3.0. Sidechain Flexibility. AutoDock 4.1 allows incorporation of limited sidechain flexibility into the receptor. This is achieved by separating the receptor into two files, and treating the rigid portion with the AutoGrid energy evaluation and treating the flexible portion with the same methods as the flexible ligand. Force Field. The AutoDock 4.1 force field is designed to estimate the free energy of binding of ligands to receptors. It includes an updated charge-based desolvation term, improvements in the directionality of hydrogen bonds, and several improved models of the unbound state. Expanded Atom Types. Parameters have been generated for an expanded set of atom types including halogens and common metal ions. Desolvation Model. The desolvation model is now parameterized for all supported atom types instead of just carbon. Because of this, the constant function in AutoGrid is no longer used, since desolvation of polar atoms is treated explicitly. The new model requires calculation of a new map in AutoGrid which holds the charge-based desolvation information. Unbound State. Several models are available for estimating the energetics of the unbound state, including an extended model and a model where the unbound state is assumed to be identical with the protein-bound state. For users of AutoDock 4.0, there are several changes in AutoDock 4.1: Default Unbound State. The default model for the unbound state has been changed from “extended” to “bound=unbound”. This is in response to persistent problems sterically-crowded ligands. The “extended” unbound state model is available in AutoDock 4.1 through use of the “unbound extended” keyword. Backwards Compatibility. We have made every attempt to ensure that docking parameter files generated for use in AutoDock 4.0 should be correctly run by AutoDock 4.1. Support AutoDock is distributed free of charge. There are some caveats, however. Firstly, since we receive limited funding to support the academic community of users, we cannot guarantee rapid (or even slow) response to queries on installation and use. While there is documentation, it may require at least some basic Unix abilities to install. If you still need help: (1) Ask your local system administrator or programming guru for help about compiling, using Unix/Linux, etc. (2) Consult the AutoDock web site, where you will find a wealth of information and a FAQ (Frequently Asked Questions) page with answers on AutoDock: http://autodock.scripps.edu/faqs-help (3) If you can’t find the answer to your problem, send your question to the AutoDock List (ADL). There are many seasoned users of computational chemistry software and some AutoDock users who may already know the answer to your question. You can find out more about the ADL on the web, at: http://mgldev.scripps.edu/mailman/listinfo/autodock (4) If you have tried (1), (2) and (3), and you still cannot find an answer, send email to goodsell@scripps.edu for questions about AutoGrid or AutoDock; or to rhuey@scripps.edu, for questions about AutoDockTools. Thanks for your understanding! E-mail addresses Arthur J. Olson, Ph.D. olson@scripps.edu David S. Goodsell, Ph.D. goodsell@scripps.edu Ruth Huey, Ph.D. rhuey@scripps.edu Fax: + (858) 784-2860 The Scripps Research Institute, Molecular Graphics Laboratory, Department of Molecular Biology, Mail Drop MB-5, 10550 North Torrey Pines Road, La Jolla, CA 92037-1000, U.S.A. Theory Overview of the Free Energy Function AutoDock 4.1 uses a semiempirical free energy force field to evaluate conformations during docking simulations. The force field was parameterized using a large number of protein-inhibitor complexes for which both structure and inhibition constants, or Ki, are known.  The force field evaluates binding in two steps. The ligand and protein start in an unbound conformation. In the first step, the intramolecular energetics are estimated for the transition from these unbound states to the conformation of the ligand and protein in the bound state. The second step then evaluates the intermolecular energetics of combining the ligand and protein in their bound conformation. The force field includes six pair-wise evaluations (V) and an estimate of the conformational entropy lost upon binding (DðSconf):  EMBED Equation.3  where L refers to the  ligand and P refers to the  protein in a ligand-protein docking calculation. Each of the pair-wise energetic terms includes evaluations for dispersion/repulsion, hydrogen bonding, electrostatics, and desolvation:  EMBED Equation.3  The weighting constants W have been optimized to calibrate the empirical free energy based on a set of experimentally-determined binding constants. The first term is a typical 6/12 potential for dispersion/repulsion interactions. The parameters are based on the Amber force field. The second term is a directional H-bond term based on a 10/12 potential. The parameters C and D are assigned to give a maximal well depth of 5 kcal/mol at 1.9Å for hydrogen bonds with oxygen and nitrogen, and a well depth of 1 kcal/mol at 2.5Å for hydrogen bonds with sulfur. The function E(t) provides directionality based on the angle t from ideal h-bonding geometry. The third term is a screened Coulomb potential for electrostatics. The final term is a desolvation potential based on the volume of atoms (V) that surround a given atom and shelter it from solvent, weighted by a solvation parameter (S) and and exponential term with distance-weighting factor sð=3.5Å. For a detailed presentation of these functions, please see our published reports, included in Appendix II. By default, AutoGrid and AutoDock use a standard set of parameters and weights for the force field. The parameter_file keyword may be used, however, to use custom parameter files. The format of the parameter file is described in the Appendix I.  Viewing Grids in AutoDockTools. The protein is shown on the left in white bonds, and the grid box is shown on the right side. The blue contours surround areas in the box that are most favorable for binding of carbon atoms, and the red contours show areas that favor oxygen atoms. A ligand is shown inside the box at upper right.  AutoDock Potentials. Examples of the four contributions to the AutoDock force field are shown in this graph. The dispersion/repulsion potential is for interaction between two carbon atoms. The hydrogen bond potential, which extends down to a minimum of about –2 kcal/mol, is shown for an oxygen-hydrogen interaction. The electrostatic potential is shown for interaction of two oppositely-charged atoms with a full atomic charge. The desolvation potential is shown for a carbon atom, with approximately 10 atoms displacing water at each distance. Using AutoDock STEP 1: Preparing Coordinates The first step is to prepare the ligand and receptor coordinate files to include the information needed by AutoGrid and AutoDock. These coordinate files are created in an AutoDock-specific coordinate file format, termed PDBQT, which includes: 1) Polar hydrogen atoms; 2) Partial charges; 3) Atom types; 4) Information on the articulation of flexible molecules. For a typical docking calculation, you will create a file of coordinates for the receptor, and a separate file of coordinates for the ligand. In dockings where selected amino acids in the receptor are treated as flexible, you will create a third file that includes the coordinates of the atoms in the flexible portions of the receptor. In a typical study, the user prepares coordinate files in several steps using AutoDockTools. The first two steps may be performed using the tools in the Edit menu of AutoDockTools, or with other molecular modeling programs: 1) Add hydrogen atoms to the molecule. 2) Add partial charges. Then, read the molecule into AutoDockTools using the Ligand (for the ligand) or Grid (for the receptor) menus, and create the PDBQT file: 3) Delete non-polar hydrogens and merge their charges with the carbon atoms. 4) Assign atom types, defining hydrogen bond acceptors and donors and aromatic and aliphatic carbon atoms. 5) Choose a root atom that will act as the root for the torsion tree description of flexibility. 6) Define rotatable bonds and build the torsion tree. There are a few things to keep in mind during this process: AutoDockTools and PMV currently use Babel to add hydrogen atoms and assign charges. Unfortunately Babel has trouble with some molecules. In those cases, hydrogen positions and charges may be assigned by the user’s preferred method, e.g. using Reduce, InsightII, Quanta, Sybyl, AMBER or CHARMm. In addition, most modeling systems add polar hydrogens in a default orientation, typically assuming each new torsion angle is 0° or 180°. Without some form of refinement, this can lead to spurious locations for hydrogen bonds. One option is to relax the hydrogens and perform a molecular mechanics minimization on the structure. Another is to use a program like “pol_h” which takes as input the default-added polar hydrogen structure, samples favorable locations for each movable proton, and selects the best position for each. This “intelligent” placement of movable polar hydrogens can be particularly important for tyrosines, serines and threonines. Care should be taken when the PDB file contains disordered residues, where alternate location indicators (column 17) have been assigned. For each such atom, the user must select only one of the possible alternate locations, making sure that a locally consistent set is chosen. Please note: coordinate preparation is the most important step in the docking simulation. The quality and accuracy of the docked results will only be as good as the quality of the starting coordinates. Be critical and carefully examine hydrogen positions, atom type assignments, partial charges, and articulation of the molecules to ensure that they make sense chemically. If you are using the Babel method within AutoDockTools to add charges and hydrogens, carefully check the results and make corrections if necessary—it often has trouble with molecules such as nucleotides. Creating PDBQT files in AutoDockTools Overview of AutoDockTools AutoDockTools is a set of commands implemented within the Python Molecular Viewer (PMV). It is available at: http://autodock.scripps.edu/resources/adt. The AutoDockTools window has several parts: 1) at the top are menus that access the general methods available in PMV. These include tools for reading and writing coordinates and images, for modifying coordinates, for selection, and for visualization. 2) a row of buttons allows quick access to the most popular tools of PMV 3) below the buttons, there are a series of menus that access the AutoDock-specific tools of AutoDockTools. 4) the 3-D molecular viewer is at the center. 5) the Dashboard, located below the viewer, allows quick selection, visualization, and coloring of molecules currently displayed in the viewer.  Hydrogen Atoms and Charges The tools available in PMV are used to read coordinates in PDB and other formats, to add hydrogens, to select portions of the molecule, and to add partial charges. These functions are all accessed through menus at the top of the PMV window. A few useful commands will be described here—for more information on the many other functions of PMV, please see the PMV documentation. File>ReadMolecule: opens a browser that allows reading of PDB coordinate files Edit>Delete: several options for deleting entire molecules, selected sets of atoms, or hydrogen atoms. Edit>Hydrogens>Add: options for adding all hydrogens or polar hydrogens using Babel. Edit>Charges: options for computing Gasteiger charges for arbitrary molecules using Babel. Ligand PDBQT Files – the “Ligand” Menu Once ligand coordinates are created with hydrogen atoms and charges, they can be processed in the “Ligand” menu to create the ligand PDBQT file. Ligand>Input>QuickSetup: uses defaults to create the PDBQT file. PDB files can be read from the PMV viewer or from a file, and written directly to a new PDBQT file. Please note that hydrogen atoms will not be added. Ligand>Input>Open: reads coordinates from a file. Ligand>Input>Choose: chooses a molecule already read into PMV. Ligand>Input>OpenAsRigid: reads an existing PDBQT file and writes a new file with NO active torsions. TorsionTree>ChooseRoot: manual selection of the root atom. TorsionTree>DetectRoot: automatic detection of the root that provides the smallest largest subtree. TorsionTree>ShowRootExpansion: for molecules with several atoms in the root, displays small spheres to show all atoms in the root, including atoms connected to each root atom by rigid bonds. TorsionTree>ShowRootMarker: displays a sphere on the root atom. TorsionTree>ChooseTorsions: launches an interactive browser for choosing rotatable bonds. Rotatable bonds are shown in green, and non-rotatable bonds are shown in red. Bonds that are potentially rotatable but treated as rigid, such at amide bonds and bonds that are made rigid by the user, are shown in magenta. Rotation of rotatable bonds may be switched on and off by clicking on the bonds. TorsionTree>SetNumberOfTorsions: sets the number of rotatable bonds in the ligand by leaving the specified number of bonds as rotatable. The two options will choose the torsions that rotate either the fewest atoms in the ligand or the most atoms in the ligand. AromaticCarbon>SetNames: clicking on atom positions will switch carbon atoms between aromatic and aliphatic. Aromatic carbons are shown in green. Click on the “Stop” button when finished. AromaticCarbon>AromaticityCriterion: Sets the angular deviation from planarity that AutoDockTools uses to identify aromatic rings. Ligand>Output:opens a browser to write the formatted PDBQT file. Rigid Receptor PDBQT Files – the “Grid” Menu For docking calculations using rigid receptor coordinates, add the hydrogen atoms and charges in PMV, then read the coordinates into AutoDockTools using the “Grid” menu. Grid>Macromolecule>Open: launches a browser to open an existing PDBQT file. Grid>Macromolecule>Choose: chooses a molecule that has been previously read into PMV. It will merge non-polar hydrogen atoms and charges, assign aromatic carbons, and prompt the user to write a PDBQT file. Flexible Receptor PDBQT Files – the “FlexibleResidues” Menu For docking calculations with selected flexibility in the receptor, add the hydrogen atoms and charges in PMV, then create two PDBQT files in AutoDockTools, one for the rigid portion of the receptor and one for the flexible atoms. FlexibleResidues>Input>OpenMacromolecule: launches a browser to open an existing PDBQT file. FlexibleResidues>Input>ChooseMacromolecule: chooses a molecule that has been previously read into PMV. It will merge non-polar hydrogen atoms and charges, assign aromatic carbons, and prompt the user to write a PDBQT file. FlexibleResidues>ChooseTorsionsInCurrentlySelectedResidues: flexible residues are chosen using the tools in the PMV “Select” menu, then this option is used to assign these residues as flexible. As with the ligand, you can choose which bonds to keep rotatable by clicking on the bonds. FlexibleResidues>Output>SaveRigidPDBQT: FlexibleResidues>Output>SaveFlexiblePDBQT: these two commands launch a browser to write PDBQT files for the rigid portion of the receptor and the flexible portion of the receptor. STEP 2: Running AutoGrid AutoDock requires pre-calculated grid maps, one for each atom type present in the ligand being docked. This helps to make the docking calculations fast. These maps are calculated by AutoGrid. A grid map consists of a three dimensional lattice of regularly spaced points, surrounding (either entirely or partly) and centered on some region of interest of the macromolecule under study. This could be a protein, enzyme, antibody, DNA, RNA or even a polymer or ionic crystal. Typical grid point spacing varies from 0.2Å to 1.0Å, and the default is 0.375Å (roughly a quarter of the length of a carbon-carbon single bond). Each point within the grid map stores the potential energy of a ‘probe’ atom or functional group that is due to all the atoms in the macromolecule. AutoGrid requires an grid parameter file to specify the files and parameters used in the calculation. The grid parameter file usually has the extension “.gpf”. As described below, AutoDockTools may be used to create the grid parameter file. A full description of the grid parameter file is included in Appendix I. To run AutoGrid, the command is issued as follows: % autogrid4 -p macro.gpf [-l macro.glg] where ‘-p macro.gpf’ specifies the grid parameter file, and ‘-l macro.glg’ specifies the log file written during the grid calculation. If no log file is specified, the output is written to the terminal. AutoGrid writes out the grid maps in ASCII form, for readability and portability; AutoDock expects ASCII format grid maps. For a description of the format of the grid map files, see Appendix I. Check the minimum and maximum energies in each grid map: these are reported at the end of the AutoGrid log file (here, it is “macro.glg”). Minimum van der Waals’ energies and hydrogen bonding energies are typically -10 to -1 kcal/mol, while maximum van der Waals’ energies are clamped at +105 kcal/mol. Electrostatic potentials tend to range from around -103 to +103 kcal/mol/e: if these are both 0, check to make sure that partial charges have been assigned on the macromolecule. As well as the grid maps, AutoGrid creates two files, with the extensions ‘.fld’, and ‘.xyz’. The former is a field file summarizing the grid maps, and the latter describes the spatial extent of the grids in Cartesian space. Creating grid parameter files in AutoDockTools The tools available in “grid” menu of AutoDockTools may be used to create grid parameter files. Grid>OpenGPF: gets parameters from an existing grid parameter file. Grid>Macromolecule: has options for opening an existing PDBQT file or choosing a molecule that has been read using PMV. Grid>SetMapTypes: tools to define the atom types for the grids that will be calculated. Grids must be calculated for each type of atom in the ligand, and if flexible sidechains are used in the receptor, their atom types must also be included. The option “Directly” allows the user to input the list of atom types directly. Other options allow the user to define the atom types based on a ligand or flexible residue that has been read by PMV, or to open ligand or flexible residue PDBQT and use the atom types in these files. Grid>SetMapTypes>SetUp CovalentMap: specifies parameters for creation of a covalent map, which may be used in specialized applications to favor binding of a given ligand atom in a single position. This is particularly useful for docking of covalent complexes between ligands and proteins. This will calculate a separate grid with atom type “Z” with a favorable Gaussian well at the coordinates given. The potential will have zero energy at the site, rising to the energy barrier height in surrounding areas. Grid>GridBox: launches interactive commands for setting the grid dimensions and center. To enter numbers on the thumbwheel, place the cursor over the thumbwheel and type in the new value. Right clicking on the thumbwheel gives more options. IMPORTANT: when finished, use the “close saving current” option in the “File” menu on the Grid Options Panel. Options in the “Center” menu on the browser provide different methods to choose the center of the grid box. Grid>OtherOptions: allows specification and editing of an existing parameter file. Grid>Output: writes a new grid parameter file. Grid>EditGPF: interactive editor for grid parameter files, which allows viewing of the lastest grid parameter file written by AutoDockTools. STEP 3: Docking with AutoDock AutoDock uses one of several conformational search algorithms to explore the conformational states of a flexible ligand, using the maps generated by AutoGrid to evaluate the ligand-protein interaction at each point in the docking simulation. In a typical docking, the user will dock a ligand several times, to obtain multiple docked conformations. The results may be clustered to identify similar conformations—this is described in more detail in the section on Analysis (Step 4, below). AutoDock requires: 1) grip maps for each atom type in the ligand, calculated by AutoGrid, 2) a PDBQT file for the ligand, and 3) a docking parameter file that specifies the files and parameters for the docking calculation. AutoDockTools may be used to generate the docking parameter file, as described below, which typically has the extension “.dpf”. A full description of the docking parameter file is included in Appendix I. The final docked coordinates are written into the docking log file. As described in Step 4 below, these docked conformations may be viewed using AutoDockTools, they may be written as PDBQT files using AutoDockTools, or they may be taken directly from the docking log file using a text editor. An AutoDock calculation is started from the command line using the following command: % autodock4 [-k][-i][-u][-t] -p lig.dpf [-l lig.dlg] Input parameters are specified by “-p lig.dpf”, and the log file containing the output and results from the docking is defined by “-l lig.dlg”. This is the normal usage of AutoDock, and performs a standard docking calculation. -p dpf_filename Specifies the docking parameter file. -l dlg_filename Specifies the docking log file. If this is omitted, output will be written to the terminal and the results of the docking will not be saved. -k keep the original residue number of the input ligand PDBQT file. Normally AutoDock re-numbers the starting position to residue-number 0, and any cluster-representatives are numbered incrementally from 1, according to their rank (rank 1 is the lowest energy cluster). -i This is used to ignore any grid map header errors that may arise due to conflicting filenames. This overrides the header checking that is normally performed to ensure compatible grid maps are being used. -u, -h This returns a helpful message describing the command line usage of AutoDock. -t This instructs AutoDock to parse the PDBQ file to check the torsion definitions, and then stop. -version This returns a message describing the version of AutoDock being used. Choosing a protocol for your application AutoDock provides a number of different methods for doing the docking simulation, and different methods might be useful for different applications. This section includes some guidelines for choosing the best approach. 1) Conformation Search. AutoDock provides several methods for doing the conformation search. Currently, the Lamarckian Genetic Algorithm provides the most efficient search for general applications, and in most cases will be the technique used. It it typically effective for systems with about 10 rotatable bonds in the ligand. The Genetic Algorithm may also be run without the local search, but this is typically less efficient than the Lamarckian GA-LS combination. Simulated Annealing is also less efficient that the Lamarckian Genetic Algorithm, but it can be useful in applications where search starting from a given point is desired. Local Search may be used to optimize a molecule in its local environment. 2) Number of Evaluations. Each of the search methods include parameters for determining the amount of computational effort that will be used in the search. In the GA methods, this parameter is ga_num_evals, and in simulated annealing, this is nacc and nrej. The defaults given for these parameters are typically sufficient for docking systems with 10 or fewer rotatable bonds, and shorter simulations may often be used for systems with very few rotatable bonds. For complex systems with many more rotatable bonds that this, it is not generally effective to simply increase the number of evaluations. Rather, it is best to look for simpler formulations of the system, such as breaking a large ligand into two pieces and docking them separately, or freezing some rotatable bonds in likely conformations. 3) Model for the Unbound Ligand. In order to estimate a free energy of binding, AutoDock needs to estimate an energy for the unbound state of the ligand and protein. Several options are available for this. By default, AutoDock4.1 uses the assumption that the conformation of the unbound ligand and protein are the same as the conformation of the ligand and protein in the complex. Because these two conformations are the same, the total contribution of the internal energy (the interaction of atoms within the ligand or the interaction of atoms within the protein) will be zero, and reported in line 4 of the energy breakdown in the docking log file. AutoDock4.0 used a different model, where the ligand was assumed to be in an extended state in solution, and an energy was calculated for this extended state before the docking simulation was performed. This model may be used in AutoDock4.1 by using the key word “unbound_model_extended.” This keyword will launch the calculation of the extended model and then will report the difference between the internal energy of the unbound model and the internal energy of the ligand when it is bound to the protein. In studies where many separate dockings are performed with the same ligand, this energy for the extended ligand may be precalculated and then used in the free energy calculation by using the key word “unbound_model_extended_energy VALUE.” The user may also use other methods to calculate the energy of the unbound ligand outside of AutoDock. In this case, the keyword “unbound_energy VALUE” may be used to set the internal energy of the unbound state to a desired value. This value will then be used in the difference between the bound and unbound states to estimate the free energy. Creating docking parameter files in AutoDockTools The tools available in “Docking” menu of AutoDockTools may be used to create docking parameter files. Docking>OpenDPF: gets parameters from an existing docking parameter file. Docking>Macromolecule>SetRigidFilename: Docking>Macromolecule>SetFlexibleResiduesFilename: these two commands specify the PDBQT file name that will be used for the rigid receptor, and if flexible receptor residues are used, specifies the PDBQT file name for the flexible portion of the receptor. Docking>Ligand>Choose Docking>Ligand>Open: These two commands allow the user to choose a ligand that is already read into ADT, or open an existing ligand PDBQT file. Docking>Ligand>Ligand_Parameters: opens a panel for setting various ligand parameters, including the starting values for the translation, rotation, and torsion angles. For details, see the full description of the docking parameter file in the Appendix I. Docking>SearchParameters>GeneticAlgorithmParameters: Docking>SearchParameters>SimulatedAnnealingParameters: Docking>SearchParameters>LocalSearchParameters: these three commands open a panel for setting the parameters used by each of the search algorithms, such as temperature schedules in simulated annealing and mutation/crossover rates in genetic algorithms. For details of each parameter, see the full description in the Appendix. Docking>DockingParameters: opens a panel for setting the parameters used during the docking calculation, including options for the random number generator, options for the force field, step sizes taken when generating new conformations, and output options. For details of each parameter, see the full description in the Appendix I. Docking>OtherOptions: specifies the name of an external atomic parameter file, if used. Docking>OutPut>LamarckianGA: Docking>OutPut>GeneticAlgorithm: Docking>OutPut>SimulatedAnnealing: Docking>Output>LocalSearch: These four commands write the docking parameter file using one of the four available search methods. Docking>Edit: interactive editor for docking parameter files, which allows viewing of the lastest docking parameter file written by AutoDockTools. STEP 4: Evaluating the Results of a Docking At the end of a docking simulation, AutoDock writes the coordinates for each docked conformation to the docking log file, along with information on clustering and interaction energies. AutoDockTools provides options for analyzing the information stored in the docking log file. Information in the Docking Log The analysis command in the docking parameter file causes AutoDock to perform a cluster analysis of the different docked conformations. The results of this analysis are reported as a histogram, which may be found by searching for the word “HISTOGRAM” (all in capital letters) in the docking log file. This is followed by a table of RMSD values within each cluster. AutoDock then writes coordinates for the conformation of best predicted energy in each cluster (to write coordinates for all conformations, include the keyword write_all in the docking parameter file). A header for each conformation includes information on the predicted energy of binding, broken down into several components, along with information on the state variables of the conformation. The coordinates are written in a modified PDB format, with four real values appended after the x,y,z coordinates: the vdW+hbond energy of interaction of the atom, the electrostatic interaction of the atom, the partial charge, and the RMSD from the reference conformation. Analyzing Docking Results with AutoDockTools Options in the “Analyze” menu of AutoDockTools may be used to process and analyze the results from a docking simulation. Analyze>Dockings>Open: opens a docking log file. Analyze>Dockings>OpenAll: opens a set of docking log files in a directory. Analyze>Dockings>Select: selects from a set of log files previously read into AutoDockTools. Analyze>Dockings>Clear: clears log files that have been read into AutoDockTools. Analyze>Dockings>ShowAsSpheres: creates a sphere at the center of mass of each docked conformation, which may be colored according to the predicted energy of interaction. Analyze>Dockings>ShowInteractions: creates a specialized visualization to highlight interactions between the docked conformation of the ligand and the receptor. By default, the ligand is shown as ball-and-stick, surrounded by a molecular surface. The surface is colored with atomic colors in regions that contact the receptor, and gray in regions that are not in contact. Portions of the receptor that are in contact with the ligand are shown with ball-and-stick and spacefilling spheres. Hydrogen bonds are shown as a string of small spheres. A dialogue box is also launched that provides many other options for visualization. Analyze>Macromolecule: options to open a macromolecule PDBQT file or choose a macromolecule that is already read into PMV. Grids>Open Grids>OpenOther: Opens a grid map file and launches the AutoDockTools grid visualizer. A dialogue box allows specification of the contour level and several rendering options. The contour level slider and input box limits the range to favorable energies. The “sampling” value is used to create coarse representations of complex maps—set to 1, it uses the actual grid spacing, set to higher values, it decimates the map to coarser grid spacing. The “Grid3D” tool is also available in the PMV menu for more advanced representation methods for grid visualization. The “OpenOther” command allows opening of grid map files that are not specified in the current docking log that is being displayed. Conformations>Play Conformations>PlayRankedByEnergy: Opens a window with controls for stepping through conformations as a movie. “Play” will use the order of conformations as they were found in the docking calculations, and “PlayRankedByEnergy” will order the conformations from lowest energy to highest energy. The “&” button opens a window with additional options: ShowInfo opens a panel that displays information on the predicted energy of interaction, RMSD, etc. BuildHbonds and ColorbyATOM/vdW/elect/total allow visualization of hbonds and interaction energies. PlayMode and PlayParameters modify the parameters of the player. BuildCurrent will build a new set of coordinates in the viewer for the conformation currently specified in the player. This is useful for displaying multiple conformations in the same view. BuildAll will build coordinates for all conformations in the player. WriteCurrent will write a PDBQT file for the current conformation in the player. WriteAll will write separate PDBQT files for all conformations in the player. WriteComplex will write a PDBQT file for the current conformation of the ligand and the receptor. Conformations>Load: Launches an interactive browser that allows selection of clustered docked conformations. Information on the predicted interaction energy is shown at the top, and individual conformations may be chosen in the bottom panel. The “rank” value gives the cluster_rank—for instance, “1_3” is the third most favorable conformation in the best cluster. Buttons at the bottom, which may be revealed by enlarging the the window, will write the current coordinates and dismiss the window. Clusterings>Show: Tools to show an interactive histogram of clustered conformations. Clusterings>Recluster: Reclusters docked conformations based on new tolerances. Several values may be input in the dialogue window for use in reclustering. The results may be analyzed using Clusterings>Show. Clusterings>ReclusterOnSubset: Reclusters docked conformations using only a selected set of atoms. The selection is performed using the tools in the “select” menu of PMV, and then using the “save current selection as a set” option. AutoDock File Formats PDBQT Format for Coordinate Files Extension: .pdbqt “ATOM•ð•ð%5d•ð%-4s%1s%-3s•ð%1s%4d%1s•ð•ð•ð%8.3f%8.3f%8.3f%6.2f%6.2f%4s%6.3f•ð%2s \n", atom_serial_num, atom_name, alt_loc, res_name, chain_id, res_num, ins_code, x, y, z, occupancy, temp_factor, footnote, partial_charge, atom_type (The  •ð symbol is used to indicate one space.) The PDBQT format adds four things to standard formatted PDB files: 1) partial charges are added to each ATOM or HETATM record after the temperature factor (columns 67-76). 2) atom types (which may be one or two letters) are added to each ATOM or HETATM record after the partial charge (columns 78-79). 3) To allow flexibility in the ligand, it is necessary to assign the rotatable bonds. AutoDock can handle up to MAX_TORS rotatable bonds: this parameter is defined in “autodock.h”, and is ordinarily set to 32. If this value is changed, AutoDock must be recompiled. Please note that AutoDock4.1 is currently effective for systems with roughly 10 torsional degrees of freedom, and systems with more torsional flexibility may not give consistent results. Torsions are defined in the PDBQT file using the following keywords: ROOT / ENDROOT BRANCH / ENDBRANCH These keywords use the metaphor of a tree. See the diagram below for an example. The “root” is defined as the central portion of the ligand, from which rotatable ‘branches’ sprout. Branches within branches are possible. Nested rotatable bonds are rotated in order from the “leaves” to the “root”. The PDBQT keywords must be carefully placed, and the order of the ATOM or HETATM records often need to be changed in order to fit into the correct branches. AutoDockTools is designed to assist the user in placing these keywords correctly, and in re-ordering the ATOM or HETATM records in the ligand PDBQT file. 4) The number of torsional degrees of freedom, which will be used to evaluate the conformational entropy, is specified using the TORSDOF keyword followed by the integer number of rotatable bonds. In the current AutoDock 4.1 force field, this is the total number of rotatable bonds in the ligand, including rotatable bonds in hydroxyls and other groups where only hydrogen atoms are moved, but excluding bonds that are within cycles. Note: AutoDockTools, AutoGrid and AutoDock do not recognize PDB “CONECT” records, neither do they output them. Sample PDBQT file REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_1 and CA_5 REMARK 2 A between atoms: CA_5 and CB_6 REMARK 3 A between atoms: CA_5 and C_13 REMARK 4 A between atoms: CB_6 and CG_7 ROOT ATOM 1 CA PHE A 1 25.412 19.595 12.578 1.00 12.96 0.287 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 25.225 18.394 13.381 1.00 13.04 -0.065 N ATOM 3 HN3 PHE A 1 25.856 17.643 13.100 1.00 0.00 0.275 HD ATOM 4 HN2 PHE A 1 25.558 18.517 14.337 1.00 0.00 0.275 HD ATOM 5 HN1 PHE A 1 24.247 18.105 13.350 1.00 0.00 0.275 HD ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 CB PHE A 1 26.873 20.027 12.625 1.00 12.45 0.082 C BRANCH 6 7 ATOM 7 CG PHE A 1 27.286 20.629 13.923 1.00 12.96 -0.056 A ATOM 8 CD2 PHE A 1 27.470 22.001 14.050 1.00 12.47 0.007 A ATOM 9 CE2 PHE A 1 27.877 22.571 15.265 1.00 13.98 0.001 A ATOM 10 CZ PHE A 1 28.108 21.754 16.360 1.00 13.84 0.000 A ATOM 11 CE1 PHE A 1 27.919 20.380 16.242 1.00 13.77 0.001 A ATOM 12 CD1 PHE A 1 27.525 19.821 15.027 1.00 11.32 0.007 A ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 13 ATOM 13 C PHE A 1 25.015 19.417 11.141 1.00 13.31 0.204 C ATOM 14 O2 PHE A 1 24.659 20.534 10.507 1.00 12.12 -0.646 OA ATOM 15 O1 PHE A 1 25.024 18.283 10.608 1.00 13.49 -0.646 OA ENDBRANCH 1 13 TORSDOF 4  PDBQT Format for Flexible Receptor Sidechains Flexible sidechains in the receptor are treated explicitly during AutoDock simulation. AutoDock requres a separate PDBQT file with atomic coordinates of the sidechains that will be treated as flexible. Atomic coordinates and branching keywords for each amino acid is placed between BEGIN_RES and END_RES records. The atom linking the amino acid to the protein, which will remain in fixed position during the simulation, is included as the root. The atoms included in the flexible residue PDBQT must be omitted from the PDBQT for the rigid portions of the receptor. For instance, in the example below, the CA atom of the PHE residue is used as the root of the flexible residue. It is included in the flexible sidechain PDBQT file, and it will be omitted from the rigid protein PDBQT file. Sample flexible residue file, with two flexible amino acids BEGIN_RES PHE A 53 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and CG ROOT ATOM 1 CA PHE A 53 25.412 19.595 12.578 1.00 12.96 0.180 C ENDROOT BRANCH 1 2 ATOM 2 CB PHE A 53 26.873 20.027 12.625 1.00 12.45 0.073 C BRANCH 2 3 ATOM 3 CG PHE A 53 27.286 20.629 13.923 1.00 12.96 -0.056 A ATOM 4 CD1 PHE A 53 27.525 19.821 15.027 1.00 11.32 0.007 A ATOM 5 CE1 PHE A 53 27.919 20.380 16.242 1.00 13.77 0.001 A ATOM 6 CZ PHE A 53 28.108 21.754 16.360 1.00 13.84 0.000 A ATOM 7 CE2 PHE A 53 27.877 22.571 15.265 1.00 13.98 0.001 A ATOM 8 CD2 PHE A 53 27.470 22.001 14.050 1.00 12.47 0.007 A ENDBRANCH 2 3 ENDBRANCH 1 2 END_RES PHE A 53 BEGIN_RES ILE A 54 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 3 A between atoms: CA and CB REMARK 4 A between atoms: CB and CG1 ROOT ATOM 9 CA ILE A 54 24.457 20.591 9.052 1.00 12.30 0.180 C ENDROOT BRANCH 9 10 ATOM 10 CB ILE A 54 22.958 20.662 8.641 1.00 11.82 0.013 C ATOM 11 CG2 ILE A 54 22.250 19.367 9.046 1.00 12.63 0.012 C BRANCH 10 12 ATOM 12 CG1 ILE A 54 22.266 21.867 9.298 1.00 13.03 0.002 C ATOM 13 CD1 ILE A 54 20.931 22.246 8.670 1.00 14.42 0.005 C ENDBRANCH 10 12 ENDBRANCH 9 10 END_RES ILE A 54 AutoGrid Grid Parameter File: GPF Extension: .gpf The grid parameter file specifies an AutoGrid calculation, including the size and location of the grid, the atom types that will be used, the coordinate file for the rigid receptor, and other parameters for calculation of the grids. Unlike previous versions of AutoGrid, the pairwise atomic parameters are now read from a separate file (described below) or taken from defaults in AutoGrid. All delimiters where needed are white spaces. Default values assigned by AutoDockTools, where applicable, are given here in square brackets [thus]. A comment must be prefixed by the “#” symbol, and can be placed at the end of a parameter line, or on a line of its own. Although ideally it should be possible to give these keywords in any order, not every possible combination has been tested, so it would be wise to stick to the following order. AutoGrid Keywords and Commands parameter_file (optional) User defined atomic parameter file (format described in the next section). By default, AutoGrid uses internal parameters. npts [40, 40, 40] Number of x-, y- and z-grid points. Each must be an even integer number. When added to the central grid point, there will be an odd number of points in each dimension. The number of x-, y- and z-grid points need not be equal. gridfld The grid field filename, which will be written in a format readable by AutoDock. The filename extension is ‘.fld’. spacing [0.375 Å] The grid point spacing, in Å. Grid points are orthogonal and uniformly spaced in AutoDock: this value is used in each dimension. receptor_types [A C HD N OA SA] Atom types present in the receptor, separated by spaces; e.g. for a typical protein, this will be, “A C HD N OA SA”. Atom types are one or two letters, and several specialized types are used in the AutoDock4.1 forcefield, including: C (aliphatic carbon), A (aromatic carbon), HD (hydrogen that donates hydrogen bond), OA (oxygen that accepts hydrogen bond), N (nitrogen that doesn’t accept hydrogen bonds), SA (sulfur that accepts hydrogen bonds). ligand_types [A C HD N NA OA SA] Atom types present in the ligand, separated by spaces, such as, “A C HD N NA OA SA”. receptor Macromolecule filename, in PDBQT format. gridcenter gridcenter auto [auto] The user can explicitly define the center of the grid maps, respectively the x, y and z coordinates of the center of the grid maps (units: Å, Å, Å.) Or the keyword “auto” can be given, in which case AutoGrid will center the grid maps on the center of the macromolecule. smooth [0.5 Å] Smoothing parameter for the pairwise atomic affinity potentials (both van der Waals and hydrogen bonds). For AutoDock4, the force field has been optimized for a value of 0.5 Å. map Filename of the grid map for each ligand atom type; the extension is usually “.X.map”, where “X” is the atom type. One line is included for each atom type in the ligand_types command, in the order given in that command. elecmap Filename for the electrostatic potential energy grid map to be created; filename extension ‘.e.map’. dsolvmap Filename for the desolvation potential energy grid map to be created; filename extension ‘.d.map’. dielectric [-0.1465] Dielectric function flag: if negative, AutoGrid will use distance-dependent dielectric of Mehler and Solmajer; if the float is positive, AutoGrid will use this value as the dielectric constant. AutoDock4 has been calibrated to use a value of –0.1465. Atomic Parameter File Filename: AD4.1_bound.dat Atomic parameters are assigned by default from values internal to AutoGrid and AutoDock, but custom parameters may be read from a file. The file includes weighting parameters for each term in the free energy function, and parameters for each atom type. FE_coeff-vdW FE_coeff-hbond FE_coeff-estat FE_coeff-desolv FE_coeff-tors Weighting parameters for each term in the empirical free energy force field. atom_par 6* 4* Pairwise atomic parameters for each type of atom. Each record includes: 1. Atom type. 2. Rii = sum of the vdW radii of two like atoms (Å). 3. epsii = vdW well depth (kcal/mol) 4. vol = atomic solvation volume (Å^3) 5. Rij_hb = H-bond distance between heteroatom and hydrogen (Å) value is included in the heteroatom record and set to zero for hydrogens 6. epsij_hb = well depth for hydrogen bonds (kcal/mol) 7. hbond = integer indicating the type of hbond 0, no hbond 1, spherical H donor 2, directional H donor 3, spherical acceptor 4, directional N acceptor 5, directional O/S acceptor 8. rec_index = initialized to –1, used to hold number of atom types 9. map_index = initialized to –1, used to hold the index of the AutoGrid map 10. bond_index = used to detect bonds of different lengths, see “mdist.h” for information Default Atomic Parameter File # #               Free Energy Coefficient #               ------ FE_coeff_vdW    0.1662 FE_coeff_hbond  0.1209 FE_coeff_estat  0.1406 FE_coeff_desolv 0.1322 FE_coeff_tors   0.2983 # #        Atom   Rii                             Rij_hb       rec_index #        Type         epsii           solpar         epsij_hb    map_index #                            vol                          hbond     bond_index #        --     ----  -----  -------  --------  ---  ---  -  --  -- -- atom_par H      2.00  0.020   0.0000   0.00051  0.0  0.0  0  -1  -1  3 # Non H-bonding Hydrogen atom_par HD     2.00  0.020   0.0000   0.00051  0.0  0.0  2  -1  -1  3 # Donor 1 H-bond Hydrogen atom_par HS     2.00  0.020   0.0000   0.00051  0.0  0.0  1  -1  -1  3 # Donor S Spherical Hydrogen atom_par C      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0 # Non H-bonding Aliphatic Carbon atom_par A      4.00  0.150  33.5103  -0.00052  0.0  0.0  0  -1  -1  0 # Non H-bonding Aromatic Carbon atom_par N      3.50  0.160  22.4493  -0.00162  0.0  0.0  0  -1  -1  1 # Non H-bonding Nitrogen atom_par NA     3.50  0.160  22.4493  -0.00162  1.9  5.0  4  -1  -1  1 # Acceptor 1 H-bond Nitrogen atom_par NS     3.50  0.160  22.4493  -0.00162  1.9  5.0  3  -1  -1  1 # Acceptor S Spherical Nitrogen atom_par OA     3.20  0.200  17.1573  -0.00251  1.9  5.0  5  -1  -1  2 # Acceptor 2 H-bonds Oxygen atom_par OS     3.20  0.200  17.1573  -0.00251  1.9  5.0  3  -1  -1  2 # Acceptor S Spherical Oxygen atom_par F      3.09  0.080  15.4480  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Fluorine atom_par Mg     1.30  0.875   1.5600  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Magnesium atom_par MG     1.30  0.875   1.5600  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Magnesium atom_par P      4.20  0.200  38.7924  -0.00110  0.0  0.0  0  -1  -1  5 # Non H-bonding Phosphorus atom_par SA     4.00  0.200  33.5103  -0.00214  2.5  1.0  5  -1  -1  6 # Acceptor 2 H-bonds Sulphur atom_par S      4.00  0.200  33.5103  -0.00214  0.0  0.0  0  -1  -1  6 # Non H-bonding Sulphur atom_par Cl     4.09  0.276  35.8235  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Chlorine atom_par CL     4.09  0.276  35.8235  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Chlorineatom_par Ca     1.98  0.550   2.7700  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Calcium atom_par CA     1.98  0.550   2.7700  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Calcium atom_par Mn     1.30  0.875   2.1400  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Manganese atom_par MN     1.30  0.875   2.1400  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Manganese atom_par Fe     1.30  0.010   1.8400  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Iron atom_par FE     1.30  0.010   1.8400  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Iron atom_par Zn     1.48  0.550   1.7000  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Zinc atom_par ZN     1.48  0.550   1.7000  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Zinc atom_par Br     4.33  0.389  42.5661  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Bromine atom_par BR     4.33  0.389  42.5661  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Bromine atom_par I      4.72  0.550  55.0585  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Iodine atom_par Z      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0  # Non H-bonding covalent map atom_par G      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0 # Ring closure Glue Aliphatic Carbon  # SF atom_par GA     4.00  0.150  33.5103  -0.00052  0.0  0.0  0  -1  -1  0 # Ring closure Glue Aromatic Carbon   # SF atom_par J      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0 # Ring closure Glue Aliphatic Carbon  # SF atom_par Q      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0 # Ring closure Glue Aliphatic Carbon  # SF Grid Map File Extension: .map The first six lines of each grid map hold header information which describe the spatial features of the maps and the files used or created. These headers are checked by AutoDock to ensure that they are appropriate for the requested docking. The remainder of the file contains grid point energies, written as floating point numbers, one per line. They are ordered according to the nested loops: z(y(x)), so x is changing fastest. Sample Grid Map File GRID_PARAMETER_FILE vac1.nbc.gpf GRID_DATA_FILE 4phv.nbc_maps.fld MACROMOLECULE 4phv.new.pdbq SPACING 0.375 NELEMENTS 50 50 80 CENTER -0.026 4.353 -0.038 125.095596 123.634560 116.724602 108.233879 : Grid Map Field File Extension: .maps.fld This is essentially two files in one. It is both an AVS field file, which may be read by a number of scientific visualization programs, and and AutoDock input file with AutoDock-specific information in the comments at the head of the file. AutoDock uses this file to check that all the maps it reads in are compatible. For example, in this file, the grid spacing is 0.375 Angstroms, there are 60 intervals in each dimension (and 61 actual grid points), the grid is centered near (16., 39., 1.), it was calculated around the macromolecule ‘protein.pdbqt’, and the AutoGrid parameter file used to create this and the maps was ‘protein.gpf’. This file also points to a second file, ‘protein.maps.xyz’, which contains the minimum and maximum extents of the grid box in each dimension, x, y, and z. Finally, it lists the grid map files that were calculated by AutoGrid, here ‘protein.A.map’, ‘protein.C.map’, etc. Sample Grid Map Field File # AVS field file # # AutoDock Atomic Affinity and Electrostatic Grids # # Created by autogrid4. # #SPACING 0.375 #NELEMENTS 60 60 60 #CENTER 16.000 39.000 1.000 #MACROMOLECULE protein.pdbqt #GRID_PARAMETER_FILE protein.gpf # ndim=3 # number of dimensions in the field dim1=61 # number of x-elements dim2=61 # number of y-elements dim3=61 # number of z-elements nspace=3 # number of physical coordinates per point veclen=8 # number of affinity values at each point data=float # data type (byte, integer, float, double) field=uniform # field type (uniform, rectilinear, irregular) coord 1 file=protein.maps.xyz filetype=ascii offset=0 coord 2 file=protein.maps.xyz filetype=ascii offset=2 coord 3 file=protein.maps.xyz filetype=ascii offset=4 label=A-affinity # component label for variable 1 label=C-affinity # component label for variable 2 label=HD-affinity # component label for variable 3 label=N-affinity # component label for variable 4 label=OA-affinity # component label for variable 5 label=SA-affinity # component label for variable 6 label=Electrostatics # component label for variable 7 label=Desolvation # component label for variable 8 # # location of affinity grid files and how to read them # variable 1 file=protein.A.map filetype=ascii skip=6 variable 2 file=protein.C.map filetype=ascii skip=6 variable 3 file=protein.HD.map filetype=ascii skip=6 variable 4 file=protein.N.map filetype=ascii skip=6 variable 5 file=protein.OA.map filetype=ascii skip=6 variable 6 file=protein.SA.map filetype=ascii skip=6 variable 7 file=protein.e.map filetype=ascii skip=6 variable 8 file=protein.d.map filetype=ascii skip=6 AutoDock Docking Parameter File: DPF Extension: .dpf The docking parameter file specifies the files and parameters for an AutoDock calculation, including the map files that will be used for the docking, the ligand coordinate files, and parameters for the search. Unlike previous versions of AutoDock, the pairwise atomic parameters used for the internal energy calculation may now read from a separate file (described above), or taken from defaults in AutoDock. All delimiters where needed are white spaces. Default values assigned by AutoDockTools, where applicable, are given here in square brackets [thus]. A comment must be prefixed by the “#” symbol, and can be placed at the end of a parameter line, or on a line of its own. Although ideally it should be possible to give these keywords in any order, not every possible combination has been tested, so it would be wise to stick to the following order. Parameter to set the amount of output outlev [1] Diagnostic output level. For SA (simulated annealing): 0 = no output, 1 = minimal output, 2 = full state output at end of each cycle; 3 = detailed output for each step. For GA and GA-LS (genetic algorithm-local search): 0 = minimal output, 1 = write minimum, mean, and maximum of each state variable at the end of every generation, 2 = full output at every generation. Atomic parameters for pairwise energy evaluation parameter_file [AD4.1_bound.dat] (Optional) Atomic parameter file used for pairwise energy evaluation in internal energies and interactions between ligand and flexible sidechains. intelec If this keyword is included, internal ligand electrostatic energies will be calculated; the products of the partial charges in each non-bonded atom pair are pre-calculated, and output. Note that this is only relevant for flexible ligands. Command to set the seed for the random number generator seed seed time seed pid seed seed time seed time seed time pid seed pid seed pid seed pid time AutoDock includes two random number generator libraries, one uses the intrinsic function available in C, and the second is the portable library from the University of Texas Biomedical School. If the user gives just one argument to “seed”, then AutoDock will use the system’s implementation of the random number generator and corresponding system seed call. On most platforms, these are “drand48” and “srand48”. The UTBS library, however, requires two seed values. Giving two arguments to “seed” tells AutoDock to use the platform-independent library for random number generation. The UTBS library is required for the genetic algorithm and the Solis and Wets routines, so for these, include two seed values. It cannot be used with the simulated annealing routine, so for simulated annealing, use just one seed parameter. The random-number generator for each docking job can be ‘seeded’ with either a user-defined, a time-dependent, or process-ID-dependent seed. If using two two seeds, they can be any combination of explicit long integers, the keyword “time” or the keyword “pid”. The keyword, “time” sets the seed based on the current time, and“pid” sets the seed based on the UNIX process ID of the currently executing AutoDock process. Parameters defining the grid maps to be used ligand_types Atom names for all atom types present in ligand using the same blank-separated, one or two letter atom types used in AutoGrid. fld Grid data field file created by AutoGrid (must have the extension “.fld”). map Filename for the AutoGrid affinity grid maps. This keyword plus filename must be repeated for all atom types in the order specifed by the “ligand_types” command. In all map files a 6-line header is required, and energies must be ordered according to the nested loops z( y( x ) ). elecmap Filename for the electrostatics grid map. 6-line header required, and energies must be ordered according to the nested loops z( y( x ) ). desolvmap Filename for the desolvation grid map. 6-line header required, and energies must be ordered according to the nested loops z( y( x ) ). Parameters defining the state of the unbound ligand (optional) unbound_energy Sets the internal energy of of the unbound state to the value. (optional) unbound_model_extended Launches a calculation to find an extended conformation of the ligand, then uses this conformation to calculate the internal energy of of the unbound state. The AutoDock4.0 keyword “compute_unbound_extended” will perform the same process. (optional) unbound_model_extended_energy Sets the internal energy of of the unbound state to the value. This also sets the default atomic parameters used for pairwise energy evaluate to be appropriate for the extended unbound model. Parameters defining the ligand and its initial state move Filename for the PDBQT coordinate file of the ligand to be docked. about [0.0 0.0 0.0] Use this keyword to specify the center of the ligand, about which rotations will be made. (The coordinate frame of reference is that of the ligand PDBQT file.) Usually the rotation center of the ligand is the mean x,y,z-coordinates of the molecule. Units: Å, Å, Å. tran0 tran0 random [random] Initial coordinates for the center of the ligand, in the same frame of reference as the receptor grid maps. Every docking simulation specified in the docking parameter file starts the ligand from this location. Alternatively, the user can just give the keyword “random” and AutoDock will pick random initial coordinates instead. The user must specify the absolute starting coordinates for the ligand, used to start each run. The user should ensure that the ligand, when translated to these coordinates, still fits within the volume of the grid maps. If there are some atoms which lie outside the grid volume, then AutoDock will automatically correct this, until the ligand is pulled completely within the volume of the grids. (This is necessary in order to obtain complete information about the energy of the initial state of the system.) The user will be notified of any such changes to the initial translation by AutoDock. (Units: Å, Å, Å.) quat0 quat0 random [random] Respectively: Qx, Qy, Qz, Q(. Initial axis-angle for orientation (applied to ligand) - Qx, Qy, Qz define the unit vector of the direction of rigid body rotation, and Q( defines the angle of rotation about this unit vector, in ° . (Units: none,none,none, °.) Alternatively, the user can just give the keyword “random” and AutoDock will pick a random unit vector and a random rotation (between 0° and 360°) about this unit vector. Each docking simulation specified in the docking parameter file will begin at this same random rigid body rotation. dihe0 ... dihe0 random [random] Initial relative dihedral angles; there must be a floating point number specified on this line for each rotatable bond in the PDBQT file. Each value specified here will be added to the corresponding torsion angle in the input PDBQT file, at the start of each run. Torsion angles are only specified by two atoms, so the definition of rotations is relative to the input conformation of the ligand, not an absolute conformation. Units: °. Parameters defining ligand step sizes for simulated annealing calculations tstep tstep [2.0 Å] The first form, with one argument, defines the maximum translation jump for the first cycle that the ligand may make in one simulated annealing step. When “trnrf” is less than 1, the reduction factor is multiplied with the tstep at the end of each cycle, to give the new value for the next cycle. The second form allows the user to specify the value for the first cycle and the last cycle: AutoDock then calculates the reduction factor that satisfies these constraints. Units: Å. qstep [50.0°] Maximum angular step size for the orientational component. Units: °. dstep [50.0°] Maximum dihedral (torsion) step size. Units: °. Parameters defining optional ligand torsion constraints barrier [10000.0] (Optional) This defines the energy-barrier height applied to constrained torsions. When the torsion is at a preferred angle, there is no torsion penalty: this torsion’s energy is zero. If the torsion angle falls within a disallowed zone, however, it can contribute up to the full barrier energy. Since the torsion-energy profiles are stored internally as arrays of type ‘unsigned short’, only positive integers between 0 and 65535 are allowed. gausstorcon (Optional) Adds a constraint to a torsion. The torsion number is identified by an integer. This identifier comes from the list at the top of the AutoDockTools-generated input ligand PDBQT file (on the REMARK lines). An energy profile will be calculated for this torsion. An inverted Gaussian is added for each new constraint. To completely specify each Gaussian, two floating point numbers are needed: the preferred angle and the half-width respectively (both in degrees). Note that the preferred angle should be specified in the range -180° to +180°; numbers outside this range will be wrapped back into this range. This angle, cð, is relative to the original torsion angle in the input structure. The half-width is the difference between the two angles at which the energy is half the barrier. The smaller the half-width, the tighter the constraint. If you wish to constrain to absolute-valued torsion angles, it will be necessary to zero the initial torsion angles in the ligand. The problem arises from the ambiguous 2-atom definition of the rotatable bond B-C. To identify a torsion angle unambiguously, 4 atoms must be specified: A-B-C-D: The sign convention for torsion angles which we use is anti-clockwise (counter-clockwise) are positive angles, clockwise negative. In the above diagram, looking down the bond B-C, the dihedral angle A-B-C-D would be positive. There is no limit to the number of constraints that can be added to a given torsion. Each new torsion-constraint energy profile is combined with the pre-existing one by selecting the minimum energy of either the new or the existing profiles. Please note that in our tests, torsion constrains are highly inefficient, and are only effective when used in systems with few degrees of freedom in the ligand, and only a few torsion constraints. showtorpen (Optional) (Use only with “gausstorcon”) This switches on the storage and subsequent output of torsion energies. During each energy evaluation, the penalty energy for each constrained torsion, as specified by the “gausstorcon” command, will be stored in an array. At the end of each run, the final docked conformation’s state variables are output, but with this command, the penalty energy for each torsion will be printed alongside its torsion angle. Parameters for cluster analysis of docked conformations rmstol [2.0Å] When more than one run is carried out in a given job, cluster analysis or ‘structure binning’ will be performed, based on all-atom root mean square deviation (RMSD), ranking the resulting families of docked conformations in order of increasing energy. The lowest energy representative from each cluster is written in PDBQT format to the log file. To keep the ligand’s residue number in the input PDBQT file, use the ‘-k’ flag; otherwise the clustered conformations are numbered incrementally from 1. (Units: Å). rmsref (Optional) If included, the RMSD of the docked conformations will be calculated with respect to the coordinates in the PDB or PDBQT file specified here. This is useful when the experimentally determined complex conformation of the ligand is known. The order of the atoms in this file must match that in the input PDBQT file given by the move command. These values of RMSD will be output in the last column of the final PDBQT records, after the clustering has been performed. If this keyword is not included, the RMSD is calculated based on the starting position of the ligand. rmsnosym (Optional) The default method for structure binning allows for atom similarity, as in a tertiary-butyl which can be rotated by +/-120°, but in other cases it may be desirable to bypass this similar atom type checking and calculate the RMSD on a one-for-one basis. The symmetry checking algorithm scans all atoms in the reference structure, and selects the nearest atom of identical atom type to be added to the sum of squares of distances. This works well when the two conformations are very similar, but this assumption breaks down when the two conformations are translated significantly. Symmetry checking can be turned off using the rmsnosym command; omit this command if you still want symmetry checking. rmsatoms all (Optional) If this keyword is included, RMSD calculation will be performed using both ligand and flexible receptor sidechain atoms. If an “rmsref” file is specified, it must include both ligand and flexible receptor atom coordinates. Parameter for energies of atoms outside the grid extnrg [1000.] External grid energy assigned to any atoms that stray outside the volume of the grid during a docking. Units: kcal/mol. Parameter for calculating energy of a ligand epdb This keyword will report the energy of the ligand included in the “move” record. This command may be used to calculate the energy of a particular ligand conformation without performing a docking calculation. Parameters for simulated annealing searches e0max [0., 10000] This keyword stipulates that the ligand’s initial state cannot have an energy greater than the first value, nor can there be more than the second value’s number of retries. Typical energy values range from 0 to 1000 kcal/mol. If the initial energy exceeds this value, a new random state is generated and tested. This process is iterated until the condition is satisfied. This can be particularly useful in preventing runs starting in exceptionally high energy regions. In such cases, the ligand can get trapped because it is unable to take a long enough translational jump. In those grids were the ligand is small enough to fit into the low energy regions with ease, there will not be many iterations before a favorable location is found. But in highly constrained grids, with large ligands, this initialization loop may run almost indefinitely. rt0 [500. cal/mol]. Initial “annealing temperature”; this is actually the absolute temperature multiplied by the gas constant R. R = 8.314 J mol-1 K-1 = 1.987 cal mol-1 K-1. (Units: cal mol-1.) rtrf Annealing temperature reduction factor, g [0.95 cycle-1]. At the end of each cycle, the annealing temperature is multiplied by this factor, to give that of the next cycle. This must be positive but < 1 in order to cool the system. Gradual cooling is recommended, so as to avoid “simulated quenching”, which tends to trap systems into local minima. linear_schedule schedule_linear linsched schedlin These keywords are all synonymous, and instruct AutoDock to use a linear or arithmetic temperature reduction schedule during Monte Carlo simulated annealing. Unless this keyword is given, a geometric reduction schedule is used, according to the rtrf parameter just described. If the linear schedule is requested, then any rtrf parameters will be ignored. The first simulated annealing cycle is carried out at the annealing temperature rt0. At the end of each cycle, the temperature is reduced by (rt0/cycles). The advantage of the linear schedule is that the system samples evenly across the temperature axis, which is vital in entropic calculations. Geometric temperature reduction schedules on the other hand, under-sample high temperatures and over- sample low temperatures. runs [10] Number of automated docking runs. cycles [50] Number of temperature reduction cycles. accs [100] Maximum number of accepted steps per cycle. rejs [100] Maximum number of rejected steps per cycle. select [m] State selection flag. This character can be either m for the minimum state, or l for the last state found during each cycle, to begin the following cycle. trnrf [1.0] Per-cycle reduction factor for translation steps. quarf [1.0] Per-cycle reduction factor for orientation steps. dihrf Per-cycle reduction factor for torsional dihedral steps [1.]. Parameters for genetic algorithm, Lamarckian GA and evolutionary programming searches ga_pop_size [150] This is the number of individuals in the population. Each individual is a coupling of a genotype and its associated phenotype. Typical values range from 50 to 200. ga_num_evals [2500000] This is the maximum number of energy evaluations performed during each GA calculation. ga_num_generations [27000] This is the maximum number of generations simulated during each GA or LGA calculation. ga_elitism [1] This is used in the selection mechanism of the GA. This is the number of top individuals that are guaranteed to survive into the next generation. ga_mutation_rate [0.02] This is a floating point number from 0 to 1, representing the probability that a particular gene is mutated. This parameter is typically small. ga_crossover_rate [0.80] This is a floating point number from 0 to 1 denoting the crossover rate. Crossover rate is the expected number of pairs in the population that will exchange genetic material. Setting this value to 0 turns the GA into the evolutionary programming (EP) method, but EP would probably require a concomitant increase in the ga_mutation_rate in order to be effective. ga_window_size [10] This is the number of preceding generations to take into consideration when deciding the threshold for the worst individual in the current population. ga_cauchy_alpha [0.0] ga_cauchy_beta [1.0] These are floating point parameters used in the mutation of real number genes. They correspond to the alpha and beta parameters in a Cauchy distribution. Alpha roughly corresponds to the mean, and beta to something like the variance of the distribution. It should be noted, though, that the Cauchy distribution doesn’t have finite variance. For the mutation of a real valued gene, a Cauchy deviate is generated and then added to the original value. Genetic algorithm parameters set_ga This command sets the global optimizer to be a genetic algorithm [GA]. This is required to perform a GA search. This passes any ’ga_’ parameters specified before this line to the global optimizer object. If this command is omitted, or it is given before the ’ga_’ parameters, your choices will not take effect, and the default values for the optimizer will be used. To use the traditional (non-Lamarckian) genetic algorithm, do not specify the local search parameters, and do not use the “set_sw1” or “set_psw1” commands. To use the Lamarckian genetic algorithm, you must also specify the parameters for local search, and then issue either the ’set_sw1’ or ’set_psw1’ command. The ’set_sw1’ command uses the strict Solis and Wets local search algorithm, while ’set_psw1’uses the pseudo-Solis and Wets algorithm (see below). Parameters for local search sw_max_its [300] This is the maximum number of iterations that the local search procedure apply to the phenotype of any given individual. sw_max_succ [4] This is the number of successes in a row before a change is made to the “rho” parameter in Solis & Wets algorithms. This is an unsigned integer and is typically around four. sw_max_fail [4] This is the number of failures in a row before Solis & Wets algorithms adjust “rho.” This is an unsigned integer and is usually around four. sw_rho [1.0] This is a parameter of the Solis & Wets algorithms. It defines the initial variance, and specifies the size of the local space to sample. sw_lb_rho [0.01] This is the lower bound on rho, the variance for making changes to genes (i.e. translations, orientation and torsions). rho can never be modified to a value smaller than “sw_lb_rho”. ls_search_freq [0.06] This is the probability of any particular phenotype being subjected to local search. Commands to choose and set the local search method Both of these commands, ’set_sw1’ and ’set_psw1’, pass any ’sw_’ parameters set before this line to the local searcher. If you forget to use this command, or give it before the ’sw_’ keywords, your choices will not take effect, and the default values for the optimizer will be used. set_sw1 Instructs AutoDock to use the classical Solis and Wets local searcher, using the method of uniform variances for changes in translations, orientations, and torsions. set_psw1 Instructs AutoDock to use the pseudo-Solis and Wets local searcher. This method maintains the relative proportions of variances for the translations in Å and the rotations in radians. These are typically 0.2 Å and 0.087 radians to start with, so the variance for translations will always be about 2.3 times larger than that for the rotations (i.e. orientation and torsions). Commands to specify the search method simanneal This command instructs AutoDock to do the specifed number of docking runs using the simulated annealing (SA) search engine. This uses the value set by the “runs” keyword as the number of SA docking runs to carry out. All relevant parameters for the simulated annealing job must be set first. These are indicated above by [SA] in each keyword description. do_local_only [50] This keyword instructs AutoDock to carry out only the local search of a global-local search; the genetic algorithm parameters are ignored, with the exception of the population size. This is an ideal way of carrying out a minimization using the same force field as is used during a docking calculation. The “ga_run” keyword should not be given. The number after the keyword determines how many local search simulations will be performed. do_global_only [50] This keyword instructs AutoDock to carry out dockings using only a global search, i.e. the traditional genetic algorithm. The local search parameters are ignored. The “ga_run” keyword should not be given. The number after the keyword determines how many dockings will be performed. ga_run [10] This command invokes the Lamarckian genetic algorithm search engine, and performs the requested number of dockings. All appropriate parameters must be set first: these are listed above by “ga_”. Command to perform clustering of docked conformations analysis This performs a cluster analysis on results of a docking, and writes the results to the log file. The docked conformations are sorted in order of increasing energy, then compared by root mean square deviation. A histogram is printed showing the number in each cluster, and if more than one member, the cluster’s mean energy. Furthermore, a table is printed to the docking log file of cluster rmsd and reference rmsd values. Appendix II: AutoDock References AutoDock 4.1 Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S. and Olson, A. J. (2009) J. Comput. Chem. in press. “Autodock4 and AutoDockTools4: automated docking with selective receptor flexiblity.” AutoDock 4.0 Huey, R., Morris, G. M., Olson, A. J. and Goodsell, D. S. (2007) J. Comput. Chem. 28, 1145-1152. “A semiempirical free energy force field with charge-based desolvation.” Huey, R., Goodsell, D. S., Morris, G. M. and Olson, A. J. (2004) Letters in Drug Design and Discovery 1, 178-183. “Grid-based hydrogen bond potentials with improved directionality”. AutoDock 3.0 Morris, G. M., Goodsell, D. S., Halliday, R.S., Huey, R., Hart, W. E., Belew, R. K. and Olson, A. J. (1998), J. Computational Chemistry, 19: 1639-1662. "Automated Docking Using a Lamarckian Genetic Algorithm and and Empirical Binding Free Energy Function". AutoDock 2.4 Morris, G. M., Goodsell, D. S., Huey, R. and Olson, A. J. (1996), J. Computer-Aided Molecular Design, 10: 293-304. "Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4". Goodsell, D. S., Morris, G. M. and Olson, A. J. (1996), J. Mol. Recognition, 9: 1-5. "Docking of Flexible Ligands: Applications of AutoDock". AutoDock 1.0 Goodsell, D. S. and Olson, A. J. (1990), Proteins: Str. Func. and Genet., 8: 195-202. "Automated Docking of Substrates to Proteins by Simulated Annealing". 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Morris, David S. Goodsell, Michael E. Pique, William “Lindy” Lindstrom, Ruth Huey, Stefano Forli, William E. Hart, Scott Halliday, Rik Belew and Arthur J. Olson  Modification date:  DATE \@ "MMMM DD, YYYY hh:mm AM/PM" February 25, 2010 03:08 PM AutoDock, AutoGrid, AutoDockTools, Copyright © 1991-2009 Contents Automated Docking Introduction Overview of the Method What’s New Theory Overview of the Free Energy Function Using AutoDock STEP 1: Preparing Coordinates Creating PDBQT files with AutoDockTools STEP 2: Running AutoGrid Creating grid parameter files with AutoDockTools STEP 3: Running AutoDock Creating docking parameter files with AutoDockTools STEP 4: Analyzing Results Information in the docking log file Analyzing docking results with AutoDockTools Appendix I: AutoDock File Formats PDBQT format for coordinate files AutoGrid Grid Parameter File: GPF Atomic Parameter File Grid Map File Grid Map Field File AutoDock Docking Parameter File: DPF Appendix II: Docking Flexible Rings with AutoDock Introduction Flexible RIngs Reference Appendix III: AutoDock References Automated Docking Introduction AutoDock is an automated procedure for predicting the interaction of ligands with biomacromolecular targets. The motivation for this work arises from problems in the design of bioactive compounds, and in particular the field of computer-aided drug design. Progress in biomolecular x-ray crystallography continues to provide important protein and nucleic acid structures. These structures could be targets for bioactive agents in the control of animal and plant diseases, or simply key to the understanding of fundamental aspects of biology. The precise interaction of such agents or candidate molecules with their targets is important in the development process. Our goal has been to provide a computational tool to assist researchers in the determination of biomolecular complexes. In any docking scheme, two conflicting requirements must be balanced: the desire for a robust and accurate procedure, and the desire to keep the computational demands at a reasonable level. The ideal procedure would find the global minimum in the interaction energy between the substrate and the target protein, exploring all available degrees of freedom (DOF) for the system. However, it must also run on a laboratory workstation within an amount of time comparable to other computations that a structural researcher may undertake, such as a crystallographic refinement. In order to meet these demands a number of docking techniques simplify the docking procedure. AutoDock combines two methods to achieve these goals: rapid grid-based energy evaluation and efficient search of torsional freedom. This guide includes information on the methods and files used by AutoDock and information on use of AutoDockTools to generate these files and to analyze results. Getting Started with AutoDock AutoDock and AutoDockTools, the graphical user interface for AutoDock are available on the WWW at: http://autodock.scripps.edu/ The WWW site also includes many resources for use of AutoDock, including detailed Tutorials that guide users through worked of basic AutoDock usage, docking with flexible rings, and virtual screening with AutoDock. Tutorials may be found at: http://autodock.scripps.edu/faqs-help/tutorial AutoDock calculations are performed in several steps: 1) preparation of coordinate files using AutoDockTools, 2) precalculation of atomic affinities using AutoGrid, 3) docking of ligands using AutoDock, and 4) analysis of results using AutoDockTools. Step 1—Coordinate File Preparation. AutoDock4.2 is parameterized to use a model of the protein and ligand that includes polar hydrogen atoms, but not hydrogen atoms bonded to carbon atoms. An extended PDB format, termed PDBQT, is used for coordinate files, which includes atomic partial charges and atom types. The current AutoDock force field uses several atom types for the most common atoms, including separate types for aliphatic and aromatic carbon atoms, and separate types for polar atoms that form hydrogen bonds and those that do not. PDBQT files also include information on the torsional degrees of freedom. In cases where specific sidechains in the protein are treated as flexible, a separate PDBQT file is also created for the sidechain coordinates. In most cases, AutoDockTools will be used for creating PDBQT files from traditional PDB files. Step2—AutoGrid Calculation. Rapid energy evaluation is achieved by precalculating atomic affinity potentials for each atom type in the ligand molecule being docked. In the AutoGrid procedure the protein is embedded in a three-dimensional grid and a probe atom is placed at each grid point. The energy of interaction of this single atom with the protein is assigned to the grid point. AutoGrid affinity grids are calculated for each type of atom in the ligand, typically carbon, oxygen, nitrogen and hydrogen, as well as grids of electrostatic and desolvation potentials. Then, during the AutoDock calculation, the energetics of a particular ligand configuration is evaluated using the values from the grids. Step 3—Docking using AutoDock. Docking is carried out using one of several search methods. The most efficient method is a Lamarckian genetic algorithm (LGA), but traditional genetic algorithms and simulated annealing are also available. For typical systems, AutoDock is run several times to give several docked conformations, and analysis of the predicted energy and the consistency of results is combined to identify the best solution. Step 4—Analysis using AutoDockTools. AutoDockTools includes a number of methods for analyzing the results of docking simulations, including tools for clustering results by conformational similarity, visualizing conformations, visualizing interactions between ligands and proteins, and visualizing the affinity potentials created by AutoGrid. What’s New AutoDock 4.2 includes several enhancements over the methods available in AutoDock 3.0. Sidechain Flexibility. AutoDock 4.2 allows incorporation of limited sidechain flexibility into the receptor. This is achieved by separating the receptor into two files, and treating the rigid portion with the AutoGrid energy evaluation and treating the flexible portion with the same methods as the flexible ligand. Force Field. The AutoDock 4.2 force field is designed to estimate the free energy of binding of ligands to receptors. It includes an updated charge-based desolvation term, improvements in the directionality of hydrogen bonds, and several improved models of the unbound state. Expanded Atom Types. Parameters have been generated for an expanded set of atom types including halogens and common metal ions. Desolvation Model. The desolvation model is now parameterized for all supported atom types instead of just carbon. Because of this, the constant function in AutoGrid is no longer used, since desolvation of polar atoms is treated explicitly. The new model requires calculation of a new map in AutoGrid which holds the charge-based desolvation information. Unbound State. Several models are available for estimating the energetics of the unbound state, including an extended model and a model where the unbound state is assumed to be identical with the protein-bound state. For users of AutoDock 4.0, there are several changes in AutoDock 4.2: Default Unbound State. The default model for the unbound state has been changed from “extended” to “bound=unbound”. This is in response to persistent problems sterically-crowded ligands. The “extended” unbound state model is available in AutoDock 4.2 through use of the “unbound extended” keyword. Backwards Compatibility. We have made every attempt to ensure that docking parameter files generated for use in AutoDock 4.0 should be correctly run by AutoDock 4.2. Support AutoDock is distributed free of charge. There are some caveats, however. Firstly, since we receive limited funding to support the academic community of users, we cannot guarantee rapid (or even slow) response to queries on installation and use. While there is documentation, it may require at least some basic Unix abilities to install. If you still need help: (1) Ask your local system administrator or programming guru for help about compiling, using Unix/Linux, etc. (2) Consult the AutoDock web site, where you will find a wealth of information and a FAQ (Frequently Asked Questions) page with answers on AutoDock: http://autodock.scripps.edu/faqs-help (3) If you can’t find the answer to your problem, send your question to the AutoDock List (ADL) or the AutoDock Forum. There are many seasoned users of computational chemistry software and some AutoDock users who may already know the answer to your question. You can find out more about the ADL on the WWW at: http://mgldev.scripps.edu/mailman/listinfo/autodock The Forum is available on the WWW at: http://mgl.scripps.edu/forum (4) If you have tried (1), (2) and (3), and you still cannot find an answer, send email to goodsell@scripps.edu for questions about AutoGrid or AutoDock; or to rhuey@scripps.edu, for questions about AutoDockTools. Thanks for your understanding! E-mail addresses Arthur J. Olson, Ph.D. olson@scripps.edu David S. Goodsell, Ph.D. goodsell@scripps.edu Ruth Huey, Ph.D. rhuey@scripps.edu Fax: + (858) 784-2860 The Scripps Research Institute, Molecular Graphics Laboratory, Department of Molecular Biology, Mail Drop MB-5, 10550 North Torrey Pines Road, La Jolla, CA 92037-1000, U.S.A. Theory Overview of the Free Energy Function AutoDock 4.2 uses a semiempirical free energy force field to evaluate conformations during docking simulations. The force field was parameterized using a large number of protein-inhibitor complexes for which both structure and inhibition constants, or Ki, are known.  The force field evaluates binding in two steps. The ligand and protein start in an unbound conformation. In the first step, the intramolecular energetics are estimated for the transition from these unbound states to the conformation of the ligand and protein in the bound state. The second step then evaluates the intermolecular energetics of combining the ligand and protein in their bound conformation. The force field includes six pair-wise evaluations (V) and an estimate of the conformational entropy lost upon binding (DðSconf):  EMBED Equation.3  where L refers to the  ligand and P refers to the  protein in a ligand-protein docking calculation. Each of the pair-wise energetic terms includes evaluations for dispersion/repulsion, hydrogen bonding, electrostatics, and desolvation:  EMBED Equation.3  The weighting constants W have been optimized to calibrate the empirical free energy based on a set of experimentally-determined binding constants. The first term is a typical 6/12 potential for dispersion/repulsion interactions. The parameters are based on the Amber force field. The second term is a directional H-bond term based on a 10/12 potential. The parameters C and D are assigned to give a maximal well depth of 5 kcal/mol at 1.9Å for hydrogen bonds with oxygen and nitrogen, and a well depth of 1 kcal/mol at 2.5Å for hydrogen bonds with sulfur. The function E(t) provides directionality based on the angle t from ideal h-bonding geometry. The third term is a screened Coulomb potential for electrostatics. The final term is a desolvation potential based on the volume of atoms (V) that surround a given atom and shelter it from solvent, weighted by a solvation parameter (S) and and exponential term with distance-weighting factor sð=3.5Å. For a detailed presentation of these functions, please see our published reports, included in Appendix II. By default, AutoGrid and AutoDock use a standard set of parameters and weights for the force field. The parameter_file keyword may be used, however, to use custom parameter files. The format of the parameter file is described in the Appendix I.  Viewing Grids in AutoDockTools. The protein is shown on the left in white bonds, and the grid box is shown on the right side. The blue contours surround areas in the box that are most favorable for binding of carbon atoms, and the red contours show areas that favor oxygen atoms. A ligand is shown inside the box at upper right.  AutoDock Potentials. Examples of the four contributions to the AutoDock force field are shown in this graph. The dispersion/repulsion potential is for interaction between two carbon atoms. The hydrogen bond potential, which extends down to a minimum of about –2 kcal/mol, is shown for an oxygen-hydrogen interaction. The electrostatic potential is shown for interaction of two oppositely-charged atoms with a full atomic charge. The desolvation potential is shown for a carbon atom, with approximately 10 atoms displacing water at each distance. Using AutoDock STEP 1: Preparing Coordinates The first step is to prepare the ligand and receptor coordinate files to include the information needed by AutoGrid and AutoDock. These coordinate files are created in an AutoDock-specific coordinate file format, termed PDBQT, which includes: 1) Polar hydrogen atoms; 2) Partial charges; 3) Atom types; 4) Information on the articulation of flexible molecules. For a typical docking calculation, you will create a file of coordinates for the receptor, and a separate file of coordinates for the ligand. In dockings where selected amino acids in the receptor are treated as flexible, you will create a third file that includes the coordinates of the atoms in the flexible portions of the receptor. In a typical study, the user prepares coordinate files in several steps using AutoDockTools. The first two steps may be performed using the tools in the Edit menu of AutoDockTools, or with other molecular modeling programs: 1) Add hydrogen atoms to the molecule. 2) Add partial charges. Then, read the molecule into AutoDockTools using the Ligand (for the ligand) or Grid (for the receptor) menus, and create the PDBQT file: 3) Delete non-polar hydrogens and merge their charges with the carbon atoms. 4) Assign atom types, defining hydrogen bond acceptors and donors and aromatic and aliphatic carbon atoms. 5) Choose a root atom that will act as the root for the torsion tree description of flexibility. 6) Define rotatable bonds and build the torsion tree. There are a few things to keep in mind during this process: AutoDockTools and PMV currently use Babel to add hydrogen atoms and assign charges. Unfortunately Babel has trouble with some molecules. In those cases, hydrogen positions and charges may be assigned by the user’s preferred method, e.g. using Reduce, InsightII, Quanta, Sybyl, AMBER or CHARMm. In addition, most modeling systems add polar hydrogens in a default orientation, typically assuming each new torsion angle is 0° or 180°. Without some form of refinement, this can lead to spurious locations for hydrogen bonds. One option is to relax the hydrogens and perform a molecular mechanics minimization on the structure. Another is to use a program like “pol_h” which takes as input the default-added polar hydrogen structure, samples favorable locations for each movable proton, and selects the best position for each. This “intelligent” placement of movable polar hydrogens can be particularly important for tyrosines, serines and threonines. Care should be taken when the PDB file contains disordered residues, where alternate location indicators (column 17) have been assigned. For each such atom, the user must select only one of the possible alternate locations, making sure that a locally consistent set is chosen. Please note: coordinate preparation is the most important step in the docking simulation. The quality and accuracy of the docked results will only be as good as the quality of the starting coordinates. Be critical and carefully examine hydrogen positions, atom type assignments, partial charges, and articulation of the molecules to ensure that they make sense chemically. If you are using the Babel method within AutoDockTools to add charges and hydrogens, carefully check the results and make corrections if necessary—it often has trouble with molecules such as nucleotides. Creating PDBQT files in AutoDockTools Overview of AutoDockTools AutoDockTools is a set of commands implemented within the Python Molecular Viewer (PMV). It is available at: http://autodock.scripps.edu/resources/adt. The AutoDockTools window has several parts: 1) at the top are menus that access the general methods available in PMV. These include tools for reading and writing coordinates and images, for modifying coordinates, for selection, and for visualization. 2) a row of buttons allows quick access to the most popular tools of PMV 3) below the buttons, there are a series of menus that access the AutoDock-specific tools of AutoDockTools. 4) the 3-D molecular viewer is at the center. 5) the Dashboard, located below the viewer, allows quick selection, visualization, and coloring of molecules currently displayed in the viewer.  Hydrogen Atoms and Charges The tools available in PMV are used to read coordinates in PDB and other formats, to add hydrogens, to select portions of the molecule, and to add partial charges. These functions are all accessed through menus at the top of the PMV window. A few useful commands will be described here—for more information on the many other functions of PMV, please see the PMV documentation. File>ReadMolecule: opens a browser that allows reading of PDB coordinate files Edit>Delete: several options for deleting entire molecules, selected sets of atoms, or hydrogen atoms. Edit>Hydrogens>Add: options for adding all hydrogens or polar hydrogens using Babel. Edit>Charges: options for computing Gasteiger charges for arbitrary molecules using Babel. Ligand PDBQT Files – the “Ligand” Menu Once ligand coordinates are created with hydrogen atoms and charges, they can be processed in the “Ligand” menu to create the ligand PDBQT file. Ligand>Input>QuickSetup: uses defaults to create the PDBQT file. PDB files can be read from the PMV viewer or from a file, and written directly to a new PDBQT file. Please note that hydrogen atoms will not be added. Ligand>Input>Open: reads coordinates from a file. Ligand>Input>Choose: chooses a molecule already read into PMV. Ligand>Input>OpenAsRigid: reads an existing PDBQT file and writes a new file with NO active torsions. TorsionTree>ChooseRoot: manual selection of the root atom. TorsionTree>DetectRoot: automatic detection of the root that provides the smallest largest subtree. TorsionTree>ShowRootExpansion: for molecules with several atoms in the root, displays small spheres to show all atoms in the root, including atoms connected to each root atom by rigid bonds. TorsionTree>ShowRootMarker: displays a sphere on the root atom. TorsionTree>ChooseTorsions: launches an interactive browser for choosing rotatable bonds. Rotatable bonds are shown in green, and non-rotatable bonds are shown in red. Bonds that are potentially rotatable but treated as rigid, such at amide bonds and bonds that are made rigid by the user, are shown in magenta. Rotation of rotatable bonds may be switched on and off by clicking on the bonds. TorsionTree>SetNumberOfTorsions: sets the number of rotatable bonds in the ligand by leaving the specified number of bonds as rotatable. The two options will choose the torsions that rotate either the fewest atoms in the ligand or the most atoms in the ligand. AromaticCarbon>SetNames: clicking on atom positions will switch carbon atoms between aromatic and aliphatic. Aromatic carbons are shown in green. Click on the “Stop” button when finished. AromaticCarbon>AromaticityCriterion: Sets the angular deviation from planarity that AutoDockTools uses to identify aromatic rings. Ligand>Output:opens a browser to write the formatted PDBQT file. Rigid Receptor PDBQT Files – the “Grid” Menu For docking calculations using rigid receptor coordinates, add the hydrogen atoms and charges in PMV, then read the coordinates into AutoDockTools using the “Grid” menu. Grid>Macromolecule>Open: launches a browser to open an existing PDBQT file. Grid>Macromolecule>Choose: chooses a molecule that has been previously read into PMV. It will merge non-polar hydrogen atoms and charges, assign aromatic carbons, and prompt the user to write a PDBQT file. Flexible Receptor PDBQT Files – the “FlexibleResidues” Menu For docking calculations with selected flexibility in the receptor, add the hydrogen atoms and charges in PMV, then create two PDBQT files in AutoDockTools, one for the rigid portion of the receptor and one for the flexible atoms. FlexibleResidues>Input>OpenMacromolecule: launches a browser to open an existing PDBQT file. FlexibleResidues>Input>ChooseMacromolecule: chooses a molecule that has been previously read into PMV. It will merge non-polar hydrogen atoms and charges, assign aromatic carbons, and prompt the user to write a PDBQT file. FlexibleResidues>ChooseTorsionsInCurrentlySelectedResidues: flexible residues are chosen using the tools in the PMV “Select” menu, then this option is used to assign these residues as flexible. As with the ligand, you can choose which bonds to keep rotatable by clicking on the bonds. FlexibleResidues>Output>SaveRigidPDBQT: FlexibleResidues>Output>SaveFlexiblePDBQT: these two commands launch a browser to write PDBQT files for the rigid portion of the receptor and the flexible portion of the receptor. STEP 2: Running AutoGrid AutoDock requires pre-calculated grid maps, one for each atom type present in the ligand being docked. This helps to make the docking calculations fast. These maps are calculated by AutoGrid. A grid map consists of a three dimensional lattice of regularly spaced points, surrounding (either entirely or partly) and centered on some region of interest of the macromolecule under study. This could be a protein, enzyme, antibody, DNA, RNA or even a polymer or ionic crystal. Typical grid point spacing varies from 0.2Å to 1.0Å, and the default is 0.375Å (roughly a quarter of the length of a carbon-carbon single bond). Each point within the grid map stores the potential energy of a ‘probe’ atom or functional group that is due to all the atoms in the macromolecule. AutoGrid requires an grid parameter file to specify the files and parameters used in the calculation. The grid parameter file usually has the extension “.gpf”. As described below, AutoDockTools may be used to create the grid parameter file. A full description of the grid parameter file is included in Appendix I. To run AutoGrid, the command is issued as follows: % autogrid4 -p macro.gpf [-l macro.glg] where ‘-p macro.gpf’ specifies the grid parameter file, and ‘-l macro.glg’ specifies the log file written during the grid calculation. If no log file is specified, the output is written to the terminal. AutoGrid writes out the grid maps in ASCII form, for readability and portability; AutoDock expects ASCII format grid maps. For a description of the format of the grid map files, see Appendix I. Check the minimum and maximum energies in each grid map: these are reported at the end of the AutoGrid log file (here, it is “macro.glg”). Minimum van der Waals’ energies and hydrogen bonding energies are typically -10 to -1 kcal/mol, while maximum van der Waals’ energies are clamped at +105 kcal/mol. Electrostatic potentials tend to range from around -103 to +103 kcal/mol/e: if these are both 0, check to make sure that partial charges have been assigned on the macromolecule. As well as the grid maps, AutoGrid creates two files, with the extensions ‘.fld’, and ‘.xyz’. The former is a field file summarizing the grid maps, and the latter describes the spatial extent of the grids in Cartesian space. Creating grid parameter files in AutoDockTools The tools available in “grid” menu of AutoDockTools may be used to create grid parameter files. Grid>OpenGPF: gets parameters from an existing grid parameter file. Grid>Macromolecule: has options for opening an existing PDBQT file or choosing a molecule that has been read using PMV. Grid>SetMapTypes: tools to define the atom types for the grids that will be calculated. Grids must be calculated for each type of atom in the ligand, and if flexible sidechains are used in the receptor, their atom types must also be included. The option “Directly” allows the user to input the list of atom types directly. Other options allow the user to define the atom types based on a ligand or flexible residue that has been read by PMV, or to open ligand or flexible residue PDBQT and use the atom types in these files. Grid>SetMapTypes>SetUp CovalentMap: specifies parameters for creation of a covalent map, which may be used in specialized applications to favor binding of a given ligand atom in a single position. This is particularly useful for docking of covalent complexes between ligands and proteins. This will calculate a separate grid with atom type “Z” with a favorable Gaussian well at the coordinates given. The potential will have zero energy at the site, rising to the energy barrier height in surrounding areas. Grid>GridBox: launches interactive commands for setting the grid dimensions and center. To enter numbers on the thumbwheel, place the cursor over the thumbwheel and type in the new value. Right clicking on the thumbwheel gives more options. IMPORTANT: when finished, use the “close saving current” option in the “File” menu on the Grid Options Panel. Options in the “Center” menu on the browser provide different methods to choose the center of the grid box. Grid>OtherOptions: allows specification and editing of an existing parameter file. Grid>Output: writes a new grid parameter file. Grid>EditGPF: interactive editor for grid parameter files, which allows viewing of the lastest grid parameter file written by AutoDockTools. STEP 3: Docking with AutoDock AutoDock uses one of several conformational search algorithms to explore the conformational states of a flexible ligand, using the maps generated by AutoGrid to evaluate the ligand-protein interaction at each point in the docking simulation. In a typical docking, the user will dock a ligand several times, to obtain multiple docked conformations. The results may be clustered to identify similar conformations—this is described in more detail in the section on Analysis (Step 4, below). AutoDock requires: 1) grip maps for each atom type in the ligand, calculated by AutoGrid, 2) a PDBQT file for the ligand, and 3) a docking parameter file that specifies the files and parameters for the docking calculation. AutoDockTools may be used to generate the docking parameter file, as described below, which typically has the extension “.dpf”. A full description of the docking parameter file is included in Appendix I. The final docked coordinates are written into the docking log file. As described in Step 4 below, these docked conformations may be viewed using AutoDockTools, they may be written as PDBQT files using AutoDockTools, or they may be taken directly from the docking log file using a text editor. An AutoDock calculation is started from the command line using the following command: % autodock4 [-k][-i][-u][-t] -p lig.dpf [-l lig.dlg] Input parameters are specified by “-p lig.dpf”, and the log file containing the output and results from the docking is defined by “-l lig.dlg”. This is the normal usage of AutoDock, and performs a standard docking calculation. -p dpf_filename Specifies the docking parameter file. -l dlg_filename Specifies the docking log file. If this is omitted, output will be written to the terminal and the results of the docking will not be saved. -k keep the original residue number of the input ligand PDBQT file. Normally AutoDock re-numbers the starting position to residue-number 0, and any cluster-representatives are numbered incrementally from 1, according to their rank (rank 1 is the lowest energy cluster). -i This is used to ignore any grid map header errors that may arise due to conflicting filenames. This overrides the header checking that is normally performed to ensure compatible grid maps are being used. -u, -h This returns a helpful message describing the command line usage of AutoDock. -t This instructs AutoDock to parse the PDBQ file to check the torsion definitions, and then stop. -version This returns a message describing the version of AutoDock being used. Choosing a protocol for your application AutoDock provides a number of different methods for doing the docking simulation, and different methods might be useful for different applications. This section includes some guidelines for choosing the best approach. 1) Conformation Search. AutoDock provides several methods for doing the conformation search. Currently, the Lamarckian Genetic Algorithm provides the most efficient search for general applications, and in most cases will be the technique used. It it typically effective for systems with about 10 rotatable bonds in the ligand. The Genetic Algorithm may also be run without the local search, but this is typically less efficient than the Lamarckian GA-LS combination. Simulated Annealing is also less efficient that the Lamarckian Genetic Algorithm, but it can be useful in applications where search starting from a given point is desired. Local Search may be used to optimize a molecule in its local environment. 2) Number of Evaluations. Each of the search methods include parameters for determining the amount of computational effort that will be used in the search. In the GA methods, this parameter is ga_num_evals, and in simulated annealing, this is nacc and nrej. The defaults given for these parameters are typically sufficient for docking systems with 10 or fewer rotatable bonds, and shorter simulations may often be used for systems with very few rotatable bonds. For complex systems with many more rotatable bonds that this, it is not generally effective to simply increase the number of evaluations. Rather, it is best to look for simpler formulations of the system, such as breaking a large ligand into two pieces and docking them separately, or freezing some rotatable bonds in likely conformations. 3) Model for the Unbound Ligand. In order to estimate a free energy of binding, AutoDock needs to estimate an energy for the unbound state of the ligand and protein. Several options are available for this. By default, AutoDock4.2 uses the assumption that the conformation of the unbound ligand and protein are the same as the conformation of the ligand and protein in the complex. Because these two conformations are the same, the total contribution of the internal energy (the interaction of atoms within the ligand or the interaction of atoms within the protein) will be zero, and reported in line 4 of the energy breakdown in the docking log file. AutoDock4.0 used a different model, where the ligand was assumed to be in an extended state in solution, and an energy was calculated for this extended state before the docking simulation was performed. This model may be used in AutoDock4.2 by using the key word “unbound_model_extended.” This keyword will launch the calculation of the extended model and then will report the difference between the internal energy of the unbound model and the internal energy of the ligand when it is bound to the protein. In studies where many separate dockings are performed with the same ligand, this energy for the extended ligand may be precalculated and then used in the free energy calculation by using the key word “unbound_model_extended_energy VALUE.” The user may also use other methods to calculate the energy of the unbound ligand outside of AutoDock. In this case, the keyword “unbound_energy VALUE” may be used to set the internal energy of the unbound state to a desired value. This value will then be used in the difference between the bound and unbound states to estimate the free energy. 4) Special Cases. AutoDock4.2 includes a number of optional methods for use in specialized applications. For instance, the keyword intnbp_r_eps may be used to override the standard parameters for the internal energy calculation. This has been used to model flexible cyclic molecules, but creating a special set of atom types to close rings during a docking simulation (this method is described in more detail in a tutorial on the AutoDock WWW site). Other optional features include methods for adding torsional constraints, and options for modifying the force field and analysis. Creating docking parameter files in AutoDockTools The tools available in “Docking” menu of AutoDockTools may be used to create docking parameter files. Docking>OpenDPF: gets parameters from an existing docking parameter file. Docking>Macromolecule>SetRigidFilename: Docking>Macromolecule>SetFlexibleResiduesFilename: these two commands specify the PDBQT file name that will be used for the rigid receptor, and if flexible receptor residues are used, specifies the PDBQT file name for the flexible portion of the receptor. Docking>Ligand>Choose Docking>Ligand>Open: These two commands allow the user to choose a ligand that is already read into ADT, or open an existing ligand PDBQT file. Docking>Ligand>Ligand_Parameters: opens a panel for setting various ligand parameters, including the starting values for the translation, rotation, and torsion angles. For details, see the full description of the docking parameter file in the Appendix I. Docking>SearchParameters>GeneticAlgorithmParameters: Docking>SearchParameters>SimulatedAnnealingParameters: Docking>SearchParameters>LocalSearchParameters: these three commands open a panel for setting the parameters used by each of the search algorithms, such as temperature schedules in simulated annealing and mutation/crossover rates in genetic algorithms. For details of each parameter, see the full description in the Appendix. Docking>DockingParameters: opens a panel for setting the parameters used during the docking calculation, including options for the random number generator, options for the force field, step sizes taken when generating new conformations, and output options. For details of each parameter, see the full description in the Appendix I. Docking>OtherOptions: specifies the name of an external atomic parameter file, if used. Docking>OutPut>LamarckianGA: Docking>OutPut>GeneticAlgorithm: Docking>OutPut>SimulatedAnnealing: Docking>Output>LocalSearch: These four commands write the docking parameter file using one of the four available search methods. Docking>Edit: interactive editor for docking parameter files, which allows viewing of the lastest docking parameter file written by AutoDockTools. STEP 4: Evaluating the Results of a Docking At the end of a docking simulation, AutoDock writes the coordinates for each docked conformation to the docking log file, along with information on clustering and interaction energies. AutoDockTools provides options for analyzing the information stored in the docking log file. Information in the Docking Log The analysis command in the docking parameter file causes AutoDock to perform a cluster analysis of the different docked conformations. The results of this analysis are reported as a histogram, which may be found by searching for the word “HISTOGRAM” (all in capital letters) in the docking log file. This is followed by a table of RMSD values within each cluster. AutoDock then writes coordinates for the conformation of best predicted energy in each cluster (to write coordinates for all conformations, include the keyword write_all in the docking parameter file). A header for each conformation includes information on the predicted energy of binding, broken down into several components, along with information on the state variables of the conformation. The coordinates are written in a modified PDB format, with four real values appended after the x,y,z coordinates: the vdW+hbond energy of interaction of the atom, the electrostatic interaction of the atom, the partial charge, and the RMSD from the reference conformation. Analyzing Docking Results with AutoDockTools Options in the “Analyze” menu of AutoDockTools may be used to process and analyze the results from a docking simulation. Analyze>Dockings>Open: opens a docking log file. Analyze>Dockings>OpenAll: opens a set of docking log files in a directory. Analyze>Dockings>Select: selects from a set of log files previously read into AutoDockTools. Analyze>Dockings>Clear: clears log files that have been read into AutoDockTools. Analyze>Dockings>ShowAsSpheres: creates a sphere at the center of mass of each docked conformation, which may be colored according to the predicted energy of interaction. Analyze>Dockings>ShowInteractions: creates a specialized visualization to highlight interactions between the docked conformation of the ligand and the receptor. By default, the ligand is shown as ball-and-stick, surrounded by a molecular surface. The surface is colored with atomic colors in regions that contact the receptor, and gray in regions that are not in contact. Portions of the receptor that are in contact with the ligand are shown with ball-and-stick and spacefilling spheres. Hydrogen bonds are shown as a string of small spheres. A dialogue box is also launched that provides many other options for visualization. Analyze>Macromolecule: options to open a macromolecule PDBQT file or choose a macromolecule that is already read into PMV. Grids>Open Grids>OpenOther: Opens a grid map file and launches the AutoDockTools grid visualizer. A dialogue box allows specification of the contour level and several rendering options. The contour level slider and input box limits the range to favorable energies. The “sampling” value is used to create coarse representations of complex maps—set to 1, it uses the actual grid spacing, set to higher values, it decimates the map to coarser grid spacing. The “Grid3D” tool is also available in the PMV menu for more advanced representation methods for grid visualization. The “OpenOther” command allows opening of grid map files that are not specified in the current docking log that is being displayed. Conformations>Play Conformations>PlayRankedByEnergy: Opens a window with controls for stepping through conformations as a movie. “Play” will use the order of conformations as they were found in the docking calculations, and “PlayRankedByEnergy” will order the conformations from lowest energy to highest energy. The “&” button opens a window with additional options: ShowInfo opens a panel that displays information on the predicted energy of interaction, RMSD, etc. BuildHbonds and ColorbyATOM/vdW/elect/total allow visualization of hbonds and interaction energies. PlayMode and PlayParameters modify the parameters of the player. BuildCurrent will build a new set of coordinates in the viewer for the conformation currently specified in the player. This is useful for displaying multiple conformations in the same view. BuildAll will build coordinates for all conformations in the player. WriteCurrent will write a PDBQT file for the current conformation in the player. WriteAll will write separate PDBQT files for all conformations in the player. WriteComplex will write a PDBQT file for the current conformation of the ligand and the receptor. Conformations>Load: Launches an interactive browser that allows selection of clustered docked conformations. Information on the predicted interaction energy is shown at the top, and individual conformations may be chosen in the bottom panel. The “rank” value gives the cluster_rank—for instance, “1_3” is the third most favorable conformation in the best cluster. Buttons at the bottom, which may be revealed by enlarging the the window, will write the current coordinates and dismiss the window. Clusterings>Show: Tools to show an interactive histogram of clustered conformations. Clusterings>Recluster: Reclusters docked conformations based on new tolerances. Several values may be input in the dialogue window for use in reclustering. The results may be analyzed using Clusterings>Show. Clusterings>ReclusterOnSubset: Reclusters docked conformations using only a selected set of atoms. The selection is performed using the tools in the “select” menu of PMV, and then using the “save current selection as a set” option. AutoDock File Formats PDBQT Format for Coordinate Files Extension: .pdbqt “ATOM•ð•ð%5d•ð%-4s%1s%-3s•ð%1s%4d%1s•ð•ð•ð%8.3f%8.3f%8.3f%6.2f%6.2f%4s%6.3f•ð%2s \n", atom_serial_num, atom_name, alt_loc, res_name, chain_id, res_num, ins_code, x, y, z, occupancy, temp_factor, footnote, partial_charge, atom_type (The  •ð symbol is used to indicate one space.) The PDBQT format adds four things to standard formatted PDB files: 1) partial charges are added to each ATOM or HETATM record after the temperature factor (columns 67-76). 2) atom types (which may be one or two letters) are added to each ATOM or HETATM record after the partial charge (columns 78-79). 3) To allow flexibility in the ligand, it is necessary to assign the rotatable bonds. AutoDock can handle up to MAX_TORS rotatable bonds: this parameter is defined in “autodock.h”, and is ordinarily set to 32. If this value is changed, AutoDock must be recompiled. Please note that AutoDock4.2 is currently effective for systems with roughly 10 torsional degrees of freedom, and systems with more torsional flexibility may not give consistent results. Torsions are defined in the PDBQT file using the following keywords: ROOT / ENDROOT BRANCH / ENDBRANCH These keywords use the metaphor of a tree. See the diagram below for an example. The “root” is defined as the central portion of the ligand, from which rotatable ‘branches’ sprout. Branches within branches are possible. Nested rotatable bonds are rotated in order from the “leaves” to the “root”. The PDBQT keywords must be carefully placed, and the order of the ATOM or HETATM records often need to be changed in order to fit into the correct branches. AutoDockTools is designed to assist the user in placing these keywords correctly, and in re-ordering the ATOM or HETATM records in the ligand PDBQT file. 4) The number of torsional degrees of freedom, which will be used to evaluate the conformational entropy, is specified using the TORSDOF keyword followed by the integer number of rotatable bonds. In the current AutoDock 4.2 force field, this is the total number of rotatable bonds in the ligand, including rotatable bonds in hydroxyls and other groups where only hydrogen atoms are moved, but excluding bonds that are within cycles. Note: AutoDockTools, AutoGrid and AutoDock do not recognize PDB “CONECT” records, neither do they output them. Sample PDBQT file REMARK 4 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_1 and CA_5 REMARK 2 A between atoms: CA_5 and CB_6 REMARK 3 A between atoms: CA_5 and C_13 REMARK 4 A between atoms: CB_6 and CG_7 ROOT ATOM 1 CA PHE A 1 25.412 19.595 12.578 1.00 12.96 0.287 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 1 25.225 18.394 13.381 1.00 13.04 -0.065 N ATOM 3 HN3 PHE A 1 25.856 17.643 13.100 1.00 0.00 0.275 HD ATOM 4 HN2 PHE A 1 25.558 18.517 14.337 1.00 0.00 0.275 HD ATOM 5 HN1 PHE A 1 24.247 18.105 13.350 1.00 0.00 0.275 HD ENDBRANCH 1 2 BRANCH 1 6 ATOM 6 CB PHE A 1 26.873 20.027 12.625 1.00 12.45 0.082 C BRANCH 6 7 ATOM 7 CG PHE A 1 27.286 20.629 13.923 1.00 12.96 -0.056 A ATOM 8 CD2 PHE A 1 27.470 22.001 14.050 1.00 12.47 0.007 A ATOM 9 CE2 PHE A 1 27.877 22.571 15.265 1.00 13.98 0.001 A ATOM 10 CZ PHE A 1 28.108 21.754 16.360 1.00 13.84 0.000 A ATOM 11 CE1 PHE A 1 27.919 20.380 16.242 1.00 13.77 0.001 A ATOM 12 CD1 PHE A 1 27.525 19.821 15.027 1.00 11.32 0.007 A ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 1 13 ATOM 13 C PHE A 1 25.015 19.417 11.141 1.00 13.31 0.204 C ATOM 14 O2 PHE A 1 24.659 20.534 10.507 1.00 12.12 -0.646 OA ATOM 15 O1 PHE A 1 25.024 18.283 10.608 1.00 13.49 -0.646 OA ENDBRANCH 1 13 TORSDOF 4  PDBQT Format for Flexible Receptor Sidechains Flexible sidechains in the receptor are treated explicitly during AutoDock simulation. AutoDock requres a separate PDBQT file with atomic coordinates of the sidechains that will be treated as flexible. Atomic coordinates and branching keywords for each amino acid is placed between BEGIN_RES and END_RES records. The atom linking the amino acid to the protein, which will remain in fixed position during the simulation, is included as the root. The atoms included in the flexible residue PDBQT must be omitted from the PDBQT for the rigid portions of the receptor. For instance, in the example below, the CA atom of the PHE residue is used as the root of the flexible residue. It is included in the flexible sidechain PDBQT file, and it will be omitted from the rigid protein PDBQT file. Sample flexible residue file, with two flexible amino acids BEGIN_RES PHE A 53 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: CA and CB REMARK 2 A between atoms: CB and CG ROOT ATOM 1 CA PHE A 53 25.412 19.595 12.578 1.00 12.96 0.180 C ENDROOT BRANCH 1 2 ATOM 2 CB PHE A 53 26.873 20.027 12.625 1.00 12.45 0.073 C BRANCH 2 3 ATOM 3 CG PHE A 53 27.286 20.629 13.923 1.00 12.96 -0.056 A ATOM 4 CD1 PHE A 53 27.525 19.821 15.027 1.00 11.32 0.007 A ATOM 5 CE1 PHE A 53 27.919 20.380 16.242 1.00 13.77 0.001 A ATOM 6 CZ PHE A 53 28.108 21.754 16.360 1.00 13.84 0.000 A ATOM 7 CE2 PHE A 53 27.877 22.571 15.265 1.00 13.98 0.001 A ATOM 8 CD2 PHE A 53 27.470 22.001 14.050 1.00 12.47 0.007 A ENDBRANCH 2 3 ENDBRANCH 1 2 END_RES PHE A 53 BEGIN_RES ILE A 54 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 3 A between atoms: CA and CB REMARK 4 A between atoms: CB and CG1 ROOT ATOM 9 CA ILE A 54 24.457 20.591 9.052 1.00 12.30 0.180 C ENDROOT BRANCH 9 10 ATOM 10 CB ILE A 54 22.958 20.662 8.641 1.00 11.82 0.013 C ATOM 11 CG2 ILE A 54 22.250 19.367 9.046 1.00 12.63 0.012 C BRANCH 10 12 ATOM 12 CG1 ILE A 54 22.266 21.867 9.298 1.00 13.03 0.002 C ATOM 13 CD1 ILE A 54 20.931 22.246 8.670 1.00 14.42 0.005 C ENDBRANCH 10 12 ENDBRANCH 9 10 END_RES ILE A 54 AutoGrid Grid Parameter File: GPF Extension: .gpf The grid parameter file specifies an AutoGrid calculation, including the size and location of the grid, the atom types that will be used, the coordinate file for the rigid receptor, and other parameters for calculation of the grids. Unlike previous versions of AutoGrid, the pairwise atomic parameters are now read from a separate file (described below) or taken from defaults in AutoGrid. All delimiters where needed are white spaces. Default values assigned by AutoDockTools, where applicable, are given here in square brackets [thus]. A comment must be prefixed by the “#” symbol, and can be placed at the end of a parameter line, or on a line of its own. Although ideally it should be possible to give these keywords in any order, not every possible combination has been tested, so it would be wise to stick to the following order. AutoGrid Keywords and Commands parameter_file (optional) User defined atomic parameter file (format described in the next section). By default, AutoGrid uses internal parameters. npts [40, 40, 40] Number of x-, y- and z-grid points. Each must be an even integer number. When added to the central grid point, there will be an odd number of points in each dimension. The number of x-, y- and z-grid points need not be equal. gridfld The grid field filename, which will be written in a format readable by AutoDock. The filename extension is ‘.fld’. spacing [0.375 Å] The grid point spacing, in Å. Grid points are orthogonal and uniformly spaced in AutoDock: this value is used in each dimension. receptor_types [A C HD N OA SA] Atom types present in the receptor, separated by spaces; e.g. for a typical protein, this will be, “A C HD N OA SA”. Atom types are one or two letters, and several specialized types are used in the AutoDock4.2 forcefield, including: C (aliphatic carbon), A (aromatic carbon), HD (hydrogen that donates hydrogen bond), OA (oxygen that accepts hydrogen bond), N (nitrogen that doesn’t accept hydrogen bonds), SA (sulfur that accepts hydrogen bonds). ligand_types [A C HD N NA OA SA] Atom types present in the ligand, separated by spaces, such as, “A C HD N NA OA SA”. receptor Macromolecule filename, in PDBQT format. gridcenter gridcenter auto [auto] The user can explicitly define the center of the grid maps, respectively the x, y and z coordinates of the center of the grid maps (units: Å, Å, Å.) Or the keyword “auto” can be given, in which case AutoGrid will center the grid maps on the center of the macromolecule. smooth [0.5 Å] Smoothing parameter for the pairwise atomic affinity potentials (both van der Waals and hydrogen bonds). For AutoDock4, the force field has been optimized for a value of 0.5 Å. map Filename of the grid map for each ligand atom type; the extension is usually “.X.map”, where “X” is the atom type. One line is included for each atom type in the ligand_types command, in the order given in that command. elecmap Filename for the electrostatic potential energy grid map to be created; filename extension ‘.e.map’. dsolvmap Filename for the desolvation potential energy grid map to be created; filename extension ‘.d.map’. dielectric [-0.1465] Dielectric function flag: if negative, AutoGrid will use distance-dependent dielectric of Mehler and Solmajer; if the float is positive, AutoGrid will use this value as the dielectric constant. AutoDock4 has been calibrated to use a value of –0.1465. Atomic Parameter File Filename: AD4.2_bound.dat Atomic parameters are assigned by default from values internal to AutoGrid and AutoDock, but custom parameters may be read from a file. The file includes weighting parameters for each term in the free energy function, and parameters for each atom type. FE_coeff-vdW FE_coeff-hbond FE_coeff-estat FE_coeff-desolv FE_coeff-tors Weighting parameters for each term in the empirical free energy force field. atom_par 6* 4* Pairwise atomic parameters for each type of atom. Each record includes: 1. Atom type. 2. Rii = sum of the vdW radii of two like atoms (Å). 3. epsii = vdW well depth (kcal/mol) 4. vol = atomic solvation volume (Å^3) 5. Rij_hb = H-bond distance between heteroatom and hydrogen (Å) value is included in the heteroatom record and set to zero for hydrogens 6. epsij_hb = well depth for hydrogen bonds (kcal/mol) 7. hbond = integer indicating the type of hbond 0, no hbond 1, spherical H donor 2, directional H donor 3, spherical acceptor 4, directional N acceptor 5, directional O/S acceptor 8. rec_index = initialized to –1, used to hold number of atom types 9. map_index = initialized to –1, used to hold the index of the AutoGrid map 10. bond_index = used to detect bonds of different lengths, see “mdist.h” for information Default Atomic Parameter File # #               Free Energy Coefficient #               ------ FE_coeff_vdW    0.1662 FE_coeff_hbond  0.1209 FE_coeff_estat  0.1406 FE_coeff_desolv 0.1322 FE_coeff_tors   0.2983 # #        Atom   Rii                             Rij_hb       rec_index #        Type         epsii           solpar         epsij_hb    map_index #                            vol                          hbond     bond_index #        --     ----  -----  -------  --------  ---  ---  -  --  -- -- atom_par H      2.00  0.020   0.0000   0.00051  0.0  0.0  0  -1  -1  3 # Non H-bonding Hydrogen atom_par HD     2.00  0.020   0.0000   0.00051  0.0  0.0  2  -1  -1  3 # Donor 1 H-bond Hydrogen atom_par HS     2.00  0.020   0.0000   0.00051  0.0  0.0  1  -1  -1  3 # Donor S Spherical Hydrogen atom_par C      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0 # Non H-bonding Aliphatic Carbon atom_par A      4.00  0.150  33.5103  -0.00052  0.0  0.0  0  -1  -1  0 # Non H-bonding Aromatic Carbon atom_par N      3.50  0.160  22.4493  -0.00162  0.0  0.0  0  -1  -1  1 # Non H-bonding Nitrogen atom_par NA     3.50  0.160  22.4493  -0.00162  1.9  5.0  4  -1  -1  1 # Acceptor 1 H-bond Nitrogen atom_par NS     3.50  0.160  22.4493  -0.00162  1.9  5.0  3  -1  -1  1 # Acceptor S Spherical Nitrogen atom_par OA     3.20  0.200  17.1573  -0.00251  1.9  5.0  5  -1  -1  2 # Acceptor 2 H-bonds Oxygen atom_par OS     3.20  0.200  17.1573  -0.00251  1.9  5.0  3  -1  -1  2 # Acceptor S Spherical Oxygen atom_par F      3.09  0.080  15.4480  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Fluorine atom_par Mg     1.30  0.875   1.5600  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Magnesium atom_par MG     1.30  0.875   1.5600  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Magnesium atom_par P      4.20  0.200  38.7924  -0.00110  0.0  0.0  0  -1  -1  5 # Non H-bonding Phosphorus atom_par SA     4.00  0.200  33.5103  -0.00214  2.5  1.0  5  -1  -1  6 # Acceptor 2 H-bonds Sulphur atom_par S      4.00  0.200  33.5103  -0.00214  0.0  0.0  0  -1  -1  6 # Non H-bonding Sulphur atom_par Cl     4.09  0.276  35.8235  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Chlorine atom_par CL     4.09  0.276  35.8235  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Chlorineatom_par Ca     1.98  0.550   2.7700  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Calcium atom_par CA     1.98  0.550   2.7700  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Calcium atom_par Mn     1.30  0.875   2.1400  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Manganese atom_par MN     1.30  0.875   2.1400  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Manganese atom_par Fe     1.30  0.010   1.8400  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Iron atom_par FE     1.30  0.010   1.8400  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Iron atom_par Zn     1.48  0.550   1.7000  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Zinc atom_par ZN     1.48  0.550   1.7000  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Zinc atom_par Br     4.33  0.389  42.5661  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Bromine atom_par BR     4.33  0.389  42.5661  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Bromine atom_par I      4.72  0.550  55.0585  -0.00110  0.0  0.0  0  -1  -1  4 # Non H-bonding Iodine atom_par Z      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0  # Non H-bonding covalent map atom_par G      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0 # Ring closure Glue Aliphatic Carbon  # SF atom_par GA     4.00  0.150  33.5103  -0.00052  0.0  0.0  0  -1  -1  0 # Ring closure Glue Aromatic Carbon   # SF atom_par J      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0 # Ring closure Glue Aliphatic Carbon  # SF atom_par Q      4.00  0.150  33.5103  -0.00143  0.0  0.0  0  -1  -1  0 # Ring closure Glue Aliphatic Carbon  # SF Grid Map File Extension: .map The first six lines of each grid map hold header information which describe the spatial features of the maps and the files used or created. These headers are checked by AutoDock to ensure that they are appropriate for the requested docking. The remainder of the file contains grid point energies, written as floating point numbers, one per line. They are ordered according to the nested loops: z(y(x)), so x is changing fastest. Sample Grid Map File GRID_PARAMETER_FILE vac1.nbc.gpf GRID_DATA_FILE 4phv.nbc_maps.fld MACROMOLECULE 4phv.new.pdbq SPACING 0.375 NELEMENTS 50 50 80 CENTER -0.026 4.353 -0.038 125.095596 123.634560 116.724602 108.233879 : Grid Map Field File Extension: .maps.fld This is essentially two files in one. It is both an AVS field file, which may be read by a number of scientific visualization programs, and and AutoDock input file with AutoDock-specific information in the comments at the head of the file. AutoDock uses this file to check that all the maps it reads in are compatible. For example, in this file, the grid spacing is 0.375 Angstroms, there are 60 intervals in each dimension (and 61 actual grid points), the grid is centered near (16., 39., 1.), it was calculated around the macromolecule ‘protein.pdbqt’, and the AutoGrid parameter file used to create this and the maps was ‘protein.gpf’. This file also points to a second file, ‘protein.maps.xyz’, which contains the minimum and maximum extents of the grid box in each dimension, x, y, and z. Finally, it lists the grid map files that were calculated by AutoGrid, here ‘protein.A.map’, ‘protein.C.map’, etc. Sample Grid Map Field File # AVS field file # # AutoDock Atomic Affinity and Electrostatic Grids # # Created by autogrid4. # #SPACING 0.375 #NELEMENTS 60 60 60 #CENTER 16.000 39.000 1.000 #MACROMOLECULE protein.pdbqt #GRID_PARAMETER_FILE protein.gpf # ndim=3 # number of dimensions in the field dim1=61 # number of x-elements dim2=61 # number of y-elements dim3=61 # number of z-elements nspace=3 # number of physical coordinates per point veclen=8 # number of affinity values at each point data=float # data type (byte, integer, float, double) field=uniform # field type (uniform, rectilinear, irregular) coord 1 file=protein.maps.xyz filetype=ascii offset=0 coord 2 file=protein.maps.xyz filetype=ascii offset=2 coord 3 file=protein.maps.xyz filetype=ascii offset=4 label=A-affinity # component label for variable 1 label=C-affinity # component label for variable 2 label=HD-affinity # component label for variable 3 label=N-affinity # component label for variable 4 label=OA-affinity # component label for variable 5 label=SA-affinity # component label for variable 6 label=Electrostatics # component label for variable 7 label=Desolvation # component label for variable 8 # # location of affinity grid files and how to read them # variable 1 file=protein.A.map filetype=ascii skip=6 variable 2 file=protein.C.map filetype=ascii skip=6 variable 3 file=protein.HD.map filetype=ascii skip=6 variable 4 file=protein.N.map filetype=ascii skip=6 variable 5 file=protein.OA.map filetype=ascii skip=6 variable 6 file=protein.SA.map filetype=ascii skip=6 variable 7 file=protein.e.map filetype=ascii skip=6 variable 8 file=protein.d.map filetype=ascii skip=6 AutoDock Docking Parameter File: DPF Extension: .dpf The docking parameter file specifies the files and parameters for an AutoDock calculation, including the map files that will be used for the docking, the ligand coordinate files, and parameters for the search. Unlike previous versions of AutoDock, the pairwise atomic parameters used for the internal energy calculation may now read from a separate file (described above), or taken from defaults in AutoDock. All delimiters where needed are white spaces. Default values assigned by AutoDockTools, where applicable, are given here in square brackets [thus]. A comment must be prefixed by the “#” symbol, and can be placed at the end of a parameter line, or on a line of its own. Although ideally it should be possible to give these keywords in any order, not every possible combination has been tested, so it would be wise to stick to the following order. Parameter to set the amount of output outlev [1] Diagnostic output level. For SA (simulated annealing): 0 = no output, 1 = minimal output, 2 = full state output at end of each cycle; 3 = detailed output for each step. For GA and GA-LS (genetic algorithm-local search): 0 = minimal output, 1 = write minimum, mean, and maximum of each state variable at the end of every generation, 2 = full output at every generation. Atomic parameters for pairwise energy evaluation parameter_file (Optional) Atomic parameter file used for pairwise energy evaluation in internal energies and interactions between ligand and flexible sidechains. If this is not given, AutoDock uses default parameters identical to values in the file AD4.2_bound.dat. intelec (Optional) If this keyword is included, internal ligand electrostatic energies will be calculated; the products of the partial charges in each non-bonded atom pair are pre-calculated, and output. Note that this is only relevant for flexible ligands. intnbp_r_eps (Optional) This optional keyword allows the user to manually override the internal energy potential for a given class of interactions. The parameters are: req, eð, n, m, and the two atom types, where req is the equilibribium distance for the bottom of the energetic well, eð is the depth of the well, n and m are the coefficients. For instance, the command  intnbp_r_eps 1.5 10. 12 6 OA FE will set up a potential with well depth of 10 kcal/mol at a distance of 1.5 Å for interaction between oxygen and iron atoms. The potential V(r) is calculated with the expression: V(r)=Cn/rn  Cm/rm Cn = m/(n-m) * eð *reqn Cm = n/(n-m) * eð *reqm A special atom type  G has been created for using this feature for ring closure simulations. Please see the tutorial for more information. Command to set the seed for the random number generator seed seed time seed pid seed seed time seed time seed time pid seed pid seed pid seed pid time AutoDock includes two random number generator libraries, one uses the intrinsic function available in C, and the second is the portable library from the University of Texas Biomedical School. If the user gives just one argument to “seed”, then AutoDock will use the system’s implementation of the random number generator and corresponding system seed call. On most platforms, these are “drand48” and “srand48”. The UTBS library, however, requires two seed values. Giving two arguments to “seed” tells AutoDock to use the platform-independent library for random number generation. The UTBS library is required for the genetic algorithm and the Solis and Wets routines, so for these, include two seed values. It cannot be used with the simulated annealing routine, so for simulated annealing, use just one seed parameter. The random-number generator for each docking job can be ‘seeded’ with either a user-defined, a time-dependent, or process-ID-dependent seed. If using two two seeds, they can be any combination of explicit long integers, the keyword “time” or the keyword “pid”. The keyword, “time” sets the seed based on the current time, and“pid” sets the seed based on the UNIX process ID of the currently executing AutoDock process. Parameters defining the grid maps to be used ligand_types Atom names for all atom types present in ligand using the same blank-separated, one or two letter atom types used in AutoGrid. fld Grid data field file created by AutoGrid (must have the extension “.fld”). map Filename for the AutoGrid affinity grid maps. This keyword plus filename must be repeated for all atom types in the order specifed by the “ligand_types” command. In all map files a 6-line header is required, and energies must be ordered according to the nested loops z( y( x ) ). elecmap Filename for the electrostatics grid map. 6-line header required, and energies must be ordered according to the nested loops z( y( x ) ). desolvmap Filename for the desolvation grid map. 6-line header required, and energies must be ordered according to the nested loops z( y( x ) ). Parameters defining the state of the unbound ligand (optional) unbound_energy Sets the internal energy of of the unbound state to the value. (optional) unbound_model_extended Launches a calculation to find an extended conformation of the ligand, then uses this conformation to calculate the internal energy of of the unbound state. The AutoDock4.0 keyword “compute_unbound_extended” will perform the same process. (optional) unbound_model_extended_energy Sets the internal energy of of the unbound state to the value. This also sets the default atomic parameters used for pairwise energy evaluate to be appropriate for the extended unbound model. Parameters defining the ligand and its initial state move Filename for the PDBQT coordinate file of the ligand to be docked. about [0.0 0.0 0.0] Use this keyword to specify the center of the ligand, about which rotations will be made. (The coordinate frame of reference is that of the ligand PDBQT file.) Usually the rotation center of the ligand is the mean x,y,z-coordinates of the molecule. Units: Å, Å, Å. tran0 tran0 random [random] Initial coordinates for the center of the ligand, in the same frame of reference as the receptor grid maps. Every docking simulation specified in the docking parameter file starts the ligand from this location. Alternatively, the user can just give the keyword “random” and AutoDock will pick random initial coordinates instead. The user must specify the absolute starting coordinates for the ligand, used to start each run. The user should ensure that the ligand, when translated to these coordinates, still fits within the volume of the grid maps. If there are some atoms which lie outside the grid volume, then AutoDock will automatically correct this, until the ligand is pulled completely within the volume of the grids. (This is necessary in order to obtain complete information about the energy of the initial state of the system.) The user will be notified of any such changes to the initial translation by AutoDock. (Units: Å, Å, Å.) quat0 quat0 random [random] Respectively: Qx, Qy, Qz, Q(. Initial axis-angle for orientation (applied to ligand) - Qx, Qy, Qz define the unit vector of the direction of rigid body rotation, and Q( defines the angle of rotation about this unit vector, in ° . (Units: none,none,none, °.) Alternatively, the user can just give the keyword “random” and AutoDock will pick a random unit vector and a random rotation (between 0° and 360°) about this unit vector. Each docking simulation specified in the docking parameter file will begin at this same random rigid body rotation. dihe0 ... dihe0 random [random] Initial relative dihedral angles; there must be a floating point number specified on this line for each rotatable bond in the PDBQT file. Each value specified here will be added to the corresponding torsion angle in the input PDBQT file, at the start of each run. Torsion angles are only specified by two atoms, so the definition of rotations is relative to the input conformation of the ligand, not an absolute conformation. Units: °. Parameters defining ligand step sizes for simulated annealing calculations tstep tstep [2.0 Å] The first form, with one argument, defines the maximum translation jump for the first cycle that the ligand may make in one simulated annealing step. When “trnrf” is less than 1, the reduction factor is multiplied with the tstep at the end of each cycle, to give the new value for the next cycle. The second form allows the user to specify the value for the first cycle and the last cycle: AutoDock then calculates the reduction factor that satisfies these constraints. Units: Å. qstep [50.0°] Maximum angular step size for the orientational component. Units: °. dstep [50.0°] Maximum dihedral (torsion) step size. Units: °. Parameters defining optional ligand torsion constraints barrier [10000.0] (Optional) This defines the energy-barrier height applied to constrained torsions. When the torsion is at a preferred angle, there is no torsion penalty: this torsion’s energy is zero. If the torsion angle falls within a disallowed zone, however, it can contribute up to the full barrier energy. Since the torsion-energy profiles are stored internally as arrays of type ‘unsigned short’, only positive integers between 0 and 65535 are allowed. gausstorcon (Optional) Adds a constraint to a torsion. The torsion number is identified by an integer. This identifier comes from the list at the top of the AutoDockTools-generated input ligand PDBQT file (on the REMARK lines). An energy profile will be calculated for this torsion. An inverted Gaussian is added for each new constraint. To completely specify each Gaussian, two floating point numbers are needed: the preferred angle and the half-width respectively (both in degrees). Note that the preferred angle should be specified in the range -180° to +180°; numbers outside this range will be wrapped back into this range. This angle, cð, is relative to the original torsion angle in the input structure. The half-width is the difference between the two angles at which the energy is half the barrier. The smaller the half-width, the tighter the constraint. If you wish to constrain to absolute-valued torsion angles, it will be necessary to zero the initial torsion angles in the ligand. The problem arises from the ambiguous 2-atom definition of the rotatable bond B-C. To identify a torsion angle unambiguously, 4 atoms must be specified: A-B-C-D: The sign convention for torsion angles which we use is anti-clockwise (counter-clockwise) are positive angles, clockwise negative. In the above diagram, looking down the bond B-C, the dihedral angle A-B-C-D would be positive. There is no limit to the number of constraints that can be added to a given torsion. Each new torsion-constraint energy profile is combined with the pre-existing one by selecting the minimum energy of either the new or the existing profiles. Please note that in our tests, torsion constrains are highly inefficient, and are only effective when used in systems with few degrees of freedom in the ligand, and only a few torsion constraints. showtorpen (Optional) (Use only with “gausstorcon”) This switches on the storage and subsequent output of torsion energies. During each energy evaluation, the penalty energy for each constrained torsion, as specified by the “gausstorcon” command, will be stored in an array. At the end of each run, the final docked conformation’s state variables are output, but with this command, the penalty energy for each torsion will be printed alongside its torsion angle. Parameters for cluster analysis of docked conformations rmstol [2.0Å] When more than one run is carried out in a given job, cluster analysis or ‘structure binning’ will be performed, based on all-atom root mean square deviation (RMSD), ranking the resulting families of docked conformations in order of increasing energy. The lowest energy representative from each cluster is written in PDBQT format to the log file. To keep the ligand’s residue number in the input PDBQT file, use the ‘-k’ flag; otherwise the clustered conformations are numbered incrementally from 1. (Units: Å). rmsref (Optional) If included, the RMSD of the docked conformations will be calculated with respect to the coordinates in the PDB or PDBQT file specified here. This is useful when the experimentally determined complex conformation of the ligand is known. The order of the atoms in this file must match that in the input PDBQT file given by the move command. These values of RMSD will be output in the last column of the final PDBQT records, after the clustering has been performed. If this keyword is not included, the RMSD is calculated based on the starting position of the ligand. rmsnosym (Optional) The default method for structure binning allows for atom similarity, as in a tertiary-butyl which can be rotated by +/-120°, but in other cases it may be desirable to bypass this similar atom type checking and calculate the RMSD on a one-for-one basis. The symmetry checking algorithm scans all atoms in the reference structure, and selects the nearest atom of identical atom type to be added to the sum of squares of distances. This works well when the two conformations are very similar, but this assumption breaks down when the two conformations are translated significantly. Symmetry checking can be turned off using the rmsnosym command; omit this command if you still want symmetry checking. rmsatoms all (Optional) If this keyword is included, RMSD calculation will be performed using both ligand and flexible receptor sidechain atoms. If an “rmsref” file is specified, it must include both ligand and flexible receptor atom coordinates. Parameter for energies of atoms outside the grid extnrg [1000.] External grid energy assigned to any atoms that stray outside the volume of the grid during a docking. Units: kcal/mol. Parameter for calculating energy of a ligand epdb This keyword will report the energy of the ligand included in the “move” record. This command may be used to calculate the energy of a particular ligand conformation without performing a docking calculation. Parameters for simulated annealing searches e0max [0., 10000] This keyword stipulates that the ligand’s initial state cannot have an energy greater than the first value, nor can there be more than the second value’s number of retries. Typical energy values range from 0 to 1000 kcal/mol. If the initial energy exceeds this value, a new random state is generated and tested. This process is iterated until the condition is satisfied. This can be particularly useful in preventing runs starting in exceptionally high energy regions. In such cases, the ligand can get trapped because it is unable to take a long enough translational jump. In those grids were the ligand is small enough to fit into the low energy regions with ease, there will not be many iterations before a favorable location is found. But in highly constrained grids, with large ligands, this initialization loop may run almost indefinitely. rt0 [500. cal/mol]. Initial “annealing temperature”; this is actually the absolute temperature multiplied by the gas constant R. R = 8.314 J mol-1 K-1 = 1.987 cal mol-1 K-1. (Units: cal mol-1.) rtrf Annealing temperature reduction factor, g [0.95 cycle-1]. At the end of each cycle, the annealing temperature is multiplied by this factor, to give that of the next cycle. This must be positive but < 1 in order to cool the system. Gradual cooling is recommended, so as to avoid “simulated quenching”, which tends to trap systems into local minima. linear_schedule schedule_linear linsched schedlin These keywords are all synonymous, and instruct AutoDock to use a linear or arithmetic temperature reduction schedule during Monte Carlo simulated annealing. Unless this keyword is given, a geometric reduction schedule is used, according to the rtrf parameter just described. If the linear schedule is requested, then any rtrf parameters will be ignored. The first simulated annealing cycle is carried out at the annealing temperature rt0. At the end of each cycle, the temperature is reduced by (rt0/cycles). The advantage of the linear schedule is that the system samples evenly across the temperature axis, which is vital in entropic calculations. Geometric temperature reduction schedules on the other hand, under-sample high temperatures and over- sample low temperatures. runs [10] Number of automated docking runs. cycles [50] Number of temperature reduction cycles. accs [100] Maximum number of accepted steps per cycle. rejs [100] Maximum number of rejected steps per cycle. select [m] State selection flag. This character can be either m for the minimum state, or l for the last state found during each cycle, to begin the following cycle. trnrf [1.0] Per-cycle reduction factor for translation steps. quarf [1.0] Per-cycle reduction factor for orientation steps. dihrf Per-cycle reduction factor for torsional dihedral steps [1.]. Parameters for genetic algorithm, Lamarckian GA and evolutionary programming searches ga_pop_size [150] This is the number of individuals in the population. Each individual is a coupling of a genotype and its associated phenotype. Typical values range from 50 to 200. ga_num_evals [2500000] This is the maximum number of energy evaluations performed during each GA calculation. ga_num_generations [27000] This is the maximum number of generations simulated during each GA or LGA calculation. ga_elitism [1] This is used in the selection mechanism of the GA. This is the number of top individuals that are guaranteed to survive into the next generation. ga_mutation_rate [0.02] This is a floating point number from 0 to 1, representing the probability that a particular gene is mutated. This parameter is typically small. ga_crossover_rate [0.80] This is a floating point number from 0 to 1 denoting the crossover rate. Crossover rate is the expected number of pairs in the population that will exchange genetic material. Setting this value to 0 turns the GA into the evolutionary programming (EP) method, but EP would probably require a concomitant increase in the ga_mutation_rate in order to be effective. ga_window_size [10] This is the number of preceding generations to take into consideration when deciding the threshold for the worst individual in the current population. ga_cauchy_alpha [0.0] ga_cauchy_beta [1.0] These are floating point parameters used in the mutation of real number genes. They correspond to the alpha and beta parameters in a Cauchy distribution. Alpha roughly corresponds to the mean, and beta to something like the variance of the distribution. It should be noted, though, that the Cauchy distribution doesn’t have finite variance. For the mutation of a real valued gene, a Cauchy deviate is generated and then added to the original value. Genetic algorithm parameters set_ga This command sets the global optimizer to be a genetic algorithm [GA]. This is required to perform a GA search. This passes any ’ga_’ parameters specified before this line to the global optimizer object. If this command is omitted, or it is given before the ’ga_’ parameters, your choices will not take effect, and the default values for the optimizer will be used. To use the traditional (non-Lamarckian) genetic algorithm, do not specify the local search parameters, and do not use the “set_sw1” or “set_psw1” commands. To use the Lamarckian genetic algorithm, you must also specify the parameters for local search, and then issue either the ’set_sw1’ or ’set_psw1’ command. The ’set_sw1’ command uses the strict Solis and Wets local search algorithm, while ’set_psw1’uses the pseudo-Solis and Wets algorithm (see below). Parameters for local search sw_max_its [300] This is the maximum number of iterations that the local search procedure apply to the phenotype of any given individual. sw_max_succ [4] This is the number of successes in a row before a change is made to the “rho” parameter in Solis & Wets algorithms. This is an unsigned integer and is typically around four. sw_max_fail [4] This is the number of failures in a row before Solis & Wets algorithms adjust “rho.” This is an unsigned integer and is usually around four. sw_rho [1.0] This is a parameter of the Solis & Wets algorithms. It defines the initial variance, and specifies the size of the local space to sample. sw_lb_rho [0.01] This is the lower bound on rho, the variance for making changes to genes (i.e. translations, orientation and torsions). rho can never be modified to a value smaller than “sw_lb_rho”. ls_search_freq [0.06] This is the probability of any particular phenotype being subjected to local search. Commands to choose and set the local search method Both of these commands, ’set_sw1’ and ’set_psw1’, pass any ’sw_’ parameters set before this line to the local searcher. If you forget to use this command, or give it before the ’sw_’ keywords, your choices will not take effect, and the default values for the optimizer will be used. Currently, the psw1 method has shown the best performance and is used as the default. set_sw1 Instructs AutoDock to use the classical Solis and Wets local searcher, using the method of uniform variances for changes in translations, orientations, and torsions. set_psw1 Instructs AutoDock to use the pseudo-Solis and Wets local searcher. This method maintains the relative proportions of variances for the translations in Å and the rotations in radians. These are typically 0.2 Å and 0.087 radians to start with, so the variance for translations will always be about 2.3 times larger than that for the rotations (i.e. orientation and torsions). Commands to specify the search method simanneal This command instructs AutoDock to do the specifed number of docking runs using the simulated annealing (SA) search engine. This uses the value set by the “runs” keyword as the number of SA docking runs to carry out. All relevant parameters for the simulated annealing job must be set first. These are indicated above by [SA] in each keyword description. do_local_only [50] This keyword instructs AutoDock to carry out only the local search of a global-local search; the genetic algorithm parameters are ignored, with the exception of the population size. This is an ideal way of carrying out a minimization using the same force field as is used during a docking calculation. The “ga_run” keyword should not be given. The number after the keyword determines how many local search simulations will be performed. do_global_only [50] This keyword instructs AutoDock to carry out dockings using only a global search, i.e. the traditional genetic algorithm. The local search parameters are ignored. The “ga_run” keyword should not be given. The number after the keyword determines how many dockings will be performed. ga_run [10] This command invokes the Lamarckian genetic algorithm search engine, and performs the requested number of dockings. All appropriate parameters must be set first: these are listed above by “ga_”. Command to perform clustering of docked conformations analysis This performs a cluster analysis on results of a docking, and writes the results to the log file. The docked conformations are sorted in order of increasing energy, then compared by root mean square deviation. A histogram is printed showing the number in each cluster, and if more than one member, the cluster’s mean energy. Furthermore, a table is printed to the docking log file of cluster rmsd and reference rmsd values. Appendix II: Docking Flexible Rings with AutoDock 1. Introduction AutoDock is not able to manage directly the flexibility associated with bonds in cyclic molecules, which leads to cyclic portions of the ligands to be considered as rigid. Different approaches can be used to dock macrocyclic molecules, like identifying one or more low energy conformations and docking them as different ligands, but generating them and docking them separately can be a time-consuming task. As an alternative, an indirect method may be used to manage the ring as a fully flexible entity and use the AutoDock GA to explore its flexibility. The method was initially developed for version 3.05, and now is implemented in version 4.2. The protocol converts the cyclic ligand into its corresponding acyclic form by removing a bond, and then docks the fully flexible molecule in the open form. A special atom type definition allows AutoDock to restore the original cycle structure during the calculation while exploring the cycle conformations with the GA. The protocol can be subdivided in three main steps: RING OPENING (a): by removing a bond, the ring is opened and the ligand is transformed to an acyclic form. LIGAND PRE-PROCESSING (b): the ligand is processed following the standard AutoDockTools protocol, but the edge atoms are replaced with G atoms. DOCKING AND RING CLOSURE (c): the ligand is docked applying a 12-2 pseudo-Lennard-Jones potential to the G-atoms that restore the cyclic structure. To restore the closed ring geometry a custom long range pseudo-Lennard-Jones 12-2 potential is applied to these atoms during the docking calculation. This potential is effective at long range distances and guarantees the ring closure even with large cycles.  Ring closure parameters. Comparison between standard 12-6 van der Waals, 12-10 hydrogen bond and 12-2 pseudo-Lennard-Jones potentials, before the AutoDock smoothing function is applied. No extra maps are calculated for the G atoms because, for sake of evaluation of ligand-protein interaction, they are considered as normal carbon atoms. Then, C maps are used in place. During the docking process, the potential guides the edge atoms next to each other resulting in an effective ring closure, while allowing the GA algorithm to explore the ring conformations. 2. Flexible rings Opening the ring To convert the molecule into the acyclic form, the bond to be disrupted must be identified. The way the acyclic form is obtained influences the subsequent the ring closure. The following guidelines may help to choose which bond to remove while keeping the calculation simple and improving the quality of the final results: Keep number rotatable bonds low The ring opening can dramatically increase the total number of rotatable bonds, requiring longer calculation times. Therefore, when less flexible or partially rigid regions are present they should not be broken. Bonds resulting in shorter chains should be preferred. Break carbon-carbon bonds For sake of calculation consistency, the bond to be broken should be between two identical atom types. AutoDock supports aliphatic and aromatic carbon atoms. Atoms different than carbon can be used but they will require a special parameterization (see 4.Extension and Limits). Avoid chiral atoms (...whenever possible) Due to the lack of directionality and the united atom description of hydrogens, original chirality is not guaranteed if a bond between one or more chiral carbon atoms is broken. When all ring carbons are chiral (e.g. natural compounds, antibiotics) any bond can be suitable, while chirality in docking results should be inspected and manually corrected if necessary. Once the ring is disrupted, the previously connected atoms must be renamed as “G” in the atom type column of the PDBQT file: [...] HETATM 21 CD4 UIN B 100 -2.919 22.061 19.604 1.00 19.90 0.005 G [...] HETATM 24 CD3 UIN B 100 -3.821 22.402 20.791 1.00 19.60 0.005 G [...] The 12-2 potential is defined in the DPF using the intnb_r_eps keyword to override the AutoDock internal interaction parameter table, using the following syntax : intnbp_r_eps 1.51 10.000000 12 2 G G AutoDock will acknowledge the new parameterization in the DLG:  Ring closure distance potential found for atom type G : Equilibrium distance = 1.51 Angstroms Equilibrium potential = 10.000042 Kcal/mol Pseudo-LJ coefficients = 12 - 2 Calculating internal non-bonded interaction energies for docking calculation; Non-bonded parameters for G-G interactions, used in internal energy calculations: 281.0 27.4 E = ----------- - ----------- G,G 12 2 r r  More than one ring Multiple flexible rings can be docked by disrupting a bond for each ring and using a different atom type for each edge atom pair. AutoDock includes four ring closure carbon atom types: G, J, Q (aliphatic) and GA (aromatic), then up to four flexible rings can be docked simultaneously. For example, if a second ring is opened then the next two edge atoms are renamed as J, and the DPF will include an extra intnb_r_eps keyword and another C map reference. While there is no actual limitation to the number of cycles that can be opened in the same molecule, there is the implicit limit of the docking complexity, as well as the maximum number of rotatable bonds allowed. If further atom types need to be defined (e.g., -S-S- disulfide bond), a customized atomic parameter file must be generated and included in the DPF with the parameter_file keyword. Limitations Using this approach for docking flexible rings can save a lot of time compared to rigid ring docking of different conformations, but there are some limitations associated with the protocol implementation. Chirality. Hydrogen atoms bound to chiral edge atoms will be merged in the united-atom model used in AutoDock, then chirality information is lost. In the docking process G-atoms can eventually approach each other from directions different than the original geometry, leading to potentially wrong chirality. Bond distance. The pseudo-Lennard-Jones potential parameters describes the ideal equilibrium distance of the two G-atoms, corresponding to the equilibrium C-C bonding distance (~1.5 Å). The final distance although can be slightly bigger, because of the van der Waals repulsion between the two atoms preventing atomic volume overlaps. Energy calculation. During the calculation the pseudo-Lennard-Jones potential provides an extra energy contribution to the total energy sum to induce the ring closure. This can result in a overall shifting of the final energy to lower values. While not being an actual limitation, it should be considered to avoid comparisons between scores obtained with and without flexible rings. For these reasons, the final docking result should be refined by inspecting the chirality and performing a geometry refinement to correct bonding angles and distances. This is the DPF corresponding to the example structure in the introduction: autodock_parameter_version 4.1 # used by autodock to validate parameter set outlev 1 # diagnostic output level intelec # calculate internal electrostatics seed pid time # seeds for random generator ligand_types A C G HD OA # atoms types in ligand fld protein.maps.fld # grid_data_file map protein.A.map # atom-specific affinity map map protein.C.map # atom-specific affinity map map protein.C.map # C map fir G atoms map protein.HD.map # atom-specific affinity map map protein.OA.map # atom-specific affinity map elecmap protein.e.map # electrostatics map desolvmap protein.d.map # desolvation map intnbp_r_eps 1.51 10.000000 12 2 G G # pseudo-LJ potential move ligandG.pdbqt # small molecule about -0.8665 18.5882 20.1623 # small molecule center tran0 random # initial coordinates/A or random quat0 random # initial quaternion dihe0 random # initial dihedrals (relative) or random tstep 2.0 # translation step/A qstep 50.0 # quaternion step/deg dstep 50.0 # torsion step/deg torsdof 8 # torsional degrees of freedom rmstol 2.0 # cluster_tolerance/A extnrg 1000.0 # external grid energy e0max 0.0 10000 # max initial energy; max number of retries ga_pop_size 350 # number of individuals in population ga_num_evals 2500000 # maximum number of energy evaluations ga_num_generations 27000 # maximum number of generations ga_elitism 1 # number of top individuals to survive to next generation ga_mutation_rate 0.02 # rate of gene mutation ga_crossover_rate 0.8 # rate of crossover ga_window_size 10 # ga_cauchy_alpha 0.0 # Alpha parameter of Cauchy distribution ga_cauchy_beta 1.0 # Beta parameter Cauchy distribution set_ga # set the above parameters for GA or LGA sw_max_its 300 # iterations of Solis & Wets local search sw_max_succ 4 # consecutive successes before changing rho sw_max_fail 4 # consecutive failures before changing rho sw_rho 1.0 # size of local search space to sample sw_lb_rho 0.01 # lower bound on rho ls_search_freq 0.26 # probability of performing local search on individual set_sw1 # set the above Solis & Wets parameters unbound_model bound # state of unbound ligand ga_run 100 # do this many hybrid GA-LS runs analysis # perform a ranked cluster analysis  3. Reference Forli, S., et al. J. Chem. Inf. Model., 2007, 47, 1481–1492 4. Tutorial http://autodock.scripps.edu/faqs-help/tutorial/flexible-rings-docking Appendix III: AutoDock References AutoDock 4.2 Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S. and Olson, A. J. (2009) J. Comput. Chem. in press. “Autodock4 and AutoDockTools4: automated docking with selective receptor flexiblity.” AutoDock 4.0 Huey, R., Morris, G. M., Olson, A. J. and Goodsell, D. S. (2007) J. Comput. Chem. 28, 1145-1152. “A semiempirical free energy force field with charge-based desolvation.” Huey, R., Goodsell, D. S., Morris, G. M. and Olson, A. J. (2004) Letters in Drug Design and Discovery 1, 178-183. “Grid-based hydrogen bond potentials with improved directionality”. AutoDock 3.0 Morris, G. M., Goodsell, D. S., Halliday, R.S., Huey, R., Hart, W. E., Belew, R. K. and Olson, A. J. (1998), J. Computational Chemistry, 19: 1639-1662. "Automated Docking Using a Lamarckian Genetic Algorithm and and Empirical Binding Free Energy Function". AutoDock 2.4 Morris, G. M., Goodsell, D. S., Huey, R. and Olson, A. J. (1996), J. Computer-Aided Molecular Design, 10: 293-304. "Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4". Goodsell, D. S., Morris, G. M. and Olson, A. J. (1996), J. Mol. Recognition, 9: 1-5. "Docking of Flexible Ligands: Applications of AutoDock". AutoDock 1.0 Goodsell, D. S. and Olson, A. J. (1990), Proteins: Str. Func. and Genet., 8: 195-202. "Automated Docking of Substrates to Proteins by Simulated Annealing". 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" >&6; } if test "${ac_cv_prog_CC+set}" = set; then $as_echo_n "(cached) " >&6 else if test -n "$CC"; then ac_cv_prog_CC="$CC" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_CC="${ac_tool_prefix}gcc" $as_echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi CC=$ac_cv_prog_CC if test -n "$CC"; then { $as_echo "$as_me:$LINENO: result: $CC" >&5 $as_echo "$CC" >&6; } else { $as_echo "$as_me:$LINENO: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_CC"; then ac_ct_CC=$CC # Extract the first word of "gcc", so it can be a program name with args. set dummy gcc; ac_word=$2 { $as_echo "$as_me:$LINENO: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... 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" >&6; } if test "${ac_cv_prog_CC+set}" = set; then $as_echo_n "(cached) " >&6 else if test -n "$CC"; then ac_cv_prog_CC="$CC" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if { test -f "$as_dir/$ac_word$ac_exec_ext" && $as_test_x "$as_dir/$ac_word$ac_exec_ext"; }; then ac_cv_prog_CC="${ac_tool_prefix}cc" $as_echo "$as_me:$LINENO: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi CC=$ac_cv_prog_CC if test -n "$CC"; then { $as_echo "$as_me:$LINENO: result: $CC" >&5 $as_echo "$CC" >&6; } else { $as_echo "$as_me:$LINENO: result: no" >&5 $as_echo "no" >&6; } fi fi fi if test -z "$CC"; then # Extract the first word of "cc", so it can be a program name with args. set dummy cc; ac_word=$2 { $as_echo "$as_me:$LINENO: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... 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However, doing the test right would require a runtime test, and that would make cross-compilation harder. Let us hope that IBM fixes the xlc bug, and also adds support for this kind of constant expression. In the meantime, this test will reject xlc, which is OK, since our stdbool.h substitute should suffice. We also test this with GCC, where it should work, to detect more quickly whether someone messes up the test in the future. */ char digs[] = "0123456789"; int xlcbug = 1 / (&(digs + 5)[-2 + (bool) 1] == &digs[4] ? 1 : -1); # endif /* Catch a bug in an HP-UX C compiler. 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See the GNU # General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street - Fifth Floor, Boston, MA # 02110-1301, USA. # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Originally written by Per Bothner. Please send patches (context # diff format) to and include a ChangeLog # entry. # # This script attempts to guess a canonical system name similar to # config.sub. If it succeeds, it prints the system name on stdout, and # exits with 0. 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The system name ranges from "MiNT" over "FreeMiNT" # to the lowercase version "mint" (or "freemint"). Finally # the system name "TOS" denotes a system which is actually not # MiNT. 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) HP_ARCH=m68000 ;; 9000/[34]?? ) HP_ARCH=m68k ;; 9000/[678][0-9][0-9]) if [ -x /usr/bin/getconf ]; then sc_cpu_version=`/usr/bin/getconf SC_CPU_VERSION 2>/dev/null` sc_kernel_bits=`/usr/bin/getconf SC_KERNEL_BITS 2>/dev/null` case "${sc_cpu_version}" in 523) HP_ARCH="hppa1.0" ;; # CPU_PA_RISC1_0 528) HP_ARCH="hppa1.1" ;; # CPU_PA_RISC1_1 532) # CPU_PA_RISC2_0 case "${sc_kernel_bits}" in 32) HP_ARCH="hppa2.0n" ;; 64) HP_ARCH="hppa2.0w" ;; '') HP_ARCH="hppa2.0" ;; # HP-UX 10.20 esac ;; esac fi if [ "${HP_ARCH}" = "" ]; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #define _HPUX_SOURCE #include #include int main () { #if defined(_SC_KERNEL_BITS) long bits = sysconf(_SC_KERNEL_BITS); #endif long cpu = sysconf (_SC_CPU_VERSION); switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0"); break; case CPU_PA_RISC1_1: puts ("hppa1.1"); break; case CPU_PA_RISC2_0: #if defined(_SC_KERNEL_BITS) switch (bits) { case 64: puts ("hppa2.0w"); break; case 32: puts ("hppa2.0n"); break; default: puts ("hppa2.0"); break; } break; #else /* !defined(_SC_KERNEL_BITS) */ puts ("hppa2.0"); break; #endif default: puts ("hppa1.0"); break; } exit (0); } EOF (CCOPTS= $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null) && HP_ARCH=`$dummy` test -z "$HP_ARCH" && HP_ARCH=hppa fi ;; esac if [ ${HP_ARCH} = "hppa2.0w" ] then eval $set_cc_for_build # hppa2.0w-hp-hpux* has a 64-bit kernel and a compiler generating # 32-bit code. hppa64-hp-hpux* has the same kernel and a compiler # generating 64-bit code. GNU and HP use different nomenclature: # # $ CC_FOR_BUILD=cc ./config.guess # => hppa2.0w-hp-hpux11.23 # $ CC_FOR_BUILD="cc +DA2.0w" ./config.guess # => hppa64-hp-hpux11.23 if echo __LP64__ | (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | grep -q __LP64__ then HP_ARCH="hppa2.0w" else HP_ARCH="hppa64" fi fi echo ${HP_ARCH}-hp-hpux${HPUX_REV} exit ;; ia64:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` echo ia64-hp-hpux${HPUX_REV} exit ;; 3050*:HI-UX:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include int main () { long cpu = sysconf (_SC_CPU_VERSION); /* The order matters, because CPU_IS_HP_MC68K erroneously returns true for CPU_PA_RISC1_0. CPU_IS_PA_RISC returns correct results, however. */ if (CPU_IS_PA_RISC (cpu)) { switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0-hitachi-hiuxwe2"); break; case CPU_PA_RISC1_1: puts ("hppa1.1-hitachi-hiuxwe2"); break; case CPU_PA_RISC2_0: puts ("hppa2.0-hitachi-hiuxwe2"); break; default: puts ("hppa-hitachi-hiuxwe2"); break; } } else if (CPU_IS_HP_MC68K (cpu)) puts ("m68k-hitachi-hiuxwe2"); else puts ("unknown-hitachi-hiuxwe2"); exit (0); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } echo unknown-hitachi-hiuxwe2 exit ;; 9000/7??:4.3bsd:*:* | 9000/8?[79]:4.3bsd:*:* ) echo hppa1.1-hp-bsd exit ;; 9000/8??:4.3bsd:*:*) echo hppa1.0-hp-bsd exit ;; *9??*:MPE/iX:*:* | *3000*:MPE/iX:*:*) echo hppa1.0-hp-mpeix exit ;; hp7??:OSF1:*:* | hp8?[79]:OSF1:*:* ) echo hppa1.1-hp-osf exit ;; hp8??:OSF1:*:*) echo hppa1.0-hp-osf exit ;; i*86:OSF1:*:*) if [ -x /usr/sbin/sysversion ] ; then echo ${UNAME_MACHINE}-unknown-osf1mk else echo ${UNAME_MACHINE}-unknown-osf1 fi exit ;; parisc*:Lites*:*:*) echo hppa1.1-hp-lites exit ;; C1*:ConvexOS:*:* | convex:ConvexOS:C1*:*) echo c1-convex-bsd exit ;; C2*:ConvexOS:*:* | convex:ConvexOS:C2*:*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; C34*:ConvexOS:*:* | convex:ConvexOS:C34*:*) echo c34-convex-bsd exit ;; C38*:ConvexOS:*:* | convex:ConvexOS:C38*:*) echo c38-convex-bsd exit ;; C4*:ConvexOS:*:* | convex:ConvexOS:C4*:*) echo c4-convex-bsd exit ;; CRAY*Y-MP:*:*:*) echo ymp-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*[A-Z]90:*:*:*) echo ${UNAME_MACHINE}-cray-unicos${UNAME_RELEASE} \ | sed -e 's/CRAY.*\([A-Z]90\)/\1/' \ -e y/ABCDEFGHIJKLMNOPQRSTUVWXYZ/abcdefghijklmnopqrstuvwxyz/ \ -e 's/\.[^.]*$/.X/' exit ;; CRAY*TS:*:*:*) echo t90-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*T3E:*:*:*) echo alphaev5-cray-unicosmk${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*SV1:*:*:*) echo sv1-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; *:UNICOS/mp:*:*) echo craynv-cray-unicosmp${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; F30[01]:UNIX_System_V:*:* | F700:UNIX_System_V:*:*) FUJITSU_PROC=`uname -m | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'` FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | sed -e 's/ /_/'` echo "${FUJITSU_PROC}-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; 5000:UNIX_System_V:4.*:*) FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/ /_/'` echo "sparc-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; i*86:BSD/386:*:* | i*86:BSD/OS:*:* | *:Ascend\ Embedded/OS:*:*) echo ${UNAME_MACHINE}-pc-bsdi${UNAME_RELEASE} exit ;; sparc*:BSD/OS:*:*) echo sparc-unknown-bsdi${UNAME_RELEASE} exit ;; *:BSD/OS:*:*) echo ${UNAME_MACHINE}-unknown-bsdi${UNAME_RELEASE} exit ;; *:FreeBSD:*:*) case ${UNAME_MACHINE} in pc98) echo i386-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; amd64) echo x86_64-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; *) echo ${UNAME_MACHINE}-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; esac exit ;; i*:CYGWIN*:*) echo ${UNAME_MACHINE}-pc-cygwin exit ;; *:MINGW*:*) echo ${UNAME_MACHINE}-pc-mingw32 exit ;; i*:windows32*:*) # uname -m includes "-pc" on this system. echo ${UNAME_MACHINE}-mingw32 exit ;; i*:PW*:*) echo ${UNAME_MACHINE}-pc-pw32 exit ;; *:Interix*:*) case ${UNAME_MACHINE} in x86) echo i586-pc-interix${UNAME_RELEASE} exit ;; authenticamd | genuineintel | EM64T) echo x86_64-unknown-interix${UNAME_RELEASE} exit ;; IA64) echo ia64-unknown-interix${UNAME_RELEASE} exit ;; esac ;; [345]86:Windows_95:* | [345]86:Windows_98:* | [345]86:Windows_NT:*) echo i${UNAME_MACHINE}-pc-mks exit ;; 8664:Windows_NT:*) echo x86_64-pc-mks exit ;; i*:Windows_NT*:* | Pentium*:Windows_NT*:*) # How do we know it's Interix rather than the generic POSIX subsystem? # It also conflicts with pre-2.0 versions of AT&T UWIN. Should we # UNAME_MACHINE based on the output of uname instead of i386? echo i586-pc-interix exit ;; i*:UWIN*:*) echo ${UNAME_MACHINE}-pc-uwin exit ;; amd64:CYGWIN*:*:* | x86_64:CYGWIN*:*:*) echo x86_64-unknown-cygwin exit ;; p*:CYGWIN*:*) echo powerpcle-unknown-cygwin exit ;; prep*:SunOS:5.*:*) echo powerpcle-unknown-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; *:GNU:*:*) # the GNU system echo `echo ${UNAME_MACHINE}|sed -e 's,[-/].*$,,'`-unknown-gnu`echo ${UNAME_RELEASE}|sed -e 's,/.*$,,'` exit ;; *:GNU/*:*:*) # other systems with GNU libc and userland echo ${UNAME_MACHINE}-unknown-`echo ${UNAME_SYSTEM} | sed 's,^[^/]*/,,' | tr '[A-Z]' '[a-z]'``echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'`-gnu exit ;; i*86:Minix:*:*) echo ${UNAME_MACHINE}-pc-minix exit ;; alpha:Linux:*:*) case `sed -n '/^cpu model/s/^.*: \(.*\)/\1/p' < /proc/cpuinfo` in EV5) UNAME_MACHINE=alphaev5 ;; EV56) UNAME_MACHINE=alphaev56 ;; PCA56) UNAME_MACHINE=alphapca56 ;; PCA57) UNAME_MACHINE=alphapca56 ;; EV6) UNAME_MACHINE=alphaev6 ;; EV67) UNAME_MACHINE=alphaev67 ;; EV68*) UNAME_MACHINE=alphaev68 ;; esac objdump --private-headers /bin/sh | grep -q ld.so.1 if test "$?" = 0 ; then LIBC="libc1" ; else LIBC="" ; fi echo ${UNAME_MACHINE}-unknown-linux-gnu${LIBC} exit ;; arm*:Linux:*:*) eval $set_cc_for_build if echo __ARM_EABI__ | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_EABI__ then echo ${UNAME_MACHINE}-unknown-linux-gnu else echo ${UNAME_MACHINE}-unknown-linux-gnueabi fi exit ;; avr32*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; cris:Linux:*:*) echo cris-axis-linux-gnu exit ;; crisv32:Linux:*:*) echo crisv32-axis-linux-gnu exit ;; frv:Linux:*:*) echo frv-unknown-linux-gnu exit ;; i*86:Linux:*:*) LIBC=gnu eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #ifdef __dietlibc__ LIBC=dietlibc #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep '^LIBC'` echo "${UNAME_MACHINE}-pc-linux-${LIBC}" exit ;; ia64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; m32r*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; m68*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; mips:Linux:*:* | mips64:Linux:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #undef CPU #undef ${UNAME_MACHINE} #undef ${UNAME_MACHINE}el #if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL) CPU=${UNAME_MACHINE}el #else #if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB) CPU=${UNAME_MACHINE} #else CPU= #endif #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep '^CPU'` test x"${CPU}" != x && { echo "${CPU}-unknown-linux-gnu"; exit; } ;; or32:Linux:*:*) echo or32-unknown-linux-gnu exit ;; padre:Linux:*:*) echo sparc-unknown-linux-gnu exit ;; parisc64:Linux:*:* | hppa64:Linux:*:*) echo hppa64-unknown-linux-gnu exit ;; parisc:Linux:*:* | hppa:Linux:*:*) # Look for CPU level case `grep '^cpu[^a-z]*:' /proc/cpuinfo 2>/dev/null | cut -d' ' -f2` in PA7*) echo hppa1.1-unknown-linux-gnu ;; PA8*) echo hppa2.0-unknown-linux-gnu ;; *) echo hppa-unknown-linux-gnu ;; esac exit ;; ppc64:Linux:*:*) echo powerpc64-unknown-linux-gnu exit ;; ppc:Linux:*:*) echo powerpc-unknown-linux-gnu exit ;; s390:Linux:*:* | s390x:Linux:*:*) echo ${UNAME_MACHINE}-ibm-linux exit ;; sh64*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; sh*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; sparc:Linux:*:* | sparc64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; vax:Linux:*:*) echo ${UNAME_MACHINE}-dec-linux-gnu exit ;; x86_64:Linux:*:*) echo x86_64-unknown-linux-gnu exit ;; xtensa*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; i*86:DYNIX/ptx:4*:*) # ptx 4.0 does uname -s correctly, with DYNIX/ptx in there. # earlier versions are messed up and put the nodename in both # sysname and nodename. echo i386-sequent-sysv4 exit ;; i*86:UNIX_SV:4.2MP:2.*) # Unixware is an offshoot of SVR4, but it has its own version # number series starting with 2... # I am not positive that other SVR4 systems won't match this, # I just have to hope. -- rms. # Use sysv4.2uw... so that sysv4* matches it. echo ${UNAME_MACHINE}-pc-sysv4.2uw${UNAME_VERSION} exit ;; i*86:OS/2:*:*) # If we were able to find `uname', then EMX Unix compatibility # is probably installed. echo ${UNAME_MACHINE}-pc-os2-emx exit ;; i*86:XTS-300:*:STOP) echo ${UNAME_MACHINE}-unknown-stop exit ;; i*86:atheos:*:*) echo ${UNAME_MACHINE}-unknown-atheos exit ;; i*86:syllable:*:*) echo ${UNAME_MACHINE}-pc-syllable exit ;; i*86:LynxOS:2.*:* | i*86:LynxOS:3.[01]*:* | i*86:LynxOS:4.[02]*:*) echo i386-unknown-lynxos${UNAME_RELEASE} exit ;; i*86:*DOS:*:*) echo ${UNAME_MACHINE}-pc-msdosdjgpp exit ;; i*86:*:4.*:* | i*86:SYSTEM_V:4.*:*) UNAME_REL=`echo ${UNAME_RELEASE} | sed 's/\/MP$//'` if grep Novell /usr/include/link.h >/dev/null 2>/dev/null; then echo ${UNAME_MACHINE}-univel-sysv${UNAME_REL} else echo ${UNAME_MACHINE}-pc-sysv${UNAME_REL} fi exit ;; i*86:*:5:[678]*) # UnixWare 7.x, OpenUNIX and OpenServer 6. case `/bin/uname -X | grep "^Machine"` in *486*) UNAME_MACHINE=i486 ;; *Pentium) UNAME_MACHINE=i586 ;; *Pent*|*Celeron) UNAME_MACHINE=i686 ;; esac echo ${UNAME_MACHINE}-unknown-sysv${UNAME_RELEASE}${UNAME_SYSTEM}${UNAME_VERSION} exit ;; i*86:*:3.2:*) if test -f /usr/options/cb.name; then UNAME_REL=`sed -n 's/.*Version //p' /dev/null >/dev/null ; then UNAME_REL=`(/bin/uname -X|grep Release|sed -e 's/.*= //')` (/bin/uname -X|grep i80486 >/dev/null) && UNAME_MACHINE=i486 (/bin/uname -X|grep '^Machine.*Pentium' >/dev/null) \ && UNAME_MACHINE=i586 (/bin/uname -X|grep '^Machine.*Pent *II' >/dev/null) \ && UNAME_MACHINE=i686 (/bin/uname -X|grep '^Machine.*Pentium Pro' >/dev/null) \ && UNAME_MACHINE=i686 echo ${UNAME_MACHINE}-pc-sco$UNAME_REL else echo ${UNAME_MACHINE}-pc-sysv32 fi exit ;; pc:*:*:*) # Left here for compatibility: # uname -m prints for DJGPP always 'pc', but it prints nothing about # the processor, so we play safe by assuming i586. # Note: whatever this is, it MUST be the same as what config.sub # prints for the "djgpp" host, or else GDB configury will decide that # this is a cross-build. echo i586-pc-msdosdjgpp exit ;; Intel:Mach:3*:*) echo i386-pc-mach3 exit ;; paragon:*:*:*) echo i860-intel-osf1 exit ;; i860:*:4.*:*) # i860-SVR4 if grep Stardent /usr/include/sys/uadmin.h >/dev/null 2>&1 ; then echo i860-stardent-sysv${UNAME_RELEASE} # Stardent Vistra i860-SVR4 else # Add other i860-SVR4 vendors below as they are discovered. echo i860-unknown-sysv${UNAME_RELEASE} # Unknown i860-SVR4 fi exit ;; mini*:CTIX:SYS*5:*) # "miniframe" echo m68010-convergent-sysv exit ;; mc68k:UNIX:SYSTEM5:3.51m) echo m68k-convergent-sysv exit ;; M680?0:D-NIX:5.3:*) echo m68k-diab-dnix exit ;; M68*:*:R3V[5678]*:*) test -r /sysV68 && { echo 'm68k-motorola-sysv'; exit; } ;; 3[345]??:*:4.0:3.0 | 3[34]??A:*:4.0:3.0 | 3[34]??,*:*:4.0:3.0 | 3[34]??/*:*:4.0:3.0 | 4400:*:4.0:3.0 | 4850:*:4.0:3.0 | SKA40:*:4.0:3.0 | SDS2:*:4.0:3.0 | SHG2:*:4.0:3.0 | S7501*:*:4.0:3.0) OS_REL='' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; 3[34]??:*:4.0:* | 3[34]??,*:*:4.0:*) /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4; exit; } ;; NCR*:*:4.2:* | MPRAS*:*:4.2:*) OS_REL='.3' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep pteron >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; m68*:LynxOS:2.*:* | m68*:LynxOS:3.0*:*) echo m68k-unknown-lynxos${UNAME_RELEASE} exit ;; mc68030:UNIX_System_V:4.*:*) echo m68k-atari-sysv4 exit ;; TSUNAMI:LynxOS:2.*:*) echo sparc-unknown-lynxos${UNAME_RELEASE} exit ;; rs6000:LynxOS:2.*:*) echo rs6000-unknown-lynxos${UNAME_RELEASE} exit ;; PowerPC:LynxOS:2.*:* | PowerPC:LynxOS:3.[01]*:* | PowerPC:LynxOS:4.[02]*:*) echo powerpc-unknown-lynxos${UNAME_RELEASE} exit ;; SM[BE]S:UNIX_SV:*:*) echo mips-dde-sysv${UNAME_RELEASE} exit ;; RM*:ReliantUNIX-*:*:*) echo mips-sni-sysv4 exit ;; RM*:SINIX-*:*:*) echo mips-sni-sysv4 exit ;; *:SINIX-*:*:*) if uname -p 2>/dev/null >/dev/null ; then UNAME_MACHINE=`(uname -p) 2>/dev/null` echo ${UNAME_MACHINE}-sni-sysv4 else echo ns32k-sni-sysv fi exit ;; PENTIUM:*:4.0*:*) # Unisys `ClearPath HMP IX 4000' SVR4/MP effort # says echo i586-unisys-sysv4 exit ;; *:UNIX_System_V:4*:FTX*) # From Gerald Hewes . # How about differentiating between stratus architectures? -djm echo hppa1.1-stratus-sysv4 exit ;; *:*:*:FTX*) # From seanf@swdc.stratus.com. echo i860-stratus-sysv4 exit ;; i*86:VOS:*:*) # From Paul.Green@stratus.com. echo ${UNAME_MACHINE}-stratus-vos exit ;; *:VOS:*:*) # From Paul.Green@stratus.com. echo hppa1.1-stratus-vos exit ;; mc68*:A/UX:*:*) echo m68k-apple-aux${UNAME_RELEASE} exit ;; news*:NEWS-OS:6*:*) echo mips-sony-newsos6 exit ;; R[34]000:*System_V*:*:* | R4000:UNIX_SYSV:*:* | R*000:UNIX_SV:*:*) if [ -d /usr/nec ]; then echo mips-nec-sysv${UNAME_RELEASE} else echo mips-unknown-sysv${UNAME_RELEASE} fi exit ;; BeBox:BeOS:*:*) # BeOS running on hardware made by Be, PPC only. echo powerpc-be-beos exit ;; BeMac:BeOS:*:*) # BeOS running on Mac or Mac clone, PPC only. echo powerpc-apple-beos exit ;; BePC:BeOS:*:*) # BeOS running on Intel PC compatible. echo i586-pc-beos exit ;; BePC:Haiku:*:*) # Haiku running on Intel PC compatible. echo i586-pc-haiku exit ;; SX-4:SUPER-UX:*:*) echo sx4-nec-superux${UNAME_RELEASE} exit ;; SX-5:SUPER-UX:*:*) echo sx5-nec-superux${UNAME_RELEASE} exit ;; SX-6:SUPER-UX:*:*) echo sx6-nec-superux${UNAME_RELEASE} exit ;; SX-7:SUPER-UX:*:*) echo sx7-nec-superux${UNAME_RELEASE} exit ;; SX-8:SUPER-UX:*:*) echo sx8-nec-superux${UNAME_RELEASE} exit ;; SX-8R:SUPER-UX:*:*) echo sx8r-nec-superux${UNAME_RELEASE} exit ;; Power*:Rhapsody:*:*) echo powerpc-apple-rhapsody${UNAME_RELEASE} exit ;; *:Rhapsody:*:*) echo ${UNAME_MACHINE}-apple-rhapsody${UNAME_RELEASE} exit ;; *:Darwin:*:*) UNAME_PROCESSOR=`uname -p` || UNAME_PROCESSOR=unknown case $UNAME_PROCESSOR in i386) eval $set_cc_for_build if [ "$CC_FOR_BUILD" != 'no_compiler_found' ]; then if (echo '#ifdef __LP64__'; echo IS_64BIT_ARCH; echo '#endif') | \ (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | \ grep IS_64BIT_ARCH >/dev/null then UNAME_PROCESSOR="x86_64" fi fi ;; unknown) UNAME_PROCESSOR=powerpc ;; esac echo ${UNAME_PROCESSOR}-apple-darwin${UNAME_RELEASE} exit ;; *:procnto*:*:* | *:QNX:[0123456789]*:*) UNAME_PROCESSOR=`uname -p` if test "$UNAME_PROCESSOR" = "x86"; then UNAME_PROCESSOR=i386 UNAME_MACHINE=pc fi echo ${UNAME_PROCESSOR}-${UNAME_MACHINE}-nto-qnx${UNAME_RELEASE} exit ;; *:QNX:*:4*) echo i386-pc-qnx exit ;; NSE-?:NONSTOP_KERNEL:*:*) echo nse-tandem-nsk${UNAME_RELEASE} exit ;; NSR-?:NONSTOP_KERNEL:*:*) echo nsr-tandem-nsk${UNAME_RELEASE} exit ;; *:NonStop-UX:*:*) echo mips-compaq-nonstopux exit ;; BS2000:POSIX*:*:*) echo bs2000-siemens-sysv exit ;; DS/*:UNIX_System_V:*:*) echo ${UNAME_MACHINE}-${UNAME_SYSTEM}-${UNAME_RELEASE} exit ;; *:Plan9:*:*) # "uname -m" is not consistent, so use $cputype instead. 386 # is converted to i386 for consistency with other x86 # operating systems. if test "$cputype" = "386"; then UNAME_MACHINE=i386 else UNAME_MACHINE="$cputype" fi echo ${UNAME_MACHINE}-unknown-plan9 exit ;; *:TOPS-10:*:*) echo pdp10-unknown-tops10 exit ;; *:TENEX:*:*) echo pdp10-unknown-tenex exit ;; KS10:TOPS-20:*:* | KL10:TOPS-20:*:* | TYPE4:TOPS-20:*:*) echo pdp10-dec-tops20 exit ;; XKL-1:TOPS-20:*:* | TYPE5:TOPS-20:*:*) echo pdp10-xkl-tops20 exit ;; *:TOPS-20:*:*) echo pdp10-unknown-tops20 exit ;; *:ITS:*:*) echo pdp10-unknown-its exit ;; SEI:*:*:SEIUX) echo mips-sei-seiux${UNAME_RELEASE} exit ;; *:DragonFly:*:*) echo ${UNAME_MACHINE}-unknown-dragonfly`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` exit ;; *:*VMS:*:*) UNAME_MACHINE=`(uname -p) 2>/dev/null` case "${UNAME_MACHINE}" in A*) echo alpha-dec-vms ; exit ;; I*) echo ia64-dec-vms ; exit ;; V*) echo vax-dec-vms ; exit ;; esac ;; *:XENIX:*:SysV) echo i386-pc-xenix exit ;; i*86:skyos:*:*) echo ${UNAME_MACHINE}-pc-skyos`echo ${UNAME_RELEASE}` | sed -e 's/ .*$//' exit ;; i*86:rdos:*:*) echo ${UNAME_MACHINE}-pc-rdos exit ;; i*86:AROS:*:*) echo ${UNAME_MACHINE}-pc-aros exit ;; esac #echo '(No uname command or uname output not recognized.)' 1>&2 #echo "${UNAME_MACHINE}:${UNAME_SYSTEM}:${UNAME_RELEASE}:${UNAME_VERSION}" 1>&2 eval $set_cc_for_build cat >$dummy.c < # include #endif main () { #if defined (sony) #if defined (MIPSEB) /* BFD wants "bsd" instead of "newsos". Perhaps BFD should be changed, I don't know.... */ printf ("mips-sony-bsd\n"); exit (0); #else #include printf ("m68k-sony-newsos%s\n", #ifdef NEWSOS4 "4" #else "" #endif ); exit (0); #endif #endif #if defined (__arm) && defined (__acorn) && defined (__unix) printf ("arm-acorn-riscix\n"); exit (0); #endif #if defined (hp300) && !defined (hpux) printf ("m68k-hp-bsd\n"); exit (0); #endif #if defined (NeXT) #if !defined (__ARCHITECTURE__) #define __ARCHITECTURE__ "m68k" #endif int version; version=`(hostinfo | sed -n 's/.*NeXT Mach \([0-9]*\).*/\1/p') 2>/dev/null`; if (version < 4) printf ("%s-next-nextstep%d\n", __ARCHITECTURE__, version); else printf ("%s-next-openstep%d\n", __ARCHITECTURE__, version); exit (0); #endif #if defined (MULTIMAX) || defined (n16) #if defined (UMAXV) printf ("ns32k-encore-sysv\n"); exit (0); #else #if defined (CMU) printf ("ns32k-encore-mach\n"); exit (0); #else printf ("ns32k-encore-bsd\n"); exit (0); #endif #endif #endif #if defined (__386BSD__) printf ("i386-pc-bsd\n"); exit (0); #endif #if defined (sequent) #if defined (i386) printf ("i386-sequent-dynix\n"); exit (0); #endif #if defined (ns32000) printf ("ns32k-sequent-dynix\n"); exit (0); #endif #endif #if defined (_SEQUENT_) struct utsname un; uname(&un); if (strncmp(un.version, "V2", 2) == 0) { printf ("i386-sequent-ptx2\n"); exit (0); } if (strncmp(un.version, "V1", 2) == 0) { /* XXX is V1 correct? */ printf ("i386-sequent-ptx1\n"); exit (0); } printf ("i386-sequent-ptx\n"); exit (0); #endif #if defined (vax) # if !defined (ultrix) # include # if defined (BSD) # if BSD == 43 printf ("vax-dec-bsd4.3\n"); exit (0); # else # if BSD == 199006 printf ("vax-dec-bsd4.3reno\n"); exit (0); # else printf ("vax-dec-bsd\n"); exit (0); # endif # endif # else printf ("vax-dec-bsd\n"); exit (0); # endif # else printf ("vax-dec-ultrix\n"); exit (0); # endif #endif #if defined (alliant) && defined (i860) printf ("i860-alliant-bsd\n"); exit (0); #endif exit (1); } EOF $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } # Apollos put the system type in the environment. test -d /usr/apollo && { echo ${ISP}-apollo-${SYSTYPE}; exit; } # Convex versions that predate uname can use getsysinfo(1) if [ -x /usr/convex/getsysinfo ] then case `getsysinfo -f cpu_type` in c1*) echo c1-convex-bsd exit ;; c2*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; c34*) echo c34-convex-bsd exit ;; c38*) echo c38-convex-bsd exit ;; c4*) echo c4-convex-bsd exit ;; esac fi cat >&2 < in order to provide the needed information to handle your system. config.guess timestamp = $timestamp uname -m = `(uname -m) 2>/dev/null || echo unknown` uname -r = `(uname -r) 2>/dev/null || echo unknown` uname -s = `(uname -s) 2>/dev/null || echo unknown` uname -v = `(uname -v) 2>/dev/null || echo unknown` /usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null` /bin/uname -X = `(/bin/uname -X) 2>/dev/null` hostinfo = `(hostinfo) 2>/dev/null` /bin/universe = `(/bin/universe) 2>/dev/null` /usr/bin/arch -k = `(/usr/bin/arch -k) 2>/dev/null` /bin/arch = `(/bin/arch) 2>/dev/null` /usr/bin/oslevel = `(/usr/bin/oslevel) 2>/dev/null` /usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null` UNAME_MACHINE = ${UNAME_MACHINE} UNAME_RELEASE = ${UNAME_RELEASE} UNAME_SYSTEM = ${UNAME_SYSTEM} UNAME_VERSION = ${UNAME_VERSION} EOF exit 1 # Local variables: # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "timestamp='" # time-stamp-format: "%:y-%02m-%02d" # time-stamp-end: "'" # End: src/autodock/config.sub0000755000017400001520000010316712062465416013426 0ustar mpmgl#! /bin/sh # Configuration validation subroutine script. # Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, # 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009 # Free Software Foundation, Inc. timestamp='2009-11-20' # This file is (in principle) common to ALL GNU software. # The presence of a machine in this file suggests that SOME GNU software # can handle that machine. It does not imply ALL GNU software can. # # This file is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street - Fifth Floor, Boston, MA # 02110-1301, USA. # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Please send patches to . Submit a context # diff and a properly formatted GNU ChangeLog entry. # # Configuration subroutine to validate and canonicalize a configuration type. # Supply the specified configuration type as an argument. # If it is invalid, we print an error message on stderr and exit with code 1. # Otherwise, we print the canonical config type on stdout and succeed. # You can get the latest version of this script from: # http://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.sub;hb=HEAD # This file is supposed to be the same for all GNU packages # and recognize all the CPU types, system types and aliases # that are meaningful with *any* GNU software. # Each package is responsible for reporting which valid configurations # it does not support. The user should be able to distinguish # a failure to support a valid configuration from a meaningless # configuration. # The goal of this file is to map all the various variations of a given # machine specification into a single specification in the form: # CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM # or in some cases, the newer four-part form: # CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM # It is wrong to echo any other type of specification. me=`echo "$0" | sed -e 's,.*/,,'` usage="\ Usage: $0 [OPTION] CPU-MFR-OPSYS $0 [OPTION] ALIAS Canonicalize a configuration name. Operation modes: -h, --help print this help, then exit -t, --time-stamp print date of last modification, then exit -v, --version print version number, then exit Report bugs and patches to ." version="\ GNU config.sub ($timestamp) Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008 Free Software Foundation, Inc. This is free software; see the source for copying conditions. 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-sco5) os=-sco3.2v5 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco4) os=-sco3.2v4 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2.[4-9]*) os=`echo $os | sed -e 's/sco3.2./sco3.2v/'` basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2v[4-9]*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5v6*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco*) os=-sco3.2v2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -udk*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -isc) os=-isc2.2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -clix*) basic_machine=clipper-intergraph ;; -isc*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -lynx*) os=-lynxos ;; -ptx*) basic_machine=`echo $1 | sed -e 's/86-.*/86-sequent/'` ;; -windowsnt*) os=`echo $os | sed -e 's/windowsnt/winnt/'` ;; -psos*) os=-psos ;; -mint | -mint[0-9]*) basic_machine=m68k-atari os=-mint ;; esac # Decode aliases for certain CPU-COMPANY combinations. case $basic_machine in # Recognize the basic CPU types without company name. # Some are omitted here because they have special meanings below. 1750a | 580 \ | a29k \ | alpha | alphaev[4-8] | alphaev56 | alphaev6[78] | alphapca5[67] \ | alpha64 | alpha64ev[4-8] | alpha64ev56 | alpha64ev6[78] | alpha64pca5[67] \ | am33_2.0 \ | arc | arm | arm[bl]e | arme[lb] | armv[2345] | armv[345][lb] | avr | avr32 \ | bfin \ | c4x | clipper \ | d10v | d30v | dlx | dsp16xx \ | fido | fr30 | frv \ | h8300 | h8500 | hppa | hppa1.[01] | hppa2.0 | hppa2.0[nw] | hppa64 \ | i370 | i860 | i960 | ia64 \ | ip2k | iq2000 \ | lm32 \ | m32c | m32r | m32rle | m68000 | m68k | m88k \ | maxq | mb | microblaze | mcore | mep | metag \ | mips | mipsbe | mipseb | mipsel | mipsle \ | mips16 \ | mips64 | mips64el \ | mips64octeon | mips64octeonel \ | mips64orion | mips64orionel \ | mips64r5900 | mips64r5900el \ | mips64vr | mips64vrel \ | mips64vr4100 | mips64vr4100el \ | mips64vr4300 | mips64vr4300el \ | mips64vr5000 | mips64vr5000el \ | mips64vr5900 | mips64vr5900el \ | mipsisa32 | mipsisa32el \ | mipsisa32r2 | mipsisa32r2el \ | mipsisa64 | mipsisa64el \ | mipsisa64r2 | mipsisa64r2el \ | mipsisa64sb1 | mipsisa64sb1el \ | mipsisa64sr71k | mipsisa64sr71kel \ | mipstx39 | mipstx39el \ | mn10200 | mn10300 \ | moxie \ | mt \ | msp430 \ | nios | nios2 \ | ns16k | ns32k \ | or32 \ | pdp10 | pdp11 | pj | pjl \ | powerpc | powerpc64 | powerpc64le | powerpcle | ppcbe \ | pyramid \ | rx \ | score \ | sh | sh[1234] | sh[24]a | sh[24]aeb | sh[23]e | sh[34]eb | sheb | shbe | shle | sh[1234]le | sh3ele \ | sh64 | sh64le \ | sparc | sparc64 | sparc64b | sparc64v | sparc86x | sparclet | sparclite \ | sparcv8 | sparcv9 | sparcv9b | sparcv9v \ | spu | strongarm \ | tahoe | thumb | tic4x | tic80 | tron \ | ubicom32 \ | v850 | v850e \ | we32k \ | x86 | xc16x | xscale | xscalee[bl] | xstormy16 | xtensa \ | z8k | z80) basic_machine=$basic_machine-unknown ;; m6811 | m68hc11 | m6812 | m68hc12 | picochip) # Motorola 68HC11/12. basic_machine=$basic_machine-unknown os=-none ;; m88110 | m680[12346]0 | m683?2 | m68360 | m5200 | v70 | w65 | z8k) ;; ms1) basic_machine=mt-unknown ;; # We use `pc' rather than `unknown' # because (1) that's what they normally are, and # (2) the word "unknown" tends to confuse beginning users. i*86 | x86_64) basic_machine=$basic_machine-pc ;; # Object if more than one company name word. *-*-*) echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2 exit 1 ;; # Recognize the basic CPU types with company name. 580-* \ | a29k-* \ | alpha-* | alphaev[4-8]-* | alphaev56-* | alphaev6[78]-* \ | alpha64-* | alpha64ev[4-8]-* | alpha64ev56-* | alpha64ev6[78]-* \ | alphapca5[67]-* | alpha64pca5[67]-* | arc-* \ | arm-* | armbe-* | armle-* | armeb-* | armv*-* \ | avr-* | avr32-* \ | bfin-* | bs2000-* \ | c[123]* | c30-* | [cjt]90-* | c4x-* | c54x-* | c55x-* | c6x-* \ | clipper-* | craynv-* | cydra-* \ | d10v-* | d30v-* | dlx-* \ | elxsi-* \ | f30[01]-* | f700-* | fido-* | fr30-* | frv-* | fx80-* \ | h8300-* | h8500-* \ | hppa-* | hppa1.[01]-* | hppa2.0-* | hppa2.0[nw]-* | hppa64-* \ | i*86-* | i860-* | i960-* | ia64-* \ | ip2k-* | iq2000-* \ | lm32-* \ | m32c-* | m32r-* | m32rle-* \ | m68000-* | m680[012346]0-* | m68360-* | m683?2-* | m68k-* \ | m88110-* | m88k-* | maxq-* | mcore-* | metag-* | microblaze-* \ | mips-* | mipsbe-* | mipseb-* | mipsel-* | mipsle-* \ | mips16-* \ | mips64-* | mips64el-* \ | mips64octeon-* | mips64octeonel-* \ | mips64orion-* | mips64orionel-* \ | mips64r5900-* | mips64r5900el-* \ | mips64vr-* | mips64vrel-* \ | mips64vr4100-* | mips64vr4100el-* \ | mips64vr4300-* | mips64vr4300el-* \ | mips64vr5000-* | mips64vr5000el-* \ | mips64vr5900-* | mips64vr5900el-* \ | mipsisa32-* | mipsisa32el-* \ | mipsisa32r2-* | mipsisa32r2el-* \ | mipsisa64-* | mipsisa64el-* \ | mipsisa64r2-* | mipsisa64r2el-* \ | mipsisa64sb1-* | mipsisa64sb1el-* \ | mipsisa64sr71k-* | mipsisa64sr71kel-* \ | mipstx39-* | mipstx39el-* \ | mmix-* \ | mt-* \ | msp430-* \ | nios-* | nios2-* \ | none-* | np1-* | ns16k-* | ns32k-* \ | orion-* \ | pdp10-* | pdp11-* | pj-* | pjl-* | pn-* | power-* \ | powerpc-* | powerpc64-* | powerpc64le-* | powerpcle-* | ppcbe-* \ | pyramid-* \ | romp-* | rs6000-* | rx-* \ | sh-* | sh[1234]-* | sh[24]a-* | sh[24]aeb-* | sh[23]e-* | sh[34]eb-* | sheb-* | shbe-* \ | shle-* | sh[1234]le-* | sh3ele-* | sh64-* | sh64le-* \ | sparc-* | sparc64-* | sparc64b-* | sparc64v-* | sparc86x-* | sparclet-* \ | sparclite-* \ | sparcv8-* | sparcv9-* | sparcv9b-* | sparcv9v-* | strongarm-* | sv1-* | sx?-* \ | tahoe-* | thumb-* \ | tic30-* | tic4x-* | tic54x-* | tic55x-* | tic6x-* | tic80-* | tile-* \ | tron-* \ | ubicom32-* \ | v850-* | v850e-* | vax-* \ | we32k-* \ | x86-* | x86_64-* | xc16x-* | xps100-* | xscale-* | xscalee[bl]-* \ | xstormy16-* | xtensa*-* \ | ymp-* \ | z8k-* | z80-*) ;; # Recognize the basic CPU types without company name, with glob match. xtensa*) basic_machine=$basic_machine-unknown ;; # Recognize the various machine names and aliases which stand # for a CPU type and a company and sometimes even an OS. 386bsd) basic_machine=i386-unknown os=-bsd ;; 3b1 | 7300 | 7300-att | att-7300 | pc7300 | safari | unixpc) basic_machine=m68000-att ;; 3b*) basic_machine=we32k-att ;; a29khif) basic_machine=a29k-amd os=-udi ;; abacus) basic_machine=abacus-unknown ;; adobe68k) basic_machine=m68010-adobe os=-scout ;; alliant | fx80) basic_machine=fx80-alliant ;; altos | altos3068) basic_machine=m68k-altos ;; am29k) basic_machine=a29k-none os=-bsd ;; amd64) basic_machine=x86_64-pc ;; amd64-*) basic_machine=x86_64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; amdahl) basic_machine=580-amdahl os=-sysv ;; amiga | amiga-*) basic_machine=m68k-unknown ;; amigaos | amigados) basic_machine=m68k-unknown os=-amigaos ;; amigaunix | amix) basic_machine=m68k-unknown os=-sysv4 ;; apollo68) basic_machine=m68k-apollo os=-sysv ;; apollo68bsd) basic_machine=m68k-apollo os=-bsd ;; aros) basic_machine=i386-pc os=-aros ;; aux) basic_machine=m68k-apple os=-aux ;; balance) basic_machine=ns32k-sequent os=-dynix ;; blackfin) basic_machine=bfin-unknown os=-linux ;; blackfin-*) basic_machine=bfin-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; bluegene*) basic_machine=powerpc-ibm os=-cnk ;; c90) basic_machine=c90-cray os=-unicos ;; cegcc) basic_machine=arm-unknown os=-cegcc ;; convex-c1) basic_machine=c1-convex os=-bsd ;; convex-c2) basic_machine=c2-convex os=-bsd ;; convex-c32) basic_machine=c32-convex os=-bsd ;; convex-c34) basic_machine=c34-convex os=-bsd ;; convex-c38) basic_machine=c38-convex os=-bsd ;; cray | j90) basic_machine=j90-cray os=-unicos ;; craynv) basic_machine=craynv-cray os=-unicosmp ;; cr16) basic_machine=cr16-unknown os=-elf ;; crds | unos) basic_machine=m68k-crds ;; crisv32 | crisv32-* | etraxfs*) basic_machine=crisv32-axis ;; cris | cris-* | etrax*) basic_machine=cris-axis ;; crx) basic_machine=crx-unknown os=-elf ;; da30 | da30-*) basic_machine=m68k-da30 ;; decstation | decstation-3100 | pmax | pmax-* | pmin | dec3100 | decstatn) basic_machine=mips-dec ;; decsystem10* | dec10*) basic_machine=pdp10-dec os=-tops10 ;; decsystem20* | dec20*) basic_machine=pdp10-dec os=-tops20 ;; delta | 3300 | motorola-3300 | motorola-delta \ | 3300-motorola | delta-motorola) basic_machine=m68k-motorola ;; delta88) basic_machine=m88k-motorola os=-sysv3 ;; dicos) basic_machine=i686-pc os=-dicos ;; djgpp) basic_machine=i586-pc os=-msdosdjgpp ;; dpx20 | dpx20-*) basic_machine=rs6000-bull os=-bosx ;; dpx2* | dpx2*-bull) basic_machine=m68k-bull os=-sysv3 ;; ebmon29k) basic_machine=a29k-amd os=-ebmon ;; elxsi) basic_machine=elxsi-elxsi os=-bsd ;; encore | umax | mmax) basic_machine=ns32k-encore ;; es1800 | OSE68k | ose68k | ose | OSE) basic_machine=m68k-ericsson os=-ose ;; fx2800) basic_machine=i860-alliant ;; genix) basic_machine=ns32k-ns ;; gmicro) basic_machine=tron-gmicro os=-sysv ;; go32) basic_machine=i386-pc os=-go32 ;; h3050r* | hiux*) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; h8300hms) basic_machine=h8300-hitachi os=-hms ;; h8300xray) basic_machine=h8300-hitachi os=-xray ;; h8500hms) basic_machine=h8500-hitachi os=-hms ;; harris) basic_machine=m88k-harris os=-sysv3 ;; hp300-*) basic_machine=m68k-hp ;; hp300bsd) basic_machine=m68k-hp os=-bsd ;; hp300hpux) basic_machine=m68k-hp os=-hpux ;; hp3k9[0-9][0-9] | hp9[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k2[0-9][0-9] | hp9k31[0-9]) basic_machine=m68000-hp ;; hp9k3[2-9][0-9]) basic_machine=m68k-hp ;; hp9k6[0-9][0-9] | hp6[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k7[0-79][0-9] | hp7[0-79][0-9]) basic_machine=hppa1.1-hp ;; hp9k78[0-9] | hp78[0-9]) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[67]1 | hp8[67]1 | hp9k80[24] | hp80[24] | hp9k8[78]9 | hp8[78]9 | hp9k893 | hp893) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[0-9][13679] | hp8[0-9][13679]) basic_machine=hppa1.1-hp ;; hp9k8[0-9][0-9] | hp8[0-9][0-9]) basic_machine=hppa1.0-hp ;; hppa-next) os=-nextstep3 ;; hppaosf) basic_machine=hppa1.1-hp os=-osf ;; hppro) basic_machine=hppa1.1-hp os=-proelf ;; i370-ibm* | ibm*) basic_machine=i370-ibm ;; # I'm not sure what "Sysv32" means. Should this be sysv3.2? i*86v32) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv32 ;; i*86v4*) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv4 ;; i*86v) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv ;; i*86sol2) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-solaris2 ;; i386mach) basic_machine=i386-mach os=-mach ;; i386-vsta | vsta) basic_machine=i386-unknown os=-vsta ;; iris | iris4d) basic_machine=mips-sgi case $os in -irix*) ;; *) os=-irix4 ;; esac ;; isi68 | isi) basic_machine=m68k-isi os=-sysv ;; m68knommu) basic_machine=m68k-unknown os=-linux ;; m68knommu-*) basic_machine=m68k-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; m88k-omron*) basic_machine=m88k-omron ;; magnum | m3230) basic_machine=mips-mips os=-sysv ;; merlin) basic_machine=ns32k-utek os=-sysv ;; microblaze) basic_machine=microblaze-xilinx ;; mingw32) basic_machine=i386-pc os=-mingw32 ;; mingw32ce) basic_machine=arm-unknown os=-mingw32ce ;; miniframe) basic_machine=m68000-convergent ;; *mint | -mint[0-9]* | *MiNT | *MiNT[0-9]*) basic_machine=m68k-atari os=-mint ;; mips3*-*) basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'` ;; mips3*) basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'`-unknown ;; monitor) basic_machine=m68k-rom68k os=-coff ;; morphos) basic_machine=powerpc-unknown os=-morphos ;; msdos) basic_machine=i386-pc os=-msdos ;; ms1-*) basic_machine=`echo $basic_machine | sed -e 's/ms1-/mt-/'` ;; mvs) basic_machine=i370-ibm os=-mvs ;; ncr3000) basic_machine=i486-ncr os=-sysv4 ;; netbsd386) basic_machine=i386-unknown os=-netbsd ;; netwinder) basic_machine=armv4l-rebel os=-linux ;; news | news700 | news800 | news900) basic_machine=m68k-sony os=-newsos ;; news1000) basic_machine=m68030-sony os=-newsos ;; news-3600 | risc-news) basic_machine=mips-sony os=-newsos ;; necv70) basic_machine=v70-nec os=-sysv ;; next | m*-next ) basic_machine=m68k-next case $os in -nextstep* ) ;; -ns2*) os=-nextstep2 ;; *) os=-nextstep3 ;; esac ;; nh3000) basic_machine=m68k-harris os=-cxux ;; nh[45]000) basic_machine=m88k-harris os=-cxux ;; nindy960) basic_machine=i960-intel os=-nindy ;; mon960) basic_machine=i960-intel os=-mon960 ;; nonstopux) basic_machine=mips-compaq os=-nonstopux ;; np1) basic_machine=np1-gould ;; nsr-tandem) basic_machine=nsr-tandem ;; op50n-* | op60c-*) basic_machine=hppa1.1-oki os=-proelf ;; openrisc | openrisc-*) basic_machine=or32-unknown ;; os400) basic_machine=powerpc-ibm os=-os400 ;; OSE68000 | ose68000) basic_machine=m68000-ericsson os=-ose ;; os68k) basic_machine=m68k-none os=-os68k ;; pa-hitachi) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; paragon) basic_machine=i860-intel os=-osf ;; parisc) basic_machine=hppa-unknown os=-linux ;; parisc-*) basic_machine=hppa-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; pbd) basic_machine=sparc-tti ;; pbb) basic_machine=m68k-tti ;; pc532 | pc532-*) basic_machine=ns32k-pc532 ;; pc98) basic_machine=i386-pc ;; pc98-*) basic_machine=i386-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentium | p5 | k5 | k6 | nexgen | viac3) basic_machine=i586-pc ;; pentiumpro | p6 | 6x86 | athlon | athlon_*) basic_machine=i686-pc ;; pentiumii | pentium2 | pentiumiii | pentium3) basic_machine=i686-pc ;; pentium4) basic_machine=i786-pc ;; pentium-* | p5-* | k5-* | k6-* | nexgen-* | viac3-*) basic_machine=i586-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentiumpro-* | p6-* | 6x86-* | athlon-*) basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentiumii-* | pentium2-* | pentiumiii-* | pentium3-*) basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentium4-*) basic_machine=i786-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pn) basic_machine=pn-gould ;; power) basic_machine=power-ibm ;; ppc) basic_machine=powerpc-unknown ;; ppc-*) basic_machine=powerpc-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppcle | powerpclittle | ppc-le | powerpc-little) basic_machine=powerpcle-unknown ;; ppcle-* | powerpclittle-*) basic_machine=powerpcle-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppc64) basic_machine=powerpc64-unknown ;; ppc64-*) basic_machine=powerpc64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppc64le | powerpc64little | ppc64-le | powerpc64-little) basic_machine=powerpc64le-unknown ;; ppc64le-* | powerpc64little-*) basic_machine=powerpc64le-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ps2) basic_machine=i386-ibm ;; pw32) basic_machine=i586-unknown os=-pw32 ;; rdos) basic_machine=i386-pc os=-rdos ;; rom68k) basic_machine=m68k-rom68k os=-coff ;; rm[46]00) basic_machine=mips-siemens ;; rtpc | rtpc-*) basic_machine=romp-ibm ;; s390 | s390-*) basic_machine=s390-ibm ;; s390x | s390x-*) basic_machine=s390x-ibm ;; sa29200) basic_machine=a29k-amd os=-udi ;; sb1) basic_machine=mipsisa64sb1-unknown ;; sb1el) basic_machine=mipsisa64sb1el-unknown ;; sde) basic_machine=mipsisa32-sde os=-elf ;; sei) basic_machine=mips-sei os=-seiux ;; sequent) basic_machine=i386-sequent ;; sh) basic_machine=sh-hitachi os=-hms ;; sh5el) basic_machine=sh5le-unknown ;; sh64) basic_machine=sh64-unknown ;; sparclite-wrs | simso-wrs) basic_machine=sparclite-wrs os=-vxworks ;; sps7) basic_machine=m68k-bull os=-sysv2 ;; spur) basic_machine=spur-unknown ;; st2000) basic_machine=m68k-tandem ;; stratus) basic_machine=i860-stratus os=-sysv4 ;; sun2) basic_machine=m68000-sun ;; sun2os3) basic_machine=m68000-sun os=-sunos3 ;; sun2os4) basic_machine=m68000-sun os=-sunos4 ;; sun3os3) basic_machine=m68k-sun os=-sunos3 ;; sun3os4) basic_machine=m68k-sun os=-sunos4 ;; sun4os3) basic_machine=sparc-sun os=-sunos3 ;; sun4os4) basic_machine=sparc-sun os=-sunos4 ;; sun4sol2) basic_machine=sparc-sun os=-solaris2 ;; sun3 | sun3-*) basic_machine=m68k-sun ;; sun4) basic_machine=sparc-sun ;; sun386 | sun386i | roadrunner) basic_machine=i386-sun ;; sv1) basic_machine=sv1-cray os=-unicos ;; symmetry) basic_machine=i386-sequent os=-dynix ;; t3e) basic_machine=alphaev5-cray os=-unicos ;; t90) basic_machine=t90-cray os=-unicos ;; tic54x | c54x*) basic_machine=tic54x-unknown os=-coff ;; tic55x | c55x*) basic_machine=tic55x-unknown os=-coff ;; tic6x | c6x*) basic_machine=tic6x-unknown os=-coff ;; tile*) basic_machine=tile-unknown os=-linux-gnu ;; tx39) basic_machine=mipstx39-unknown ;; tx39el) basic_machine=mipstx39el-unknown ;; toad1) basic_machine=pdp10-xkl os=-tops20 ;; tower | tower-32) basic_machine=m68k-ncr ;; tpf) basic_machine=s390x-ibm os=-tpf ;; udi29k) basic_machine=a29k-amd os=-udi ;; ultra3) basic_machine=a29k-nyu os=-sym1 ;; v810 | necv810) basic_machine=v810-nec os=-none ;; vaxv) basic_machine=vax-dec os=-sysv ;; vms) basic_machine=vax-dec os=-vms ;; vpp*|vx|vx-*) basic_machine=f301-fujitsu ;; vxworks960) basic_machine=i960-wrs os=-vxworks ;; vxworks68) basic_machine=m68k-wrs os=-vxworks ;; vxworks29k) basic_machine=a29k-wrs os=-vxworks ;; w65*) basic_machine=w65-wdc os=-none ;; w89k-*) basic_machine=hppa1.1-winbond os=-proelf ;; xbox) basic_machine=i686-pc os=-mingw32 ;; xps | xps100) basic_machine=xps100-honeywell ;; ymp) basic_machine=ymp-cray os=-unicos ;; z8k-*-coff) basic_machine=z8k-unknown os=-sim ;; z80-*-coff) basic_machine=z80-unknown os=-sim ;; none) basic_machine=none-none os=-none ;; # Here we handle the default manufacturer of certain CPU types. It is in # some cases the only manufacturer, in others, it is the most popular. w89k) basic_machine=hppa1.1-winbond ;; op50n) basic_machine=hppa1.1-oki ;; op60c) basic_machine=hppa1.1-oki ;; romp) basic_machine=romp-ibm ;; mmix) basic_machine=mmix-knuth ;; rs6000) basic_machine=rs6000-ibm ;; vax) basic_machine=vax-dec ;; pdp10) # there are many clones, so DEC is not a safe bet basic_machine=pdp10-unknown ;; pdp11) basic_machine=pdp11-dec ;; we32k) basic_machine=we32k-att ;; sh[1234] | sh[24]a | sh[24]aeb | sh[34]eb | sh[1234]le | sh[23]ele) basic_machine=sh-unknown ;; sparc | sparcv8 | sparcv9 | sparcv9b | sparcv9v) basic_machine=sparc-sun ;; cydra) basic_machine=cydra-cydrome ;; orion) basic_machine=orion-highlevel ;; orion105) basic_machine=clipper-highlevel ;; mac | mpw | mac-mpw) basic_machine=m68k-apple ;; pmac | pmac-mpw) basic_machine=powerpc-apple ;; *-unknown) # Make sure to match an already-canonicalized machine name. ;; *) echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2 exit 1 ;; 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IN NO EVENT SHALL THE # X CONSORTIUM BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN # AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNEC- # TION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. # # Except as contained in this notice, the name of the X Consortium shall not # be used in advertising or otherwise to promote the sale, use or other deal- # ings in this Software without prior written authorization from the X Consor- # tium. # # # FSF changes to this file are in the public domain. # # Calling this script install-sh is preferred over install.sh, to prevent # `make' implicit rules from creating a file called install from it # when there is no Makefile. # # This script is compatible with the BSD install script, but was written # from scratch. nl=' ' IFS=" "" $nl" # set DOITPROG to echo to test this script # Don't use :- since 4.3BSD and earlier shells don't like it. doit=${DOITPROG-} if test -z "$doit"; then doit_exec=exec else doit_exec=$doit fi # Put in absolute file names if you don't have them in your path; # or use environment vars. chgrpprog=${CHGRPPROG-chgrp} chmodprog=${CHMODPROG-chmod} chownprog=${CHOWNPROG-chown} cmpprog=${CMPPROG-cmp} cpprog=${CPPROG-cp} mkdirprog=${MKDIRPROG-mkdir} mvprog=${MVPROG-mv} rmprog=${RMPROG-rm} stripprog=${STRIPPROG-strip} posix_glob='?' initialize_posix_glob=' test "$posix_glob" != "?" || { if (set -f) 2>/dev/null; then posix_glob= else posix_glob=: fi } ' posix_mkdir= # Desired mode of installed file. mode=0755 chgrpcmd= chmodcmd=$chmodprog chowncmd= mvcmd=$mvprog rmcmd="$rmprog -f" stripcmd= src= dst= dir_arg= dst_arg= copy_on_change=false no_target_directory= usage="\ Usage: $0 [OPTION]... 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See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Originally written by Alexandre Oliva . case $1 in '') echo "$0: No command. Try \`$0 --help' for more information." 1>&2 exit 1; ;; -h | --h*) cat <<\EOF Usage: depcomp [--help] [--version] PROGRAM [ARGS] Run PROGRAMS ARGS to compile a file, generating dependencies as side-effects. Environment variables: depmode Dependency tracking mode. source Source file read by `PROGRAMS ARGS'. object Object file output by `PROGRAMS ARGS'. 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program_transform_name = @program_transform_name@ psdir = @psdir@ sbindir = @sbindir@ sharedstatedir = @sharedstatedir@ #coliny.o : coliny.h # $(CXX) $(CPPFLAGS) $(CXXFLAGS) $(ACRO_INCLUDES) -c coliny.cc -o coliny.o # see Autoconf manual 4.7.3 (p. 25) support for VPATH # enabling multi-platform builds srcdir = @srcdir@ sysconfdir = @sysconfdir@ target_alias = @target_alias@ top_build_prefix = @top_build_prefix@ top_builddir = @top_builddir@ top_srcdir = @top_srcdir@ EXTRA_DIST = AD4_PARM99.dat AD4_parameters.dat AD4.1_bound.dat AD4.1_extended.dat AD4.1_compact.dat paramdat2h.csh Tests # Define the AutoDock 4 source code files: #libad_a_SOURCES autodock4_SOURCES = main.cc alea.cc analysis.cc \ atom_parameter_manager.cc banner.cc bestpdb.cc \ calculateEnergies.cc call_glss.cc call_ls.cc center_ligand.cc \ changeState.cc check_header_float.cc check_header_int.cc \ check_header_line.cc cluster_analysis.cc clmode.cc \ cnv_state_to_coords.cc com.cc conformation_sampler.cc \ dimLibrary.cc distdepdiel.cc stateLibrary.cc readfield.cc \ readmap.cc readPDBQT.cc read_parameter_library.cc eval.cc \ gencau.cc getrms.cc get_atom_type.cc getInitialState.cc \ getpdbcrds.cc gs.cc initautodock.cc input_state.cc \ investigate.cc linpack.cc ls.cc mapping.cc mingw_getrusage.cc \ minmeanmax.cc mkNewState.cc mkTorTree.cc mkRandomState.cc \ nonbonds.cc openfile.cc output_state.cc parse_dpf_line.cc \ parse_param_line.cc parse_PDBQT_line.cc parse_trj_line.cc \ parsetypes.cc print_2x.cc print_atomic_energies.cc \ print_avsfld.cc writePDBQT.cc print_rem.cc printdate.cc \ printEnergies.cc printhms.cc prClusterHist.cc \ prInitialState.cc prTorConList.cc pso.cc qmultiply.cc \ qtransform.cc quicksort.cc ranlib.cc rep.cc scauchy.cc \ setflags.cc simanneal.cc sort_enrg.cc stack.cc stop.cc \ strindex.cc success.cc support.cc swap.cc timesys.cc \ timesyshms.cc torNorVec.cc torsion.cc trilinterp.cc usage.cc \ weedbonds.cc warn_bad_file.cc coliny.cc eintcal.cc \ eintcalPrint.cc intnbtable.cc nbe.cc PDBQT_tokens.h analysis.h \ atom_parameter_manager.h alea.h autocomm.h autoglobal.h \ banner.h bestpdb.h calculateEnergies.h call_glss.h call_ls.h \ center_ligand.h changeState.h check_header_float.h \ check_header_int.h check_header_line.h clmode.h \ cluster_analysis.h cnv_state_to_coords.h coliny.h \ conformation_sampler.h constants.h default_parameters.h \ dimLibrary.h distdepdiel.h dpftoken.h eintcal.h eintcalPrint.h \ energy.h eval.h gencau.h getInitialState.h get_atom_type.h \ getpdbcrds.h getrms.h globals.h grid.h gs.h hybrids.h \ initautodock.h input_state.h intnbtable.h investigate.h ls.h \ main.h mdist.h mingw_sysconf.h mingw_sys_times.h mkNewState.h \ mkRandomState.h mkTorTree.h molstruct.h nbe.h nonbonds.h \ openfile.h output_state.h parameters.h parse_PDBQT_line.h \ parse_dpf_line.h parse_param_line.h parse_trj_line.h \ parsetypes.h partokens.h prClusterHist.h prInitialState.h \ prTorConList.h printEnergies.h print_2x.h \ print_atomic_energies.h print_avsfld.h print_rem.h 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Recommended for unit testing # OPTLEVEL = -O0 # Do not optimize # OPT_SGI_IPNUM = # Alpha, HP, Sun, Convex, SGI, Cygwin, Linux, MacOSX # OPT_SGI_IPNUM = -Ofast=ip19 # SGI, 'uname -a' says 'IP19' # OPT_SGI_IPNUM = -Ofast=ip21 # SGI, 'uname -a' says 'IP21' # OPT_SGI_IPNUM = -Ofast=ip25 # SGI, 'uname -a' says 'IP25' PowerChallenge is R10000, IP25 # OPT_SGI_IPNUM = -Ofast=ip27 # SGI, 'uname -a' says 'IP27' # OPT_SGI_IPNUM = -Ofast=ip30 # SGI, 'uname -a' says 'IP30' # OPT_SGI_IPNUM = `uname -m | sed 's/IP/-Ofast=ip/'` # SGI, dynamic # OPT_SGI_R000 = # Alpha, HP, Sun, Convex, SGI, Cygwin, Linux, MacOSX # OPT_SGI_R000 = -r4000 -mips2 # SGI, 'hinv' says MIPS Processor is R4000 # OPT_SGI_R000 = -r8000 -mips4 # SGI, 'hinv' says MIPS Processor is R8000 # OPT_SGI_R000 = -r10000 -mips4 # SGI, 'hinv' says MIPS Processor is R10000 # OPT_SGI_R000 = -r12000 -mips4 # SGI, 'hinv' says MIPS Processor is R12000 # OPT_SGI_R000 = -r14000 -mips4 # SGI, 'hinv' says MIPS Processor is R14000 # OPT_SGI_R000 = `hinv | grep '^CPU:' | awk '{print $3}' | sed 's/R/-r/'` -mips4 # SGI, dynamic, -mips4 (works with -r8000 to -r14000, not -r4000) # OPT = $(OPTLEVEL) # Alpha, HP, Sun, Convex, Cygwin, Linux, MacOSX # OPT = $(OPTLEVEL) -ffast-math # Gnu cc, fast-math is dangerous! # OPT = $(OPTLEVEL) -n32 $(OPT_SGI_IPNUM) $(OPT_SGI_R000) -IPA $(LNO_OPT) # SGI # OPT = $(OPTLEVEL) -n32 $(OPT_SGI_IPNUM) $(OPT_SGI_R000) -IPA $(LNO_OPT) -DUSE_INT_AS_LONG # SGI (long is 8bytes) # OPT = $(OPTLEVEL) $(OPT_SGI_IPNUM) $(OPT_SGI_R000) $(LNO_OPT) # SGI, not new 32-bit # LNO_OPT = # SGI, no special optimization at link time; Sun, Cygwin, Linux, MacOSX # LNO_OPT = -LNO:auto_dist=ON:gather_scatter=2 # SGI # LINKOPT = $(CSTD) $(OPT) # All platforms except Cygwin and Sun # LINKOPT = $(CSTD) $(OPT) -fno-stack-limit # Cygwin, 32MB stacksize # LINKOPT = $(CSTD) $(OPT) -Wl,--stack=0x4000000 # Cygwin, 64MB stacksize # LINKOPT = $(CSTD) $(OPT) -L/opt/sfw/lib # Sun # LINK = $(LINKOPT) # Linking flags # LINK = $(LINKOPT) -cord # Procedure rearranger on SGI # LIB = -lm # for all platforms # LIB = -lSaturn # for profiling using MacOSX Saturn # DBUG = # Use assert code # DBUG = -DNDEBUG # No debugging and no assert code # DBUG = -g # dbx, or Gnu gdb # DBUG = -g -DDEBUG # dbx + DEBUG-specific code # DBUG = -g3 # dbx + optimization # DBUG = -g3 -DDEBUG # dbx + optimization, + DEBUG-specific code # DBUG = -DDEBUG # Just DEBUG-specific code # DBUG = -DDEBUG2 # Just DEBUG2-specific code for tracking prop.selection # DBUG = -DDEBUG3 # Just DEBUG3-specific code for print age of individuals # DBUG = -g -DDEBUG -DDEBUG2 -DDEBUG3 # Debug everything # DBUG = -DDEBUG_MUTATION # Use assert code, & print out information anywhere involving mutation # DBUG = -g3 -DDEBUG_QUAT # Use assert code, & assert quaternions are 4D-normalised # DBUG = -g3 -DDEBUG_QUAT -DDEBUG_QUAT_PRINT # Use assert code, & assert quaternions are 4D-normalised, and print out # DBUG = -g3 -DDEBUG_QUAT -DDEBUG_QUAT_PRINT -DDEBUG # Use assert code, & assert quaternions are 4D-normalised, and use DEBUG-specific code, and print out # DBUG = -g3 -DDEBUG_MUTATION # dbx + optimization; Use assert code, & print out information anywhere involving mutation # DBUG = -g3 -DDEBUG_MUTATION -DDEBUG # dbx + optimization; Use assert code, & print out information anywhere involving mutation + all debug statements # DBUG = -g3 -DDEBUG_MUTATION -DDEBUG -DDEBUG3 # dbx + optimization; Use assert code, & print out information anywhere involving mutation + all debug statements incl. 3 # DBUG = -DASSERTQUATOK # Uses the macro "assertQuatOK()" to ensure the quaternion magnitude is near unity # PROF = # No profiling # PROF = -p # CC Profiling # PROF = -pg # For GNU gcc & GNU g++ Profiling with GNU gprof # WARN = # Default warning level # WARN = -woff all # For no warnings # WARN = -Wall # All warnings, gcc -- Recommended for developers # WARN = -fullwarn -ansiE -ansiW # For full warnings during compilation ### ifeq ($(COLINY),yes) ### ACRO_OS = -DDARWIN # Darwin, MacOSX ### # ACRO_OS = -DLINUX # Linux ### ### # ACRO_LINK = -L../acro/lib -lcoliny -lcolin -lpico -lutilib -lappspack -l3po -lg2c # Linux ### ACRO_LINK = -L../acro/lib -lcoliny -lcolin -lpico -lutilib -lappspack -l3po -L/sw/lib -lg2c # Darwin, MacOSX (Fink needed) ### ### ACRO_INCLUDES = -I../acro/include -DUSING_COLINY $(ACRO_FLAGS) ### ACRO_FLAGS = -DDEBUGGING -DUNIX -DMULTITASK -DANSI_HDRS -DANSI_NAMESPACES $(ACRO_OS) ### LIB = $(ACRO_LINK) ### ACRO = acro ### COLINYLIB = libcoliny.a # Using Coliny ### else #COLINY_LDADD = # Not using Coliny ### endif # Uncomment this section with "###" if cross-compiling on MacOSX (Intel and PowerPC) # This section remains the same for either type of cross-compilation. ### HOST_CC="gcc-4.0" ### HOST_CXX="g++-4.0" ### RANLIB=ranlib ### AR=ar ### AS=$CC ### LD=ld ### STRIP="strip -x -S" ### CROSS_COMPILE=1 # # Makefile targets # autodock4.html : @echo " " @echo "Creating a colour-coded HTML report of the AutoDock source code" @echo " " enscript -E --color -Whtml --toc -p$@ *.h *.cc check : test test : autodock4 $(srcdir)/Tests/test_autodock4.py #if HAVE_PYTHON @echo " " @echo "Running the Python test_autodock4.py unit-tests on autodock4" @echo " " outputdir=`pwd` ;\ umask 0 ;\ test -d $$outputdir/Tests || mkdir $$outputdir/Tests ;\ rm -f $$outputdir/Tests/test_autodock4.py;\ cp $(srcdir)/AD4.1_bound.dat $$outputdir/Tests;\ cp $(srcdir)/AD4_parameters.dat $$outputdir/Tests;\ cp $(srcdir)/Tests/*.py $$outputdir/Tests;\ cp $(srcdir)/Tests/*.dpf $$outputdir/Tests;\ cp $(srcdir)/Tests/*.pdbqt $$outputdir/Tests;\ cp $(srcdir)/Tests/*.map* $$outputdir/Tests;\ cd Tests ; python ./test_autodock4.py -d . -e ../autodock4$(EXEEXT) -o . #else # @echo " " # @echo "Python version 2.1 or higher needed for 'make check', but not found." # @echo "Skipping AutoDock4 unit tests." # @echo " " #endif #$(COLINYLIB) : $(OBJS) $(OBJNOSQRT) $(OBJNOMINPT) # @echo " " # @echo Making the Coliny library # @echo " " # $(AR) $(ARFLAGS) $(COLINYLIB) $(?:.cc=.o) # $(RANLIB) $(RANLIBFLAGS) $(COLINYLIB) ### ### competing alternative from another CVS user ### # coliny: $(ACRO) ### acro: ### @echo " " ### @echo Making the Coliny library ### @echo " " ### @(cd ../acro;\ ### if [ ! -e Makefile ]; then\ ### ./setup configure;\ ### fi;\ ### $(MAKE)) # # Object dependencies: # gs.o : gs.cc gs.h ranlib.h eval.h rep.h support.h writePDBQT.h $(CXXCOMPILE) -DCHECK_ISNAN -c $(srcdir)/gs.cc ### main.o : main.cc hybrids.h ranlib.h gs.h ls.h rep.h support.h main.h constants.h autocomm.h dpftoken.h structs.h autoglobal.h autocomm.h coliny.h parse_param_line.cc partokens.h eintcalPrint.cc eintcalPrint.h eintcal.cc atom_parameter_manager.cc atom_parameter_manager.h read_parameter_library.h calculateEnergies.cc calculateEnergies.h ### $(CXXCOMPILE) $(ACRO_INCLUDES) -c main.cc # 2007-04-30 MP & GMM: this line is necessary to be able to compile read_parameter_library.o read_parameter_library.o : default_parameters.h default_parameters.h : AD4_parameters.dat AD4.1_bound.dat paramdat2h.csh rm -f $@ csh $(srcdir)/paramdat2h.csh $(srcdir)/AD4_parameters.dat $(srcdir)/AD4.1_bound.dat > $@ # # EOF # # Tell versions [3.59,3.63) of GNU make to not export all variables. # Otherwise a system limit (for SysV at least) may be exceeded. .NOEXPORT: src/autogrid/0002777000017400001520000000000012062465442011445 5ustar mpmglsrc/autogrid/AUTHORS0000444000017400001520000000007710615560340012504 0ustar mpmglGarrett M. Morris David S. Goodsell Ruth Huey Arthur J. Olson src/autogrid/ChangeLog0000444000017400001520000000005011330635665013205 0ustar mpmglSee RELEASENOTES in autodock directory. src/autogrid/Makefile.am0000555000017400001520000001247512044572341013502 0ustar mpmgl## Process this file with automake to produce Makefile.in # $Id: Makefile.am,v 1.27 2012/11/01 22:17:05 rhuey Exp $ # # AutoGrid # # Copyright (C) 1989-2009, TSRI # All Rights Reserved. # # AutoGrid is a Trade Mark of The Scripps Research Institute. # # This program is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 2 # of the License, or (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. # # Makefile.am to build AutoGrid 4 # # Autotools EXTRA_DIST = Tests dist-hook: rm -rf `find $(distdir)/Tests -name CVS -o -name '*.glg'` bin_PROGRAMS = autogrid4 autogrid4_SOURCES = main.cpp \ check_size.cpp \ setflags.cpp \ timesys.cpp \ timesyshms.cpp \ printhms.cpp \ prHMSfixed.cpp \ printdate.cpp \ strindex.cpp \ banner.cpp \ gpfparser.cpp \ parsetypes.cpp \ atom_parameter_manager.cpp \ read_parameter_library.cpp \ parse_param_line.cpp \ distdepdiel.cpp \ mingw_getrusage.cpp \ calc_vina_potential.cpp \ stop.cpp \ atom_parameter_manager.h \ autoglobal.h \ autogrid.h \ constants.h \ default_parameters.h \ distdepdiel.h \ gpftoken.h \ grid.h \ mingw_sysconf.h \ mingw_sys_times.h \ parameters.h \ parm.h \ parse_param_line.h \ partokens.h \ printdate.h \ printhms.h \ prototypes.h \ ranlib.h \ read_parameter_library.h \ times.h \ timesys.h \ timesyshms.h \ typedefs.h \ util.h \ calc_vina_potential.h \ gridmap.h \ version.h # Define the AutoGrid 4 source code files: # See GNU Automake documentation, section 10.4 re BUILT_SOURCES; # "default_parameters.h" is generated using the rules below # which invoke "paramdat2h.csh" to convert the AD4.1_bound.dat # parameter library file into a C++ header file. BUILT_SOURCES = default_parameters.h CLEANFILES = default_parameters.h AM_CFLAGS = -Wall -O3 # All warnings, Agressive optimization AM_CPPFLAGS = -Wall -O3 -I $(srcdir) -I$(srcdir)/../autodock # All warnings, Agressive optimization AM_CPPFLAGS += -Wno-write-strings # increase compatibility with pre 4.x compilers for string handling AM_CPPFLAGS += -DUSE_8A_NBCUTOFF # autogrid4_CXXFLAGS = -Wall -O3 -ftree-vectorize # All warnings, Agressive optimization, GCC vectorization in Mac OS X autogrid4_CPPFLAGS=$(AM_CPPFLAGS) # LINKOPT = $(CSTD) $(OPT) -Wl,--stack=0x2000000 # Cygwin, 32MB stacksize if WANT_BIGSTACK autogrid4_LDFLAGS = -Wl,--stack,8388608 # Cygwin, 32MB stacksize endif # DBUG = -DNDEBUG # No debugging and no assert code. # DBUG = # Use assert code. # DBUG = -g # dbx. # DBUG = -g -DDEBUG # dbx + DEBUG-specific code. # DBUG = -g3 # dbx + optimization. # DBUG = -g3 -DDEBUG # dbx + optimization, + DEBUG-specific code. # DBUG = -DDEBUG # Just DEBUG-specific code. # DBUG = -DDEBUG2 # Just DEBUG2-specific code for tracking prop.selection. # DBUG = -DDEBUG3 # Just DEBUG3-specific code for print age of individuals. check : test test : autogrid4 $(srcdir)/Tests/test_autogrid4.py #if HAVE_PYTHON @echo " " @echo "Running the Python test_autogrid4.py unit-tests on autogrid4" @echo " " # for technical reasons, autogrid must be run in the Tests # directory because it writes its maps into its current directory # and expects to find AD4.1_bound.dat in that same directory. outputdir=`pwd` ;\ umask 0 ;\ test -d $$outputdir/Tests || mkdir $$outputdir/Tests ;\ chmod a+w $$outputdir/Tests/*;\ cp $(srcdir)/Tests/*.py $$outputdir/Tests;\ cp $(srcdir)/Tests/*.gpf $$outputdir/Tests;\ cp $(srcdir)/Tests/*.dat $$outputdir/Tests;\ cp $(srcdir)/Tests/*.pdbqt $$outputdir/Tests;\ cp $(srcdir)/Tests/*.map* $$outputdir/Tests;\ chmod a+w $$outputdir/Tests/*;\ cd $$outputdir/Tests;\ python ./test_autogrid4.py -d . -e ../autogrid4$(EXEEXT) -o . #else # @echo " " # @echo "Python version 2.1 or higher needed for 'make test', but not found." # @echo "Skipping AutoGrid4 unit tests." # @echo " " #endif main.o : $(srcdir)/../autodock/autocomm.h default_parameters.h : $(srcdir)/../autodock/paramdat2h.csh $(srcdir)/../autodock/AD4_parameters.dat $(srcdir)/../autodock/AD4.1_bound.dat rm -f $@ csh $(srcdir)/../autodock/paramdat2h.csh $(srcdir)/../autodock/AD4_parameters.dat $(srcdir)/../autodock/AD4.1_bound.dat > $@ sh ../copyfilesfromAD -b # copying from build dir , not source dir # 2007-04-30 MP & GMM: this line is necessary to be able to compile read_parameter_library.o read_parameter_library.o : default_parameters.h # see Autoconf manual 4.7.3 (p. 25) support for VPATH # enabling multi-platform builds srcdir = @srcdir@ VPATH = @srcdir@ # # EOF # src/autogrid/Makefile.pre-autoconf0000444000017400001520000001744711031017101015467 0ustar mpmgl# # Makefile to build AutoGrid from Object files. # # $Revision: 1.2 $ # # (c) 1994-2005, TSRI # Garrett M. Morris, Ruth Huey, David S. Goodsell # # # $Id: Makefile.pre-autoconf,v 1.2 2008/06/26 22:54:57 garrett Exp $ # EXE = . OBJS = main.o \ check_size.o \ setflags.o \ timesys.o \ timesyshms.o \ printhms.o \ prHMSfixed.o \ printdate.o \ strindex.o \ banner.o \ gpfparser.o \ parsetypes.o \ atom_parameter_manager.o \ read_parameter_library.o \ parse_param_line.o \ distdepdiel.o LNS = \ main.ln \ check_size.ln \ setflags.ln \ timesyshms.ln \ timesys.ln \ printhms.ln \ prHMSfixed.ln \ printdate.ln \ banner.ln \ gpfparser.ln \ parsetypes.ln \ strindex.ln \ atom_parameter_manager.ln\ read_parameter_library.ln \ parse_param_line.ln \ distdepdiel.ln CC = g++ # CC = cc # SGI, Sun, MacOS X # CC = cxx # Alpha. # CC = gcc # use this if you have the Gnu compiler, as on Linux, MkLinux, LinuxPPC systems. LIB = -lm # SGI, Sun, Linux, MacOS X # LIB = -lm -lc # Alpha, Convex. # LIB = -lm -lg++ # HP, Gnu. CFLAGS = $(DBUG) $(OPT) -I../autodock $(WARN) $(PROF) # SGI, HP, Alpha, Sun, Convex, Linux, MacOS X OLIMIT = # SGI, Convex, Linux, MacOS X, -g debugging # OLIMIT = -Olimit 2048 # Sun, Hewlett-Packard, DEC Alpha OPTLEVEL = -O3 # Agressive optimization. # OPTLEVEL = -O2 # High optimization. # OPTLEVEL = -O1 # Do optimizations that can be done quickly;default. # OPTLEVEL = -O0 # Do not optimize. OPT_SGI_IPNUM = # Alpha, HP, Sun, Convex, SGI, Linux, MacOS X. # OPT_SGI_IPNUM = -Ofast=ip19 # SGI, 'uname -a' says 'IP19' # OPT_SGI_IPNUM = -Ofast=ip21 # SGI, 'uname -a' says 'IP21' # OPT_SGI_IPNUM = -Ofast=ip25 # SGI, 'uname -a' says 'IP25' PowerChallenge is R10000, IP25 # OPT_SGI_IPNUM = -Ofast=ip27 # SGI, 'uname -a' says 'IP27' Atlas Cluster is R12000, IP27 # OPT_SGI_IPNUM = -Ofast=ip30 # SGI, 'uname -a' says 'IP30' OPT_SGI_R000 = # Alpha, HP, Sun, Convex, SGI, Linux, MacOS X. # OPT_SGI_R000 = -r4000 -mips2 # SGI, 'hinv' says MIPS Processor is R4000 # OPT_SGI_R000 = -r8000 -mips4 # SGI, 'hinv' says MIPS Processor is R8000 # OPT_SGI_R000 = -r10000 -mips4 # SGI, 'hinv' says MIPS Processor is R10000 # OPT_SGI_R000 = -r12000 -mips4 # SGI, 'hinv' says MIPS Processor is R12000 # OPT_SGI_R000 = -r14000 -mips4 # SGI, 'hinv' says MIPS Processor is R14000 OPT_ARCH_SPECIFIC = # Alpha, HP, Sun, Convex, SGI, Linux, MacOS X. # OPT_ARCH_SPECIFIC = -n32 $(OPT_SGI_IPNUM) $(OPT_SGI_R000) -IPA $(LNO_OPT) # SGI, new 32-bit # OPT_ARCH_SPECIFIC = -n32 $(OPT_SGI_IPNUM) $(OPT_SGI_R000) -IPA $(LNO_OPT) -DUSE_INT_AS_LONG # SGI (long is 8bytes). # OPT_ARCH_SPECIFIC = $(OPT_SGI_IPNUM) $(OPT_SGI_R000) $(LNO_OPT) # SGI, not new 32-bit # OPT_ARCH_SPECIFIC = -ifo # DEC Alpha # OPT_ARCH_SPECIFIC = -O +O3 +Obb2048 # Hewlett-Packard # OPT_ARCH_SPECIFIC = -ur # Convex # OPT_ARCH_SPECIFIC = -g # debugging # OPT_ARCH_SPECIFIC = # Mac OS X OPT = $(OPTLEVEL) $(OPT_ARCH_SPECIFIC) # All platforms LINKOPT = $(OPT) # SGI, HP, Alpha, Sun, Convex, Linux, Darwin, Mac OS X # LINKOPT = -O2 -r4000 -IPA $(LNO_OPT) # SGI/IRIX5: R4000. # LINKOPT = $(CSTD) $(OPT) -Wl,--stack=0x2000000 # Cygwin, 32MB stacksize LINK = $(LINKOPT) # Linking flags. # LINK = $(LINKOPT) -cord # Procedure rearranger on SGI. LNO_OPT = # SGI, no special optimization at link time # LNO_OPT = -LNO:auto_dist=ON:gather_scatter=2 # SGI LINT = lint # C code checking LINTFLAGS = $(LIB) -lansi -c # DEC-Alpha # MA # LINTFLAGS = -DHPPA -D_HPUX_SOURCE -Aa $(LIB) -c # HP/Hewlett-Packard # LINTFLAGS = -Aa $(LIB) -c # HP/Hewlett-Packard Alt # LINTFLAGS = $(LIB) -n -lansic # Sun Sparc DBUG = -DNDEBUG # No debugging and no assert code. # DBUG = # Use assert code. # DBUG = -g # dbx. # DBUG = -g -DDEBUG # dbx + DEBUG-specific code. # DBUG = -g3 # dbx + optimization. # DBUG = -g3 -DDEBUG # dbx + optimization, + DEBUG-specific code. # DBUG = -DDEBUG # Just DEBUG-specific code. # DBUG = -DDEBUG2 # Just DEBUG2-specific code for tracking prop.selection. # DBUG = -DDEBUG3 # Just DEBUG3-specific code for print age of individuals. PROF = # No profiling. # PROF = -p # Profiling. WARN = # Default warning level. # WARN = -woff all # For no warnings. # WARN = -fullwarn -ansiE -ansiW # For full warnings during compilation. %.o : %.cpp $(CC) -c $(CFLAGS) $< -o $@ autogrid4 : $(OBJS) @echo $(EXE) on `date` using' >>> ' `hostname` ' <<<' >> LATEST_MAKE @echo 'Flags: '$(CC) $(LINK) $(LIB) >> LATEST_MAKE $(CC) $(LINK) -o $@ $(OBJS) $(LIB) check : test test : autogrid4 Tests/test_autogrid4.py @echo " " @echo "Running the unit tests on autogrid4" @echo " " cd Tests; python test_autogrid4.py; cd .. convertmap : convertmap.o $(CC) $(OPT) -o $@ convertmap.o $(LIB) main.o : main.cpp autogrid.h autoglobal.h banner.cpp gpfparser.cpp gpftoken.h parsetypes.cpp default_parameters.h read_parameter_library.cpp read_parameter_library.h ../autodock/autocomm.h check_size.o : check_size.cpp autogrid.h setflags.o : setflags.cpp autogrid.h timesyshms.o : timesyshms.cpp autogrid.h timesys.o : timesys.cpp autogrid.h printhms.o : printhms.cpp autogrid.h prHMSfixed.o : prHMSfixed.cpp autogrid.h printdate.o : printdate.cpp autogrid.h banner.o : banner.cpp autogrid.h gpfparser.o : gpfparser.cpp autogrid.h gpftoken.h parsetypes.o : parsetypes.cpp autogrid.h strindex.o : strindex.cpp autogrid.h convertmap.o : convertmap.cpp atom_parameter_manager.o : atom_parameter_manager.cpp parameters.h read_parameter_library.o : read_parameter_library.cpp default_parameters.h partokens.h ../autodock/autocomm.h parse_param_line.o : parse_param_line.cpp parse_param_line.h partokens.h distdepdiel.o : distdepdiel.cpp distdepdiel.h default_parameters.h : ../autodock/paramdat2h.csh ../autodock/AD4.1_bound.dat rm -f $@ ./paramdat2h.csh > tmp-paramdat mv -f tmp-paramdat $@ # # lcheck dependencies... # main.ln : main.cpp autogrid.h autoglobal.h $(LINT) $(LINTFLAGS) $? check_size.ln : check_size.cpp autogrid.h $(LINT) $(LINTFLAGS) $? setflags.ln : setflags.cpp autogrid.h $(LINT) $(LINTFLAGS) $? timesyshms.ln : timesyshms.cpp autogrid.h $(LINT) $(LINTFLAGS) $? timesys.ln : timesys.cpp autogrid.h $(LINT) $(LINTFLAGS) $? printhms.ln : printhms.cpp autogrid.h $(LINT) $(LINTFLAGS) $? prHMSfixed.ln : prHMSfixed.cpp autogrid.h $(LINT) $(LINTFLAGS) $? printdate.ln : printdate.cpp autogrid.h $(LINT) $(LINTFLAGS) $? banner.ln : banner.cpp autogrid.h $(LINT) $(LINTFLAGS) $? gpfparser.ln : gpfparser.cpp autogrid.h gpftoken.h $(LINT) $(LINTFLAGS) $? parsetypes.ln : parsetypes.cpp autogrid.h $(LINT) $(LINTFLAGS) $? strindex.ln : strindex.cpp autogrid.h $(LINT) $(LINTFLAGS) $? atom_parameter_manager.ln : atom_parameter_manager.cpp parameters.h $(LINT) $(LINTFLAGS) $? distdepdiel.ln : distdepdiel.cpp distdepdiel.h $(LINT) $(LINTFLAGS) $? # # Remove objects, lint files, cores, etc. # clean: /bin/rm -rf *.o *.s *.ln a.out core autogrid4 convertmap # # DEC Alpha # openalpha : /bin/cp -f obj.alpha/*.o . /bin/cp -f obj.alpha/*.ln . closealpha : /bin/mv -f *.o obj.alpha /bin/mv -f *.ln obj.alpha # # Convex # openc2 : /bin/cp -f obj.c2/*.o . /bin/cp -f obj.c2/*.ln . closec2 : /bin/mv -f *.o obj.c2 /bin/mv -f *.ln obj.c2 # # Hewlett-Packard Precision Architecture # openhppa : /bin/cp -f obj.hppa/*.o . /bin/cp -f obj.hppa/*.ln . closehppa : /bin/mv -f *.o obj.hppa /bin/mv -f *.ln obj.hppa # # Silicon Graphics # opensgi4D : /bin/cp -f obj.sgi4D/*.o . /bin/cp -f obj.sgi4D/*.ln . closesgi4D : /bin/mv -f *.o obj.sgi4D /bin/mv -f *.ln obj.sgi4D # # Sun # opensun4 : /bin/cp -f obj.sun4/*.o . /bin/cp -f obj.sun4/*.ln . closesun4 : /bin/mv -f *.o obj.sun4 /bin/mv -f *.ln obj.sun4 # # Architecture # openxxx : /bin/cp -f obj.xxx/*.o . /bin/cp -f obj.xxx/*.ln . closexxx : /bin/mv -f *.o obj.xxx /bin/mv -f *.ln obj.xxx src/autogrid/NEWS0000444000017400001520000001716711211054403012132 0ustar mpmglWhat's new? June 1, 2009 AutoDock 4.2 is faster than earlier versions, and it allows sidechains in the macromolecule to be flexible. As before, rigid docking is blindingly fast, and high-quality flexible docking can be done in around a minute. Up to 40,000 rigid dockings can be done in a day on one cpu. AutoDock 4.2 now has a free-energy scoring function that is based on a linear regression analysis, the AMBER force field, and an even larger set of diverse protein-ligand complexes with known inhibition constants than we used in AutoDock 3.0. The best model was cross-validated with a separate set of HIV-1 protease complexes, and confirmed that the standard error is around 2.5 kcal/mol. This is enough to discriminate between leads with milli-, micro- and nano-molar inhibition constants. You can read more about the new features in AutoDock 4.2 and how to use them in the AutoDock4.2 User Guide. http://autodock.scripps.edu/faqs-help/manual/autodock-4-2-user-guide/AutoDock4.2_UserGuide.pdf We have established several methods for users to get support for AutoDock, including the AutoDock List (ADL) and a new forum for AutoDock users. See these and more at http://autodock.scripps.edu New Features in AutoDock 4.0 (2007) Flexible Residues in the Macromolecule AutoDock 4 can now model sidechain flexibility in the macromolecule. We have added a new keyword to AutoDock 4, flexible_residues or flexres for short, that you must now use to specify the flexible residues PDBQT file, if you have sidechain motion in the receptor. Prior to this change, the assumption was that the input PDBQT file contained both the ligand atoms and the flexible residues atoms. Now, a file containing only ligand atoms must be supplied to the move command, while a second file containing the moving receptor atoms must be supplied to the flexres command. AutoDockTools (ADT) has been updated to support the setting up of flexible receptor sidechains, thanks to the introduction of the new "Flexible Residues" menu. ADT now computes the center of rotation of the ligand using only the ligand atoms. Previously, the center was computed using all the atoms in the input PDBQT file, which could cause the center to be far from the ligand atoms when receptor atoms were included in the ligand PDBQT file; when this was the case, AutoDock was unable to find a low energy docking. Unbound Ligand Calculation AutoDock 4 computes the unbound state of the ligand before docking as an extended conformation, and includes the difference in internal interaction energy between this unbound state and the final docked state, when estimating the free energy of binding. Previously, AutoDock assumed that the internal energy of the ligand was the same both before and after binding to the macromolecule. This is achieved using the compute_unbound_extended command, and this must be specified after the search parameters have been set, but before the actual dockings are done (i.e. before ga_run or simanneal or do_local_only, depending on the type of docking). Internal Energy Calculations AutoDock 4 uses a more reasonable distance for the non-bond cutoff in the internal energy calculations, which speeds up docking compared to AutoDock 3. The internal energy calculation now includes the desolvation energy term. Previously, AutoDock 3 only used the desolvation energy term in the intermolecular interaction energy. The internal energy calculation now uses the same distance-dependent dielectric function that is used in the intermolecular interaction energy calculation. Previously, AutoDock 3 only used the distance-dependent dielectric function in the intermolecular interaction energy. It is possible to include 1,4-interactions in AutoDock's energy calculation, and these contributions can be optionally weighted. This is done using the new include_1_4_interactions command in the DPF, and may be followed by a scaling factor. Desolvation Energy Calculations The desolvation term in AutoDock 4 now supports more atom types than the Stouten method implemented in AutoDock 3, which is particularly useful in It now includes the absolute magnitude of an atom's partial atomic charge to evaluate its contribution to the total desolvation free energy. Atom Types More atom types are supported by both AutoGrid 4 and AutoDock 4. Specifically, AutoDock 3 supported ligands with a maximum of 6 different atom types, now the limit is 22. File Formats & Atom Types Ligands and macromolecules are now stored in the same file format, namely "PDBQT". The "Q" in "PDBQT" stands for partial charge, and the "T" stands for atom type. Atom types are now one or two character strings, and are separate from the atom name, and are almost always the same as the element name. The exceptions are hydrogen bond donors and acceptors, and aromatic carbons. AutoDock 3 used only one character for atom types, and this was always the first character of the atom name, even when the first character might have been changed to a lower case letter (e.g. chlorine atom names had to be modified to have a "c" as their first character). AutoDock and AutoGrid version 3 used "PDBQ" format for the ligand, and "PDBQS" for the macromolecule. The "S" in "PDBQS" stands for atomic solvation parameter. In version 4, the solvation parameters are looked up using the atom type and the supplied parameter library file. A new command has been added to AutoDock 4, called parameter_file that expects the name of the AutoDock 4 parameter file. If this line is omitted, default parameter values are used instead. The grid parameter file (GPF) and docking parameter file (DPF) are now shorter and simpler, since the internal non-bond parameters are now stored in a separate file, the AutoDock 4 parameter file. This is called "AD4_parameters.dat" by default, but can be called anything. New Search Algorithms Coliny is the new search library from Bill Hart, Sandia National Laboratories. Max Chang, (who, like Bill Hart, is a student of UCSD's Rik Belew) has been trying out some of the new options in AutoDock, and contributed this tip. If you want to use any of the coliny optimisation libraries, you need to create file called SearchMethod.in in addition to your AutoDock DPF, that lists all the parameters you want to set for the particular search method, SearchMethod, you want to use--change the text SearchMethod accordingly. For instance, a simple real-value-optimizing Evolutionary Algorithm (EAreal) search would require a file called EAreal.in. To set the maximum number of energy evaluations to use before terminating the EAReal search, it would contain the line: max_neval 250000 By default, Coliny searches print a lot of debugging information (detailing the search process) to the standard output, so you may want to add the line: output_level none To use Coliny in AutoDock, you will also need to add the following line to your AutoDock 4 DPF, to specify which Coliny search method and how many docking runs to do: coliny EAreal 10 AutoDock 4 Genetic Algorithm (GA) and Lamarckian Genetic Algorithm (LGA) now support new crossover operators. Previously, AutoDock 3 only offered 2-point crossover. AutoDock 4 now offers the choice of 1-point crossover, 2-point crossover, uniform crossover and arithmetic crossover. Seeding Populations We have added the ability to "seed" a population when using the GA or LGA in AutoDock. This means we can specify the particular state variables for a member of the initial population using the tran0, quat0 and dihe0 commands in the DPF. This can bias a search, and if the state variables have come from a previous docking and are of a good docked conformation (i.e. low energy), then seeding can dramatically improve the search efficiency of the docking. src/autogrid/README0000444000017400001520000000451511210045474012313 0ustar mpmglAutoGrid README $Id: README,v 1.4 2009/05/29 20:53:16 rhuey Exp $ What is AutoDock? ================= AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. AutoDock actually consists of two main programs: AutoDock performs the docking of the ligand to a set of grids describing the target protein; AutoGrid pre-calculates these grids. In addition to using them for docking, the atomic affinity grids can be visualised. This can help, for example, to guide organic synthetic chemists design better binders. We have also developed a graphical user interface called AutoDockTools, or ADT for short, which amongst other things helps to set up which bonds will treated as rotatable in the ligand and to analyze dockings. AutoDock has applications in: X-ray crystallography; structure-based drug design; lead optimization; virtual screening (HTS); combinatorial library design; protein-protein docking; chemical mechanism studies. Installing AutoGrid =================== Make sure you checkout both "autodock" and "autogrid" at the same time and into the same directory. The compilation of "autogrid4" depends on files in the "../autodock" directory, specifically: ../autodock/autocomm.h ../autodock/paramdat2h.csh ../autodock/AD4.1_bound.dat By default, AutoDock 4.2 uses the AD4.1_bound.dat parameter file, so AD4.1_compact.dat and AD4.1_extended.dat would not be used, but if "../autodock/paramdat2h.csh" is changed to use either of these scoring functions, then either of these other two ".dat" files would become necessary: ../autodock/AD4.1_compact.dat ../autodock/AD4.1_extended.dat Bootstrapping Installation ========================== The CVS repository does not include the 'configure' file; this is used to create a Makefile that is platform-specific. To generate the `./configure' file, it is necessary to run 'autoreconf -i'. Once this file has been generated, read the INSTALL file in this directory for more information, this will explain how to use './configure' to create the necessary Makefile and how to use it to make the executables. Copying AutoDock ================ Please refer to the file "COPYING" in this directory for more information on copying AutoDock. src/autogrid/atom_parameter_manager.cpp0000444000017400001520000000322411201136616016624 0ustar mpmgl/* $Id: atom_parameter_manager.cpp,v 1.4 2009/05/08 23:17:34 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #define MAXKEY (256*256) #include #include #include "structs.h" // needed for ParameterEntry structure #include "atom_parameter_manager.h" typedef ParameterEntry PE; static PE *dictionary[MAXKEY]; static unsigned int hash(const char key[]) { switch (strlen(key)) { case 0: return 0; case 1: return (unsigned int)key[0]; default: return (unsigned int)key[0] + 256*(unsigned int)key[1]; } } void apm_enter(const char key[], PE value) { if (dictionary[hash(key)] == NULL) { dictionary[hash(key)] = (PE *) calloc(1, sizeof(PE)); } *(dictionary[hash(key)]) = value; // this replaces, as well as inserts return; } PE * apm_find(const char key[]) { return dictionary[hash(key)]; } src/autogrid/atom_parameter_manager.h0000444000017400001520000000212111201136616016264 0ustar mpmgl/* $Id: atom_parameter_manager.h,v 1.3 2009/05/08 23:17:34 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _APM_PROTOTYPES # define _APM_PROTOTYPES # include "structs.h" void apm_enter(const char key[], ParameterEntry value); ParameterEntry * apm_find(const char key[]); #endif src/autogrid/autogrid.h0000555000017400001520000001261211745634112013430 0ustar mpmgl/* $Id: autogrid.h,v 1.21 2012/04/24 23:33:30 mp Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include "autocomm.h" #include "gpftoken.h" /******************************************************************************/ /* Name: autogrid.h */ /* Function: Header file for Autogrid. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Authors: Garrett Matthew Morris, David S. Goodsell */ /* */ /* The Scripps Research Institute */ /* Department of Molecular Biology, MB5 */ /* 10666 North Torrey Pines Road */ /* La Jolla, CA 92037. */ /* */ /* e-mail: garrett@scripps.edu */ /* goodsell@scripps.edu */ /* */ /* Date: 02/06/95 6-FEB-1995 */ /*----------------------------------------------------------------------------*/ /* Inputs: None. */ /* Returns: Parameters, Macro substitutions, Prototyped functions. */ /* Globals: (see 'autoglobal.h') */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 04/01/93 GMM Created for use in makefile. */ /******************************************************************************/ #define MAX_DIST 16384 /* Maximum distance in 100ths of an Angstrom. */ /* = 163.84 Angstroms */ #define AG_MAX_ATOMS 32768 /* Maximum number of atoms in macromolecule. */ /* 32768 = 2^15 */ /* int 16-bit two's complement ranges 0-32767, 0 to (2^15 - 1) */ #define ORDERED 0 #define CYLINDRICAL 1 #define SPHERICAL 2 #define PRECISION 0.0001 /* fabs(Energies) less than this will be written as '0.' */ /*----------------------------------------------------------------------------*/ /* Macros, */ /*----------------------------------------------------------------------------*/ #define sq(a) ( (a) * (a) ) /* #define hypotenuse(x,y,z) ( sqrt( (x)*(x) + (y)*(y) + (z)*(z) ) ) */ #define sq_hyp(x,y,z) ( (x)*(x) + (y)*(y) + (z)*(z) ) // we do not want to have a redefinition of the following macro max,min (_WIN32) #ifdef min #undef min #endif #ifdef max #undef max #endif #define max(x,y) ( ((x) > (y)) ? (x) : (y) ) #define min(x,y) ( ((x) < (y)) ? (x) : (y) ) #define angstrom(i) ( ( (double) (i) ) * INV_A_DIV ) #define lookup(r) ( (int) ( (r) * A_DIV ) ) /*----------------------------------------------------------------------------*/ /* Prototypes, */ /*----------------------------------------------------------------------------*/ #include "prototypes.h" #define NUM_RECEPTOR_TYPES 20 /*??? IS THIS REASONABLE???*/ #define MAX_LEN_AUTOGRID_TYPE 7 /* added for port to BOINC 11/17/2004 */ FILE *ad_fopen(const char *path, const char *mode); /*----------------------------------------------------------------------------*/ /* transplants from main */ /*----------------------------------------------------------------------------*/ // print_error() is used with error_level where: // error_level = one of the following: // FATAL_ERROR causes printing "Unsuccessful Completion" and exit(EXIT_FAILURE) (POSIX) #define FATAL_ERROR (-2) #define AG_ERROR (-1) #define WARNING 0 #define INFORMATION 1 #define SUGGESTION 2 void print_error( FILE *fileptr, int error_level, char *message); /*----------------------------------------------------------------------------*/ /* EOF. */ /*----------------------------------------------------------------------------*/ src/autogrid/banner.cpp0000444000017400001520000001203311201140757013376 0ustar mpmgl/* $Id: banner.cpp,v 1.16 2009/05/08 23:36:15 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include "autogrid.h" extern FILE *logFile; void banner( char * version_num ) { /*----------------------------------------------------------------------------*/ /* Output banner... */ /*----------------------------------------------------------------------------*/ (void) fprintf(logFile,"\n _______________________________________________________\n"); (void) fprintf(logFile,"\n"); (void) fprintf(logFile,"__________//____________________________/////_________________/________\n"); (void) fprintf(logFile,"_________/__/____________/_____________/______________/_______/________\n"); (void) fprintf(logFile,"________/____/___________/_____________/______________________/________\n"); (void) fprintf(logFile,"________/____/__/_____/_/////___/////__/__////_/_///__/__////_/________\n"); (void) fprintf(logFile,"_______/______/_/_____/__/_____/_____/_/_____/_//___/_/_/____//________\n"); (void) fprintf(logFile,"_______////////_/_____/__/_____/_____/_/_____/_/______/_/_____/________\n"); (void) fprintf(logFile,"_______/______/_/____//__/___/_/_____/_/_____/_/______/_/____//________\n"); (void) fprintf(logFile,"_______/______/__////_/___///___/////___/////__/______/__////_/________\n"); (void) fprintf(logFile,"\n"); (void) fprintf(logFile," _______________________________________________________\n"); (void) fprintf(logFile,"\n"); (void) fprintf(logFile," ______\n"); (void) fprintf(logFile," / \\\n"); (void) fprintf(logFile," / \\\n"); (void) fprintf(logFile," / \\\n"); (void) fprintf(logFile," \\ /\\ /\n"); (void) fprintf(logFile," \\ / \\ /\n"); (void) fprintf(logFile," \\/ /\\ \\/\n"); (void) fprintf(logFile," / \\\n"); (void) fprintf(logFile," /____\\\n"); (void) fprintf(logFile,"\n"); (void) fprintf(logFile,"\n"); (void) fprintf(logFile," ______________________________________ \n"); (void) fprintf(logFile," | |\n"); (void) fprintf(logFile," | AutoGrid %-8s |\n", version_num ); (void) fprintf(logFile," | |\n"); (void) fprintf(logFile," | Garrett M. Morris, TSRI |\n"); (void) fprintf(logFile," | Ruth Huey, TSRI |\n"); (void) fprintf(logFile," | David S. Goodsell, TSRI |\n"); (void) fprintf(logFile," | Arthur J. Olson, TSRI |\n"); (void) fprintf(logFile," | |\n"); (void) fprintf(logFile," | (C) 1989-2009, TSRI |\n"); (void) fprintf(logFile," | The Scripps Research Institute |\n"); (void) fprintf(logFile," |______________________________________|\n"); (void) fprintf(logFile,"\n"); (void) fprintf(logFile," ______________________________________ \n"); (void) fprintf(logFile," | |\n"); (void) fprintf(logFile," | Calculation of van der Waals, H-Bond,|\n"); (void) fprintf(logFile," | Electrostatic Potential Energy, & |\n"); (void) fprintf(logFile," | Desolvation Free Energy Grid Maps |\n"); (void) fprintf(logFile," | for AutoDock |\n"); (void) fprintf(logFile," | For help, email %-19s |\n", PACKAGE_BUGREPORT); (void) fprintf(logFile," |______________________________________|\n"); (void) fprintf(logFile,"\n"); (void) fprintf(logFile,"\n"); (void) fprintf(logFile,"\n"); (void) fprintf(logFile,"\n"); } /*----------------------------------------------------------------------------*/ /* EOF. */ /*----------------------------------------------------------------------------*/ src/autogrid/calc_vina_potential.cpp0000666000017400001520000003355111630214200016134 0ustar mpmgl/* $ID$ Copyright (C) 2011 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include #include "autogrid.h" #include "atom_parameter_manager.h" #include "calc_vina_potential.h" int calc_vina_potential( const int num_ligand_types, const char ligand_types[][3], const int num_receptor_types, const char receptor_types[][3], /* not const */ EnergyTables *const p_et) { // loop up to a maximum distance of (NEINT * INV_A_DIV), // usually 2048 * 0.01, or 20.48 Angstroms //int debug=1; //from autodock_vina_1_1_1/src/main.cpp,line 394 float wt_gauss1 = -0.035579; //vina:everything.cpp line321 float wt_gauss2 = -0.005156; //vina:everything.cpp line343 float wt_repulsion = 0.840245; float wt_hydrogen = -0.587439; float wt_hydrophobic = -0.035069; //C_H,F_H,Cl_H,Br_H,I_H // xs_vdw_radii from atom_constants.h now in read_parameter_library.cc //float C_H = 1.9;//C_P //float N_P = 1.8;//N_D,N_A,N_DA //float O_P = 1.7;//O_D,O_A,O_DA //float S_P = 2.0; //float P_P = 2.1; //float F_H = 1.5; //float Cl_H = 1.8; //float Br_H = 2.0; //float I_H = 2.2; //float Met_D = 1.2; //metal_donor:Mg,Mn,Zn,Ca,Fe,Cl,Br //float Met_non_ad = 1.75;//metal_non_ad:Cu,Fe,Na,K,Hg,Co,U,Cd,Ni double rddist; double delta_e = 0.0; //variables added Aug10 2011 int ia, i, indx_r; double r, Rij, map_Rij; // ia_dist // interatom_distance |.................| // interatom_distance - xs_radius(t1) -xs_radius(t2) .--|........|-----. // at1 at2 //vina distance from current gridpt to atom ia: xs_rad1 rddist xs_rad2 //0. process receptor to setup type[ia], coords[ia], xs_rad[ia] //1. setup map types //2. setup the energy_lookup tables //3. loop over all the maps //4. loop over all pts in current map_ia //5. loop over all the receptor atoms adding to this pt // rdist: interatom_distance from atom coords to current grid pt // rddist based on types: ia_dist - (xs_rad1 + xs_rad2) // terms: // e_attractive: // delta_e = rgauss1*exp(-((rddist)/0.5)**2) + rgauss2*exp(-((rddist-3.)/2.)**2); // energy_lookup[i][indx_r][ia] += delta_e // e_repulsive: // if (rddist<0.0){ // delta_e = rrepulsive*(rddist**2); // energy_lookup[i][indx_r][ia] += delta_e; // }; // e_hbond: // (1)set ihb from types; it is set to 1 if pair of types is suitable for hbond int. // ihb = 0; // if (ihb>0){ // if (rddist<0.7) // delta_e = 1*weight_hydrogen; // energy_lookup[i][indx_r][ia] += delta_e; // if ((-0.7lig_index = %d", ia ); (void) printf ( "DEBUG: lig_parm->lig_index = %d\n", ia ); } for (i = 0; i < num_receptor_types; i++) { /*for each receptor_type*/ //xA = gridmap[ia].xA[i]; //xB = gridmap[ia].xB[i]; //Rij = gridmap[ia].nbp_r[i]; //epsij = gridmap[ia].nbp_eps[i]; //ParameterEntry * rec_parm = apm_find(receptor_types[i]); rec_parm = apm_find(receptor_types[i]); //@@ if (strcmp(receptor_types[i],"H")==0) { hydrogen=i; }; if (strcmp(receptor_types[i],"C")==0) { carbon=i; }; if (strcmp(receptor_types[i],"A")==0) { arom_carbon=i; }; if (strcmp(receptor_types[i],"O")==0) { oxygen=i; }; if (strcmp(receptor_types[i],"N")==0) { nitrogen=i; }; if (strcmp(receptor_types[i],"F")==0) { fluorine=i; }; if (strcmp(receptor_types[i],"Cl")==0) { chlorine=i; }; if (strcmp(receptor_types[i],"Br")==0) { bromine=i; }; if (strcmp(receptor_types[i],"I")==0) { iodine=i; }; // get xs_radius for this probe type from parameter_library Rij = lig_parm->xs_radius; //see read_parameter_library lig_hbond = lig_parm->hbond; map_Rij = rec_parm->xs_radius; //see read_parameter_library rec_hbond = rec_parm->hbond; //@@TODO@@: add SER-OG,THR-OG, TYR_OH: X(1.2) Cl_H(1.8),Br_H(2.0),I_H(2.2),Met_D(1.2) /* loop over distance index, indx_r, from 0 to MAX_DIST */ /* GPF_MAP */ #ifdef DEBUG printf("%d-%d-building Rij=%6.3lf, map_Rij=%10.8f for %s %s\n",ia,i, Rij, map_Rij, receptor_types[i], ligand_types[ia]); #endif //(void) fprintf( logFile, "Calculating vina energies for %s-%s interactions (%d, %d).\n", gridmap[ia].type, receptor_types[i], ia, i ); for (indx_r = 1; indx_r < MAX_DIST; indx_r++) { r = angstrom(indx_r); // compute rddist: map_Rij rddist Rij // interatom_distance - xs_radius(t1) -xs_radius(t2) .--|........|-----. rddist = r - (map_Rij + Rij); //use rddist for computing the vina component energies //@@TODO@@: replace with functions from vina.. // NB: everything.cpp line 321: offset=0.0;width=0.5;cutoff=8 //attraction: //8/2011: attraction from vina: everything.cpp lines 26-28 //inline fl gaussian(fl x, fl width) { // return std::exp(-sqr(x/width)); //} //8/2011: optimal_distance from vina: everything.cpp lines 94-96 //inline fl optimal_distance(sz xs_t1, sz xs_t2) { // return xs_radius(xs_t1) + xs_radius(xs_t2); //} //8/2011: vina: everything.cpp lines 98~107 //struct gauss : public usable { // fl offset; // added to optimal distance // fl width; // gauss(fl offset_, fl width_, fl cutoff_) : usable(cutoff_), offset(offset_), width(width_) { // name = std::string("gauss(o=") + to_string(offset) + ", w=" + to_string(width) + ", c=" + to_string(cutoff) + ")"; // } // fl eval(sz t1, sz t2, fl r) const { // return gaussian(r - (optimal_distance(t1, t2) + offset), width); // } //}; // first gauss: wt=-0.035579, offset=0., width=0.5 // second gauss: wt=-0.005156, offset=3., width=2.0 delta_e = wt_gauss1 * exp(-pow(((rddist)/0.5),2)) + wt_gauss2 * exp(-pow(((rddist-3.)/2.),2)); //at distance 'indx_r': interaction of receptor atomtype 'ia' - ligand atomtype 'i' //@@// 1: energy_lookup[i][indx_r][ia] += delta_e; //8/2011: repulsion from vina: everything.cpp l 109-120 //struct repulsion : public usable { // fl offset; // added to vdw // repulsion(fl offset_, fl cutoff_) : usable(cutoff_), offset(offset_) { // name = std::string("repulsion(o=") + to_string(offset) + ")"; // } // fl eval(sz t1, sz t2, fl r) const { // fl d = r - (optimal_distance(t1, t2) + offset); // if(d > 0) // return 0; // return d*d; // } //} if (rddist<0){ delta_e = wt_repulsion*pow(rddist,2); p_et->e_vdW_Hb[i][indx_r][ia] += delta_e; //energy_lookup[i][indx_r][ia] += delta_e; } //hbond //add(1, new non_dir_h_bond(-0.7, 0, cutoff)); // good, bad, cutoff // WEIGHT: -0.587439 // good_ = -0.7 // bad_ = 0.0 // cutoff = 8 // wt_hydrogen = -0.587439 //struct non_dir_h_bond : public usable { // fl good; // fl bad; // non_dir_h_bond(fl good_, fl bad_, fl cutoff_) : usable(cutoff_), good(good_), bad(bad_) { // name = std::string("non_dir_h_bond(g=") + to_string(good) + ", b=" + to_string(bad) + ")"; // } // fl eval(sz t1, sz t2, fl r) const { // if(xs_h_bond_possible(t1, t2)) // return slope_step(bad, good, r - optimal_distance(t1, t2)); // return 0; // } //}; if ((rec_hbond>2&& (lig_hbond==1||lig_hbond==2))||((rec_hbond==1||rec_hbond==2)&&lig_hbond>2)){ //check that types ia-i hbond #ifdef DEBUG printf(" processing gridmap= %d-hbonder i= %d\n",ia, i); #endif if (rddist<=0.7) { //what about EXACTLY 0.7? delta_e = 1*wt_hydrogen; p_et->e_vdW_Hb[i][indx_r][ia] += delta_e; //energy_lookup[i][indx_r][ia] += delta_e; } if ((-0.7e_vdW_Hb[i][indx_r][ia] += delta_e; //energy_lookup[i][indx_r][ia] -= delta_e; } } // hydrophobic: check using index 'i' compared with 'carbon', //8/2011: hydrophobic from vina: everything.cpp l 134-145 //struct hydrophobic : public usable { //fl good; //fl bad; //hydrophobic(fl good_, fl bad_, fl cutoff_) : usable(cutoff_), good(good_), bad(bad_) { // name = "hydrophobic(g=" + to_string(good) + ", b=" + to_string(bad) + ", c=" + to_string(cutoff) + ")"; //} //fl eval(sz t1, sz t2, fl r) const { // if(xs_is_hydrophobic(t1) && xs_is_hydrophobic(t2)) // return slope_step(bad, good, r - optimal_distance(t1, t2)); // else return 0; //} //}; // add(1, new hydrophobic(0.5, 1.5, cutoff)); // good, bad, cutoff // WEIGHT: -0.035069 // carbon/aromatic_carbon to non-hbonder //@@TODO: add support for these other hydrophobic interactions: //if (((i==carbon)||(i==arom_carbon)||(i==fluorine)||(i==chlorine)||(i==bromine)||(i==iodine)) //&& ((ia==carbon)||(ia==arom_carbon)||(ia==fluorine)||(ia==chlorine)||(ia==bromine)||(ia==iodine))) //wt_hydrophobic=-0.035069 if (((i==carbon)||(i==arom_carbon)) && ((ia==carbon)||(ia==arom_carbon))) { delta_e = 0.; if (rddist<0.5) { delta_e = 1*wt_hydrophobic; } else if (rddist<1.5){ delta_e = (0.5-rddist)*wt_hydrophobic; } p_et->e_vdW_Hb[i][indx_r][ia] += delta_e; //energy_lookup[i][indx_r][ia] += delta_e; } //i + ia both some type of carbon } /*for each distance indx_r up to MAX_DIST*/ } /*for each receptor_type*/ #ifdef DEBUG printf("END USE_VINA_POTENTIAL\n"); #endif } /* for each ligand type */ printf("returning from USE_VINA_POTENTIAL\n"); printf("last value=%f\n", p_et->e_vdW_Hb[i][indx_r][ia]); printf("last delta_e value=%f, rddist=%f, i=%d, indx_r=%d, ia=%d\n", delta_e, rddist,i,indx_r, ia); return 1; //add(1, new num_tors_div()); // WEIGHT: 1.923 -- FIXME too close to limit? } /* END calc_vinapotential*/ src/autogrid/calc_vina_potential.h0000666000017400001520000000240111630214211015571 0ustar mpmgl/* $Id: calc_vina_potential.h,v 1.1 2011/09/02 17:55:21 rhuey Exp $ AutoGrid Copyright (C) 2011 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _CALCVINAPOTENTIAL #define _CALCVINAPOTENTIAL #include "structs.h" int calc_vina_potential( const int num_ligand_types, const char ligand_types[][3], const int num_receptor_types, const char receptor_types[][3], EnergyTables *const p_et); #endif src/autogrid/check_size.cpp0000444000017400001520000001002411745634112014244 0ustar mpmgl/* $Id: check_size.cpp,v 1.13 2012/04/24 23:33:30 mp Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include #include #include "autogrid.h" // for print_error extern char *programname; extern FILE *logFile; /*----------------------------------------------------------------------------*/ int check_size(int nelements, char axischar) /*----------------------------------------------------------------------------*/ /******************************************************************************/ /* Name: check_size */ /* Function: Checks that number of grid elements is valid. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 13/07/92 */ /*----------------------------------------------------------------------------*/ /* Inputs: nelements, axischar */ /* Returns: nelements */ /* Globals: MAX_GRID_PTS */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 04/01/93 GMM Created for use in makefile. */ /******************************************************************************/ { int oldnelements; char msg[1000]; if (nelements < 0) { fprintf(stderr, "\n%s: Error! Negative number of %c-grid elements! Aborting.\n\n", programname, axischar); sprintf(msg, "\n%s: Error! Negative number of %c-grid elements! Aborting.\n\n", programname, axischar); print_error( logFile, FATAL_ERROR, msg ); // exits } if (nelements == 0) { fprintf(stderr, "\n%s: Error!! 0 %c-grid elements!\n\n", programname, axischar); sprintf(msg, "\n%s: Error!! 0 %c-grid elements!\n\n", programname, axischar); print_error( logFile, FATAL_ERROR, msg ); // exits } if (nelements>MAX_GRID_PTS) { fprintf(stderr, "\n%s: Error! Maximum number of %c-grid elements allowed is %d.\n", programname, axischar, MAX_GRID_PTS); sprintf(msg, "\n%s: Error! Maximum number of %c-grid elements allowed is %d.\n", programname, axischar, MAX_GRID_PTS); print_error( logFile, FATAL_ERROR, msg); // exits } oldnelements = nelements; nelements = (int) ((nelements/2) * 2); // N.B.: integer divide truncates remainder. if (oldnelements != nelements) fprintf(logFile, "%s: Number of grid elements must be even; %c-elements changed to: %d\n", programname, axischar, nelements); return nelements; } /*----------------------------------------------------------------------------*/ /* EOF. */ /*----------------------------------------------------------------------------*/ src/autogrid/configure-universalDarwin0000777000017400001520000000346412044572434016534 0ustar mpmgl#! /bin/bash # $Id: configure-universalDarwin,v 1.2 2012/11/01 22:18:04 rhuey Exp $ # run configure (or ../configure) for universalDarwinNN # NN=8 Mac OS X 10.4 Tiger # NN=9 Mac OS X 10.5 Leopard # NN=10 Mac OS X 10.6 Snow Leopard # NN=11 Mac OS X 10.7 Lion # NN=12 OS X 10.8 Mountain Lion osrev=$(uname -r) # example 9.8.0 is Darwin 9.8 or Mac OS 10.9.8 ver=${osrev%%.*} # example 9 is Darwin 9 if [ -x configure ]; then config=configure elif [ -x ../configure ]; then config=../configure else echo $0 cannot find configure script exit 1 fi # note that 10,11,12,... are Intel only case $ver in *8) # Tiger (Intel/PPC; only 32-bit is supported here) archlist="-arch i386 -arch ppc" sdkver=4u ;; *9) # Leopard (Intel/PPC; 32/64-bit) archlist="-arch i386 -arch x86_64 -arch ppc -arch ppc64" sdkver=5 ;; *10) # Snow Leopard (Intel 32/64-bit) archlist="-arch i386 -arch x86_64" sdkver=6 ;; *11) # Lion (Intel 32/64-bit) archlist="-arch i386 -arch x86_64" sdkver=7 sdkver=0 # hack for TSRI since our only 10.7 machine has no SDK dir ;; *12) # Mountain Lion (Intel 32/64-bit) archlist="-arch i386 -arch x86_64" sdkver=0 # hack for TSRI since our only 10.8 machine has no SDK dir ;; *) echo $0 unrecogized Darwin version $ver \( osrev = $osrev \) exit 1 ;; esac configopts="--disable-dependency-tracking" if [ $sdkver != 0 ]; then rootdir=/Developer/SDKs/MacOSX10.$sdkver.sdk isysroot="-isysroot $rootdir" else rootdir=/usr isysroot="" fi if [ ! -d $rootdir ]; then echo Cannot find developer tool directory $rootdir echo "Please download \"Developer Tools\" from apple.com." exit 1 fi echo running env CXXFLAGS="-O3 $isysroot $archlist" \ LDFLAGS="$archlist" \ $config $configopts env CXXFLAGS="-O3 $isysroot $archlist" \ LDFLAGS="$archlist" \ $config $configopts src/autogrid/configure.ac0000444000017400001520000000260012045027151013711 0ustar mpmgl# -*- Autoconf -*- # Process this file with autoconf to produce a configure script. AC_PREREQ(2.61) # 4.2.5 November 2 2012 AC_INIT([autogrid], [4.2.5], [autodock@scripps.edu]) AC_CONFIG_SRCDIR([atom_parameter_manager.cpp]) #AC_CONFIG_HEADER([config.h]) AM_INIT_AUTOMAKE() # Checks for programs. AC_PROG_CXX AC_CANONICAL_HOST # Checks for libraries. AC_CHECK_LIB([m], [sqrt]) # Checks for header files. AC_HEADER_STDC #AC_CHECK_HEADERS([limits.h stddef.h stdlib.h string.h sys/param.h sys/time.h unistd.h]) # Checks for typedefs, structures, and compiler characteristics. AC_HEADER_STDBOOL AC_C_CONST AC_STRUCT_TM # Checks for library functions. AC_FUNC_MALLOC #AC_CHECK_FUNCS([gethostname pow round sqrt strncasecmp]) AC_CHECK_FUNCS([gethostname getpid GetProcessId fchmod setlinebuf sysconf times getrusage pow sqrt strncasecmp]) case $host_os in *cygwin* ) CYGWIN=yes;; * ) CYGWIN=no;; esac AM_CONDITIONAL([WANT_BIGSTACK], [test "$CYGWIN" = yes]) # AC_CONFIG_LINKS(parse_param_line.cpp:../autodock/parse_param_line.cc) # AC_CONFIG_LINKS(read_parameter_library.cpp:../autodock/read_parameter_library.cc) # AC_CONFIG_LINKS(stop.cpp:../autodock/stop.cc) # See "automake" manual, version 1.10, section 10.5 (Python) #AM_PATH_PYTHON([2.1],, [:]) #AM_CONDITIONAL([HAVE_PYTHON], [test "$PYTHON" != :]) AC_CONFIG_FILES([Makefile]) AC_OUTPUT src/autogrid/convertmap.cpp0000444000017400001520000000147310616445016014322 0ustar mpmgl#include char shorten_num(double); main(int argc, char *argv[]) { double numin; FILE *infile, *outfile; int ix; char buffer[80]; infile = fopen(argv[1], "r"); outfile = fopen(argv[2], "w"); for(ix = 1; ix <= 6; ix++) { fgets(buffer, 81, infile); fputs(buffer, outfile); } while(fscanf(infile, "%lf", &numin) != EOF) { fprintf(outfile, "%c\n", shorten_num(numin)); } fclose(infile); fclose(outfile); return 0; } char shorten_num(double num) { /**** MANIPULATION CODE ****/ char numout; if (num == 0.){ numout = 0; } else if ((-12.8 < num) && (num < 0.)) { numout = num * 10.; } else if ((0. < num) && (num < 1280.)) { numout = num / 10.; } else if (num >= 1280.) numout = 127; else numout = -128; return numout; } src/autogrid/copyfilesfromAD0000777000017400001520000000174012044572341014456 0ustar mpmgl#! /bin/sh # # copyfilesfromAD # # remove local AutoGrid versions of key source files shared with AutoDock, # replacing them with copies from ../autodock # # option -b : is being run from build dir rather src dir # option -r : removes these files, does not copy # # $Id: copyfilesfromAD,v 1.3 2012/11/01 22:17:05 rhuey Exp $ # # M Pique prefix=".." # where 'autodock' dir is from src dir if [ test$1 = test-b ]; then prefix="../.." # where 'autodock' dir is from build dir fi copy=y if [ test$1 = test-r ]; then copy=n fi DO="ln -s" DO="cp -p" # .cpp and .h if present in ../autodock for c in \ mingw_getrusage \ mingw_sysconf \ mingw_sys_times \ parse_param_line \ printhms \ printdate \ read_parameter_library \ stop \ timesys \ timesyshms \ ; do rm -f $c.cpp $c.h test $copy = y && test -r ${prefix}/autodock/$c.cc && $DO ${prefix}/autodock/$c.cc $c.cpp test $copy = y && test -r ${prefix}/autodock/$c.h && $DO ${prefix}/autodock/$c.h $c.h done src/autogrid/distdepdiel.cpp0000444000017400001520000000321011201136616014417 0ustar mpmgl/* $Id: distdepdiel.cpp,v 1.3 2009/05/08 23:17:34 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include "distdepdiel.h" double calc_ddd_Mehler_Solmajer( double distance, double approx_zero ) { /*____________________________________________________________________________ * Distance-dependent dielectric ewds: Mehler and Solmajer, Prot Eng 4, 903-910. *____________________________________________________________________________*/ double epsilon = 1.0L; double lambda = 0.003627L; double epsilon0 = 78.4L; double A = -8.5525L; double B; B = epsilon0 - A; double rk= 7.7839L; double lambda_B; lambda_B = -lambda * B; epsilon = A + B / (1.0L + rk*exp(lambda_B * distance)); if (epsilon < approx_zero) { epsilon = 1.0L; } return epsilon; } /* EOF */ src/autogrid/distdepdiel.h0000444000017400001520000000201011201136616014061 0ustar mpmgl/* $Id: distdepdiel.h,v 1.3 2009/05/08 23:17:34 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _DISTDEPDIEL #define _DISTDEPDIEL double calc_ddd_Mehler_Solmajer( double distance, double aprrox_zero ); #endif src/autogrid/gpfparser.cpp0000444000017400001520000001065711457654022014144 0ustar mpmgl/* $Id: gpfparser.cpp,v 1.11 2010/10/20 20:58:58 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include #include #include "gpftoken.h" #include "autogrid.h" #include "constants.h" int gpfparser( char line[LINE_LEN] ) /******************************************************************************/ /* Name: gpfparser */ /* Function: Parse the AutoGrid parameter file line */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 02/01/95 (1-feb-1995) */ /*----------------------------------------------------------------------------*/ /* Inputs: line */ /* Returns: integer token describing the keyword found. */ /* Globals: none. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 02/01/95 GMM Entered code. */ /******************************************************************************/ { int l, i, token = -1 ; /* return -1 if nothing is recognized. */ char c[LINE_LEN]; l = (int)strindex(line, " "); if (l == -1) { l = (int)strindex(line, "\t"); if (l == -1) { l = (int)strlen(line); } } for(i=0; i= num_points1; if this is a power of 2, it should be faster double hi[3]; // maximum coordinates, in Angstroms double lo[3]; // minimum coordinates, in Angstroms double center[3]; // central coordinates, in Angstroms char FN_receptor[MAX_CHARS]; // filename of the receptor used to calculate the grids char atom_type_name[MAX_MAPS][3]; // array of atom type names, corresponding to the grids int num_atom_types; // number of atom types int num_all_maps; // number of all maps, = num_atom_types + 2 int num_alloc_maps; // allocated number of maps, >= num_all_maps } GridMapSetInfo; /* * Macros for accessing dynamically-allocated multidimensional arrays. * * Thanks to Mike Pique for his helpful discussions of the Dot source code! */ // we need space for all the atom maps (info->num_atom_types), // plus the electrostatic potential and the desolvation map #define GridMapSetSize(gp) (((gp)->num_alloc[Z]) * ((gp)->num_alloc[Y]) * ((gp)->num_alloc[X]) * ((gp)->num_alloc_maps)) #define NewGridMapSet(gp) (double *) malloc( sizeof(double) * GridMapSetSize(gp) ) /* * GridIndex(gp,m,x,y,z) * * Convert from a grid map index, m, and spatial x, y, z- indices * to the corresponding index into the multidimensional array, * where m is the fastest-varying index, as in [z][y][x][m]. * * gp is a pointer to a GridMapSetInfo structure, typically "info" * m is the map index (the atom affinity, electrostatic potential or desolvation map) * x is the index in the X-dimension * y is the index in the Y-dimension * z is the index in the Z-dimension * * Note also: this macro could also be used for a 3D grid of vectors, where each vector is of length (gp)->num_all_maps, */ #define GridIndex(gp,m,x,y,z) (((gp)->num_alloc_maps)*(((gp)->num_alloc[X])*(((gp)->num_alloc[Y])*(z) + (y)) + (x)) + (m)) #endif src/autogrid/gridmap.h0000666000017400001520000000454611640653043013245 0ustar mpmgl/* $Id: gridmap.h,v 1.1 2011/09/28 17:15:15 rhuey Exp $ AutoGrid Copyright (C) 2011 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef INITGRIDMAP #define INITGRIDMAP #include "typedefs.h" #include "structs.h" #include "autogrid.h" // for NUM_RECEPTOR_TYPES typedef struct mapObject { int atom_type; /*corresponds to receptor numbers????*/ int map_index; int is_covalent; int is_hbonder; FILE *map_fileptr; char map_filename[MAX_CHARS]; char type[3]; /*eg HD or OA or NA or N*/ double constant; /*this will become obsolete*/ double energy_max; double energy_min; double energy; double vol_probe; double solpar_probe; /*new 6/28*/ double Rij; double epsij; hbond_type hbond; /*hbonding character: */ double Rij_hb; double epsij_hb; /*per receptor type parameters, ordered as in receptor_types*/ double nbp_r[NUM_RECEPTOR_TYPES]; /*radius of energy-well minimum*/ double nbp_eps[NUM_RECEPTOR_TYPES];/*depth of energy-well minimum*/ int xA[NUM_RECEPTOR_TYPES]; /*generally 12*/ int xB[NUM_RECEPTOR_TYPES]; /*6 for non-hbonders 10 for h-bonders*/ int hbonder[NUM_RECEPTOR_TYPES]; } MapObject; MapObject * init_gridmap( const int num_ligand_types, const char ligand_types[][3], const int num_receptor_types, const char receptor_types[][3], const int num_maps, const int num_grid_points_per_map, FILE * logFile ); #endif src/autogrid/init_gridmap.cpp0000666000017400001520000002337611745634113014630 0ustar mpmgl/* $Id: init_gridmap.cpp,v 1.2 2012/04/24 23:33:31 mp Exp $ AutoGrid Copyright (C) 2011 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include #include "typedefs.h" #include "structs.h" #include "gridmap.h" MapObject * init_gridmap( const int num_ligand_types, const char ligand_types[][3], const int num_receptor_types, const char receptor_types[][3], const int num_maps, const int num_grid_points_per_map, FILE * logFile ) { MapObject * gridmap; /* num_maps is the number of maps to be created: * the number of ligand atom types, plus 1 for the electrostatic map, if any * AutoDock can only read in MAX_MAPS maps, which must include * the ligand atom maps and electrostatic map */ /* Check to see if there is enough memory to store these map objects */ gridmap = (MapObject *)malloc(sizeof(MapObject) * num_maps); if ( gridmap == NULL ) { // exits if FATAL_ERROR return code print_error( logFile, FATAL_ERROR, "Could not allocate memory to create the MapObject \"gridmap\".\n" ); } // Initialize the gridmap MapObject for (int i=0; i 0) { Real *dummy_map; dummy_map = (Real *)malloc(sizeof(Real) * (num_maps * num_grid_points_per_map)); if (!dummy_map) { /* Too many maps requested */ char message[1000]; (void) sprintf( message, "There may not be enough memory to store these grid maps in AutoDock; \ntry reducing the number of ligand atom types (you have %d including electrostatics) \nor reducing the size of the grid maps; \n or try running AutoDock on a machine with more RAM than this one.\n", num_maps); print_error( logFile, WARNING, message ); } else { /* free up this memory right away; we were just testing to * see if we had enough when we try to run AutoDock */ free(dummy_map); } } else { print_error( logFile, FATAL_ERROR, "You need to set the number of grid points using \"npts\" before setting the ligand atom types, using \"ligand_types\".\n" ); } /* ZZZZZZZZZZZZZZZZZ*/ if (!gridmap) { char message[1000]; (void) sprintf( message, "Too many ligand atom types; there is not enough memory to create these maps. Try using fewer atom types than %d.\n", num_ligand_types); print_error( logFile, FATAL_ERROR, message); } for (int i = 0; i < num_ligand_types; i++) { ParameterEntry * found_parm; gridmap[i].is_covalent = FALSE; gridmap[i].is_hbonder = FALSE; gridmap[i].map_index = i; strcpy(gridmap[i].type, ligand_types[i]); /*eg HD or OA or NA or N*/ found_parm = apm_find(ligand_types[i]); if (strcmp(ligand_types[i],"Z")==0){ fprintf(logFile, "Found covalent map atomtype\n"); gridmap[i].is_covalent = TRUE;} gridmap[i].atom_type = found_parm->map_index; gridmap[i].solpar_probe = found_parm->solpar; gridmap[i].vol_probe = found_parm->vol; gridmap[i].Rij = found_parm->Rij; gridmap[i].epsij = found_parm->epsij; gridmap[i].hbond = found_parm->hbond; gridmap[i].Rij_hb = found_parm->Rij_hb; gridmap[i].epsij_hb = found_parm->epsij_hb; if (gridmap[i].hbond>0){ //enum: NON,DS,D1,AS,A1,A2 gridmap[i].is_hbonder=TRUE;} #ifdef DEBUG (void) fprintf(logFile, " setting ij parms for map %d \n",i); (void) fprintf(logFile, "for gridmap[%d], type->%s,Rij->%6.4f, epsij->%6.4f, hbond->%d\n",i,found_parm->autogrid_type, gridmap[i].Rij, gridmap[i].epsij,gridmap[i].hbond); #endif for (int j=0; jRij)/2.; gridmap[i].nbp_eps[j] = sqrt(gridmap[i].epsij * found_parm->epsij); /*apply the vdW forcefield parameter/weight here */ // This was removed because "setup_p_l" does this for us... gridmap[i].nbp_eps[j] *= FE_coeff_vdW; gridmap[i].xA[j] = 12; /*setup hbond dependent stuff*/ gridmap[i].xB[j] = 6; gridmap[i].hbonder[j] = 0; if ((int)(gridmap[i].hbond)>2 && ((int)found_parm->hbond==1||(int)found_parm->hbond==2)){ /*AS,A1,A2 map vs DS,D1 probe*/ gridmap[i].xB[j] = 10; gridmap[i].hbonder[j] = 1; //gridmap[i].is_hbonder = TRUE; /*Rij and epsij for this hb interaction in * parm_data.dat file as Rii and epsii for heavy atom * hb factors*/ gridmap[i].nbp_r[j] = gridmap[i].Rij_hb; gridmap[i].nbp_eps[j] = gridmap[i].epsij_hb; /*apply the hbond forcefield parameter/weight here */ // This was removed because "setup_p_l" does this for us... gridmap[i].nbp_eps[j] *= FE_coeff_hbond; #ifdef DEBUG (void) fprintf(logFile, "set %d-%d hb eps to %6.4f*%6.4f=%6.4f\n",i,j,gridmap[i].epsij_hb,found_parm->epsij_hb, gridmap[i].nbp_eps[j]); #endif } else if (((int)gridmap[i].hbond==1||(int)gridmap[i].hbond==2) && ((int)found_parm->hbond>2)) { /*DS,D1 map vs AS,A1,A2 probe*/ gridmap[i].xB[j] = 10; gridmap[i].hbonder[j] = 1; gridmap[i].is_hbonder = TRUE; /*Rij and epsij for this hb interaction in * parm_data.dat file as Rii and epsii for heavy atom * hb factors*/ gridmap[i].nbp_r[j] = found_parm->Rij_hb; gridmap[i].nbp_eps[j] = found_parm->epsij_hb; /*apply the hbond forcefield parameter/weight here */ // This was removed because "setup_p_l" does this for us... gridmap[i].nbp_eps[j] *= FE_coeff_hbond; #ifdef DEBUG (void) fprintf(logFile, "2: set %d-%d hb eps to %6.4f*%6.4f=%6.4f\n",i,j,gridmap[i].epsij_hb,found_parm->epsij_hb, gridmap[i].nbp_eps[j]); #endif } #ifdef DEBUG (void) fprintf(logFile, "vs receptor_type[%d]:type->%s, hbond->%d ",j,found_parm->autogrid_type, (int)found_parm->hbond); (void) fprintf(logFile, "nbp_r->%6.4f, nbp_eps->%6.4f,xB=%d,hbonder=%d\n",gridmap[i].nbp_r[j], gridmap[i].nbp_eps[j],gridmap[i].xB[j], gridmap[i].hbonder[j]); #endif }; /*initialize energy parms for each possible receptor type*/ } /*for each map*/ (void) fprintf( logFile, "\nAtom type names for ligand atom types 1-%d used for ligand-atom affinity grid maps:\n\n", num_ligand_types); for (int i = 0; i < num_ligand_types; i++) { (void) fprintf( logFile, "\t\t\tAtom type number %d corresponds to atom type name \"%s\".\n", gridmap[i].map_index, gridmap[i].type); if (gridmap[i].is_covalent == TRUE) { (void) fprintf( logFile, "\nAtom type number %d will be used to calculate a covalent affinity grid map\n\n", i + 1); } } return gridmap; } src/autogrid/main.cpp0000444000017400001520000037055612042063717013102 0ustar mpmgl/* $Id: main.cpp,v 1.100 2012/10/24 22:12:31 mp Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include /* long sysconf(int name) */ #include #include /* tolower */ #ifdef NOTNEEDED #ifdef _WIN32 #include #include "util.h" #endif #endif #include #include #include #include #include #include #include #ifndef HAVE_SYSCONF #include "mingw_sysconf.h" // for sysconf(_SC_CLK_TCK) and possibly gethostname #endif #include #include #include /* the BOINC API header file */ #ifdef BOINC #include "diagnostics.h" #include "boinc_api.h" #include "filesys.h" // boinc_fopen(), etc... */ #endif #include "autogrid.h" #include "autoglobal.h" #include "autocomm.h" #include "distdepdiel.h" #include "read_parameter_library.h" #include "timesys.h" #include "timesyshms.h" extern float idct; // round() is a C99 function and not universally available // Required to round %.3f consistently on different platforms #ifdef HAVE_ROUND #define round3dp(x) ((round((x)*1000.0L))/1000.0L) #else #define round3dp(x) (( floor((x)*1000.0 + 0.5)) / 1000.0) #endif // print_error() is used with error_level where // error_level is defined in autogrid.h void print_error( FILE *fileptr, int error_level, char *message) // print an error or informational message to a file-pointer or // standard error { char output_message[LINE_LEN]; char *tag; switch ( error_level ) { case AG_ERROR: case FATAL_ERROR: tag = "ERROR"; break; case WARNING: tag = "WARNING"; break; default: case INFORMATION: tag = "INFORMATION"; break; case SUGGESTION: tag = "SUGGESTION"; break; } (void) sprintf( output_message, "\n%s: %s: %s\n", programname, tag, message); // Records all messages in the logFile. (void) fprintf( logFile, "%s\n", output_message); // Only send errors, fatal errors and warnings to standard error, stderr. switch ( error_level ) { case AG_ERROR: case FATAL_ERROR: case WARNING: (void) fprintf( stderr, "%s\n", output_message); break; } // If this is a fatal error, exit now. if (error_level == FATAL_ERROR) { (void) fprintf( logFile, "\n%s: Unsuccessful Completion.\n", programname); exit( EXIT_FAILURE ); // POSIX, defined in stdlib.h (usually 1) } } /* fopen rewrite to either use BOINC api or normal system call */ FILE *ad_fopen(const char *path, const char *mode) { FILE *filep; #ifdef BOINC int rc; char resolved_name[512]; rc = boinc_resolve_filename(path, resolved_name, sizeof(resolved_name)); if (rc){ fprintf(stderr, "BOINC_ERROR: cannot open filename.%s\n",path); boinc_finish(rc); /* back to BOINC core */ } // Then open the file with boinc_fopen() not just fopen() filep = boinc_fopen(resolved_name, mode); #else filep = fopen(path,mode); #endif return filep; } static int get_rec_index(const char key[]); // to support use_vina_potential static int get_map_index(const char key[]); #define ET 0 //useful switch mp+rh 1 for "energy_table", 0 for "et" int main( int argc, char **argv ) /******************************************************************************/ /* Name: main (executable's name is "autogrid"). */ /* Function: Calculation of interaction energy grids for Autodock. */ /* Directional H_bonds from Goodford: */ /* Distance dependent dielectric after Mehler and Solmajer. */ /* Charge-based desolvation */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /* */ /* Authors: Garrett Matthew Morris, Ruth Huey, David S. Goodsell */ /* */ /* The Scripps Research Institute */ /* Department of Molecular Biology, MB5 */ /* 10550 North Torrey Pines Road */ /* La Jolla, CA 92037-1000. */ /* */ /* e-mail: garrett@scripps.edu */ /* rhuey@scripps.edu */ /* goodsell@scripps.edu */ /* */ /* Helpful suggestions and advice: */ /* Arthur J. Olson */ /* Bruce Duncan, Yng Chen, Michael Pique, Victoria Roberts */ /* Lindy Lindstrom */ /* */ /* Date: 07/07/04 */ /* */ /* Inputs: Control file, receptor PDBQT file, parameter file */ /* Returns: Atomic affinity, desolvation and electrostatic grid maps. */ /* Globals: MAX_DIST, MAX_MAPS */ /* increased from 8 to 16 6/4/2004 */ /* */ /* Modification Record */ /* Date Inits Comments */ /* 07/06/89 DSG FORTRAN implementation */ /* 07/05/92 GMM C translation */ /* 20/09/95 GMM/DSG AutoGrid3 */ /* 07/07/04 DSG/RH AutoGrid4 */ /******************************************************************************/ /* Note: 21/03/03 GMM note: ATOM_MAPS is no longer used here; was used for * is_covalent and is_hbonder, but these are now folded into the MapObject * and arrayed up to MAX_MAPS (currently). MAX_MAPS is always larger than * ATOM_MAPS, so this is safe. */ { /* use vina potential function instead of autodock4 potential function for grid calculations */ int use_vina_potential = FALSE; /* for associative dictionary storing parameters by autogrid 'type' */ // FILE * dataFile; // char dataline[100]; //ENTRY item; /*see atom_parameter_manager.c */ static ParameterEntry thisparm; ParameterEntry * found_parm; char FN_parameter_library[MAX_CHARS]; // the AD4 parameters .dat file name int parameter_library_found = 0; /* LIGAND: * maximum is MAX_MAPS */ /*each type is now at most two characters plus '\0'*/ /* currently ligand_atom_types is sparse... * some types are not set*/ char ligand_types[MAX_MAPS][3]; /*array of ptrs used to parse input line*/ char * ligand_atom_types[MAX_MAPS]; /*malloc this after the number of receptor types is parsed*/ /*MAX_DIST is really NBC times 100 */ static EnergyTables et; static double energy_lookup[NUM_RECEPTOR_TYPES][MAX_DIST][MAX_MAPS];//@@ rm typedef struct mapObject { int atom_type; /*corresponds to receptor numbers????*/ int map_index; int is_covalent; int is_hbonder; FILE *map_fileptr; char map_filename[MAX_CHARS]; char type[3]; /*eg HD or OA or NA or N*/ double constant; /*this will become obsolete*/ double energy_max; double energy_min; double energy; double vol_probe; double solpar_probe; /*new 6/28*/ double Rij; double epsij; hbond_type hbond; /*hbonding character: */ double Rij_hb; double epsij_hb; /*per receptor type parameters, ordered as in receptor_types*/ double nbp_r[NUM_RECEPTOR_TYPES]; /*radius of energy-well minimum*/ double nbp_eps[NUM_RECEPTOR_TYPES];/*depth of energy-well minimum*/ int xA[NUM_RECEPTOR_TYPES]; /*generally 12*/ int xB[NUM_RECEPTOR_TYPES]; /*6 for non-hbonders 10 for h-bonders*/ int hbonder[NUM_RECEPTOR_TYPES]; } MapObject; /*constant will go away*/ char * maptypeptr; /*ptr for current map->type*/ MapObject *gridmap = NULL; /* was statically assigned MapObject gridmap[MAX_MAPS]; */ /* needed to make regression tests work between platforms*/ Real *dummy_map; /*variables for RECEPTOR:*/ /*each type is now at most two characters, eg 'NA\0'*/ /*NB: these are sparse arrays, some entries are not set */ char receptor_types[NUM_RECEPTOR_TYPES][3]; /* number of different receptor atom types declared on receptor_types line in GPF */ int receptor_types_gpf_ct = 0; int has_receptor_types_in_gpf = 0; /* number of different receptor atom types actually found in receptor PDBQT */ int receptor_types_ct = 0; /* array of numbers of each type */ /*NB: this is a sparse int array, some entries are 0*/ int receptor_atom_type_count[NUM_RECEPTOR_TYPES]; /*array of ptrs used to parse input line*/ char * receptor_atom_types[NUM_RECEPTOR_TYPES]; /* AG_MAX_ATOMS */ /* changed these from "double" to "static" to reduce stack usage - MPique 2012 */ static double charge[AG_MAX_ATOMS]; static double vol[AG_MAX_ATOMS]; static double solpar[AG_MAX_ATOMS]; /*integers are simpler!*/ static int atom_type[AG_MAX_ATOMS]; static hbond_type hbond[AG_MAX_ATOMS]; static int disorder[AG_MAX_ATOMS]; static int rexp[AG_MAX_ATOMS]; static double coord[AG_MAX_ATOMS][XYZ]; static double rvector[AG_MAX_ATOMS][XYZ]; static double rvector2[AG_MAX_ATOMS][XYZ]; /*canned receptor atom type number*/ int hydrogen, carbon, arom_carbon, oxygen, nitrogen; int nonHB_hydrogen, nonHB_nitrogen, sulphur, nonHB_sulphur; // additional types for vina_potential int chlorine, bromine, fluorine, iodine; /*canned ligand atom type number for vina_potential*/ int map_hydrogen, map_carbon, map_arom_carbon, map_oxygen, map_nitrogen; int map_nonHB_hydrogen, map_nonHB_nitrogen, map_sulphur, map_nonHB_sulphur; int map_chlorine, map_bromine, map_fluorine, map_iodine; /* XYZ */ double cross[XYZ]; double c[XYZ]; double cext[XYZ]; double cgridmax[XYZ]; double cgridmin[XYZ]; double cmax[XYZ]; double cmin[XYZ]; double csum[XYZ]; double cmean[XYZ]; double center[XYZ]; double covpos[XYZ]; /* Cartesian-coordinate of covalent affinity well. */ double d[XYZ]; double dc[XYZ]; int icoord[XYZ]; /* int icenter; */ int ne[XYZ]; int n1[XYZ]; int nelements[XYZ]; /* MAX_CHARS */ char AVS_fld_filename[MAX_CHARS]; char floating_grid_filename[MAX_CHARS]; char host_name[MAX_CHARS]; char receptor_filename[MAX_CHARS]; char xyz_filename[MAX_CHARS]; /* LINE_LEN */ char message[LINE_LEN]; char line[LINE_LEN]; char GPF_line[LINE_LEN]; int length = LINE_LEN; /* MAX_DIST */ double epsilon[MAX_DIST]; //@@ rm #define MD_1 (MAX_DIST-1) //static double sol_fn[MAX_DIST]; //@@ rm double energy_smooth[MAX_DIST]; int ctr; char atom_name[6]; /*char extension[5];*/ /* char q_str[7]; */ char record[LINE_LEN]; char temp_char = ' '; char token[LINE_LEN]; char warned = 'F'; static const char xyz[] = "xyz"; // used to print headings static FILE *receptor_fileptr, *AVS_fld_fileptr, *xyz_fileptr, *floating_grid_fileptr; /*for NEW3 desolvation terms*/ double solpar_q = .01097; /*unweighted value restored 3:9:05 */ /*double solpar_q = 0.0013383; =.01097 * 0.122*/ Linear_FE_Model AD4; // set in setup_parameter_library and read_parameter_library double q_tot = 0.0; double diel, invdielcal=0.;//expected never used if uninitialized double dxA; double dxB; double percentdone=0.0; double PI_halved; double q_max = -BIG, q_min = BIG; double rA; double rB; /* double e; */ double rcov = 0.0; /* Distance from current grid point to the covalent attachment point */ double ri, inv_rd, rd2, r; /* re, r2, rd, */ double r_min = BIG, inv_r, inv_rmax, racc, rdon, rsph, cos_theta, theta, tmp; double r_smooth = 0.5; //NEW ON BY DEFAULT Feb2012 double rdot; double Rij, epsij; double spacing = 0.375; /* One quarter of a C-C bond length. */ double t0, ti; double ln_half = 0.0; double covhalfwidth = 1.0; double covbarrier = 1000.0; double cA, cB, tmpconst; #ifndef PACKAGE_VERSION static char * version_num = "4.2.2"; #else static char * version_num = PACKAGE_VERSION; #endif /*are these necessary??*/ double temp_vol, temp_solpar; double temp_hbond_enrg, hbondmin[MAX_MAPS], hbondmax[MAX_MAPS]; double rmin, Hramp; double factor=332.0L; /* Used to convert between calories and SI units */ /*int num_rec_types = 0;*/ float timeRemaining = 0.; int num_maps = 0; int num_atom_maps = -1; int floating_grid = FALSE, dddiel = FALSE, disorder_h = FALSE; int elecPE = 0; int dsolvPE = 0; /* int covmap; */ int from, to; int fprintf_retval = 0; int GPF_keyword = -1; int indcom = 0; int infld; int nbond; int nDone = 0; int problem_wrt = FALSE; int xA, xB; int hbondflag[MAX_MAPS]; int outlev = -1; #define INIT_NUM_GRID_PTS -1 int num_grid_points_per_map = INIT_NUM_GRID_PTS; register int i = 0, ii = 0, j = 0, k = 0, indx_r = 0, i_smooth; register int ia = 0, ib = 0, ic = 0, map_index = -1, iat = 0, i1 = 0, i2 = 0, i3 = 0; register int closestH = 0; static int num_receptor_atoms; static long clktck = 0; Clock job_start; Clock job_end; struct tms tms_job_start; struct tms tms_job_end; Clock grd_start; Clock grd_end; struct tms tms_grd_start; struct tms tms_grd_end; for (i=0; i %s", GPF_line); print_error( logFile, WARNING, "Unrecognized keyword in grid parameter file.\n" ); continue; /* while fgets GPF_line... */ case GPF_NULL: case GPF_COMMENT: (void) fprintf( logFile, "GPF> %s", GPF_line); (void) fflush( logFile); break; default: (void) fprintf( logFile, "GPF> %s", GPF_line); indcom = strindex( GPF_line, "#"); if (indcom != -1) { GPF_line[ indcom ] = '\0'; /* Truncate str. at the comment */ } (void) fflush( logFile); break; } /* first switch */ /******************************************************************************/ /* This second switch interprets the current GPF line. */ switch( GPF_keyword ) { /******************************************************************************/ case GPF_NULL: case GPF_COMMENT: break; /******************************************************************************/ case GPF_RECEPTOR: /* read in the receptor filename */ (void) sscanf( GPF_line, "%*s %s", receptor_filename); (void) fprintf( logFile, "\nReceptor Input File :\t%s\n\nReceptor Atom Type Assignments:\n\n", receptor_filename); /* try to open receptor file */ if ( (receptor_fileptr = ad_fopen(receptor_filename, "r")) == NULL ) { (void) sprintf( message, "can't find or open receptor PDBQT file \"%s\".\n", receptor_filename); print_error( logFile, FATAL_ERROR, message ); } /* start to read in the lines of the receptor file */ ia = 0; while ( (fgets(line, length, receptor_fileptr)) != NULL ) { (void) sscanf(line, "%6s", record); if (equal(record, "ATOM", 4) || /* Amino Acid or DNA/RNA atoms */ equal(record, "HETA", 4) || /* Non-standard heteroatoms */ equal(record, "CHAR", 4)) { /* Partial Atomic Charge - not a PDB record */ (void) strncpy( atom_name, &line[12], 4); /* atom_name is declared as an array of 6 characters, * the PDB atom name is 4 characters (C indices 0, 1, 2 and 3) * but let's ensure that the fifth character (C index 4) * is a null character, which terminates the string. */ atom_name[4] = '\0'; /* Output the serial number of this atom... */ (void) fprintf( logFile, "Atom no. %2d, \"%s\"", ia + 1, atom_name); (void) fflush( logFile); /* Read in this receptor atom's coordinates,partial charges, and * solvation parameters in PDBQS format... */ // TODO this is unsafe way to read a PDB ! MP 2012 (void) sscanf(&line[30], "%lf", &coord[ia][X]); (void) sscanf(&line[38], "%lf", &coord[ia][Y]); (void) sscanf(&line[46], "%lf", &coord[ia][Z]); /* Output the coordinates of this atom... */ (void) fprintf( logFile, " at (%.3lf, %.3lf, %.3lf), ", coord[ia][X], coord[ia][Y], coord[ia][Z]); (void) fflush( logFile); /*1:CHANGE HERE: need to set up vol and solpar*/ (void) sscanf(&line[70], "%lf", &charge[ia]); //printf("new type is: %s\n", &line[77]); (void) sscanf(&line[77], "%s", thisparm.autogrid_type); found_parm = apm_find(thisparm.autogrid_type); if ( found_parm != NULL ) { (void) fprintf ( logFile, "DEBUG: found_parm->rec_index = %d, ->xs_radius= %f", found_parm->rec_index, found_parm->xs_radius); if ( found_parm->rec_index < 0 ) { strcpy( receptor_types[ receptor_types_ct ], found_parm->autogrid_type ); found_parm->rec_index = receptor_types_ct++; (void) fprintf ( logFile, "DEBUG: found_parm->rec_index => %d", found_parm->rec_index ); } atom_type[ia] = found_parm->rec_index; solpar[ia] = found_parm->solpar; vol[ia] = found_parm->vol; hbond[ia] = found_parm->hbond; /*NON=0, DS,D1, AS, A1, A2*/ #ifdef DEBUG printf("%d:key=%s, type=%d,solpar=%f,vol=%f\n",ia,thisparm.autogrid_type, atom_type[ia],solpar[ia],vol[ia]); #endif ++receptor_atom_type_count[found_parm->rec_index]; } else { char message[1000]; sprintf(message, "\n\nreceptor file contains unknown type: '%s'\nadd parameters for it to the parameter library first\n", thisparm.autogrid_type); print_error(logFile, FATAL_ERROR, message); } /* if from pdbqs: convert cal/molA**3 to kcal/molA**3 */ /*solpar[ia] *= 0.001;*/ q_max = max(q_max, charge[ia]); q_min = min(q_min, charge[ia]); if (atom_name[0] == ' ') { /* truncate the first character... */ atom_name[0] = atom_name[1]; atom_name[1] = atom_name[2]; atom_name[2] = atom_name[3]; atom_name[3] = '\0'; } else if (atom_name[0] == '0' || atom_name[0] == '1' || atom_name[0] == '2' || atom_name[0] == '3' || atom_name[0] == '4' || atom_name[0] == '5' || atom_name[0] == '6' || atom_name[0] == '7' || atom_name[0] == '8' || atom_name[0] == '9') { if (atom_name[1] == 'H') { /* Assume this is the 'mangled' name of a hydrogen atom, * after the atom name has been changed from 'HD21' to '1HD2' * for example. * * [0-9]H\(.\)\(.\) * 0 1 2 3 * : : : : * V V V V * tmp 0 1 2 * tmp * : * V * 0 1 2 3 * : : : : * V V V V * H\(.\)\(.\)[0-9] */ temp_char = atom_name[0]; atom_name[0] = atom_name[1]; atom_name[1] = atom_name[2]; atom_name[2] = atom_name[3]; atom_name[3] = temp_char; } } /* Tell the user what you thought this atom was... */ (void) fprintf( logFile, " was assigned atom type \"%s\" (rec_index= %d, atom_type= %d).\n", found_parm->autogrid_type, found_parm->rec_index, atom_type[ia]); (void) fflush( logFile); /* Count the number of each atom type */ /*++receptor_atom_type_count[ atom_type[ia] ];*/ /* Keep track of the extents of the receptor */ for (i = 0; i < XYZ; i++) { cmax[i] = max(cmax[i], coord[ia][i]); cmin[i] = min(cmin[i], coord[ia][i]); csum[i] += coord[ia][i]; } /* Total up the partial charges as we go... */ q_tot += charge[ia]; /* Increment the atom counter */ ia++; /* Check that there aren't too many atoms... */ if (ia > AG_MAX_ATOMS) { (void) sprintf( message, "Too many atoms in receptor PDBQT file %s;", receptor_filename ); print_error( logFile, AG_ERROR, message ); (void) sprintf( message, "-- the maximum number of atoms, AG_MAX_ATOMS, allowed is %d.", AG_MAX_ATOMS ); print_error( logFile, AG_ERROR, message ); (void) sprintf( message, "Increase the value in the \"#define AG_MAX_ATOMS %d\" line", AG_MAX_ATOMS ); print_error( logFile, SUGGESTION, message ); print_error( logFile, SUGGESTION, "in the source file \"autogrid.h\", and re-compile AutoGrid." ); (void) fflush( logFile); // FATAL_ERROR will cause AutoGrid to exit... print_error( logFile, FATAL_ERROR, "Sorry, AutoGrid cannot continue."); } /* endif */ } /* endif */ } /* endwhile */ /* Finished reading in the lines of the receptor file */ (void) fclose( receptor_fileptr); if ( has_receptor_types_in_gpf == 1 ) { // Check that the number of atom types found in the receptor PDBQT // file match the number parsed in by the "receptor_types" command // in the GPF; if they do not match, exit! if ( receptor_types_ct != receptor_types_gpf_ct ) { (void) sprintf( message, "The number of atom types found in the receptor PDBQT (%d) does not match the number specified by the \"receptor_types\" command (%d) in the GPF!\n\n", receptor_types_ct, receptor_types_gpf_ct ); print_error( logFile, FATAL_ERROR, message ); // FATAL_ERROR will cause AutoGrid to exit... } } /* Update the total number of atoms in the receptor */ num_receptor_atoms = ia; (void) fprintf( logFile, "\nMaximum partial atomic charge found = %+.3lf e\n", q_max); (void) fprintf( logFile, "Minimum partial atomic charge found = %+.3lf e\n\n", q_min); (void) fflush( logFile); /* Check there are partial charges... */ if (q_max == 0. && q_min == 0.) { (void) sprintf( message, "No partial atomic charges were found in the receptor PDBQT file %s!\n\n", receptor_filename ); print_error( logFile, FATAL_ERROR, message ); // FATAL_ERROR will cause AutoGrid to exit... } /* if there are no charges EXIT*/ for (ia = 0; ia < num_receptor_atoms; ia++) { rexp[ia] = 0; } (void) fprintf( logFile, "Atom\tAtom\tNumber of this Type\n"); (void) fprintf( logFile, "Type\t ID \t in Receptor\n"); (void) fprintf( logFile, "____\t____\t___________________\n"); (void) fflush( logFile); /*2. CHANGE HERE: need to count number of each receptor_type*/ for (ia = 0; ia < receptor_types_ct; ia++) { i = 0; if(receptor_atom_type_count[ia]!=0){ (void) fprintf( logFile, " %d\t %s\t\t%6d\n", (ia), receptor_types[ia], receptor_atom_type_count[ia]); i++; }; } (void) fprintf( logFile, "\nTotal number of atoms :\t\t%d atoms \n", num_receptor_atoms); (void) fflush( logFile); (void) fprintf( logFile, "Total charge :\t\t\t%.2lf e\n", q_tot); (void) fflush( logFile); (void) fprintf( logFile, "\n\nReceptor coordinates fit within the following volume:\n\n"); (void) fflush( logFile); (void) fprintf( logFile, " _______(%.1lf, %.1lf, %.1lf)\n", cmax[X], cmax[Y], cmax[Z]); (void) fprintf( logFile, " /| /|\n"); (void) fprintf( logFile, " / | / |\n"); (void) fprintf( logFile, " /______/ |\n"); (void) fprintf( logFile, " | |___|__| Midpoint = (%.1lf, %.1lf, %.1lf)\n", (cmax[X] + cmin[X])/2., (cmax[Y] + cmin[Y])/2., (cmax[Z] + cmin[Z])/2.); (void) fprintf( logFile, " | / | /\n"); (void) fprintf( logFile, " | / | /\n"); (void) fprintf( logFile, " |/_____|/\n"); (void) fprintf( logFile, "(%.1lf, %.1lf, %.1lf) \n", cmin[X], cmin[Y], cmin[Z]); (void) fprintf( logFile, "\nMaximum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n", cmax[X], cmax[Y], cmax[Z]); (void) fprintf( logFile, "Minimum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n\n", cmin[X], cmin[Y], cmin[Z]); (void) fprintf( logFile, "\n"); cmean[0] = csum[0] / (double)num_receptor_atoms; cmean[1] = csum[1] / (double)num_receptor_atoms; cmean[2] = csum[2] / (double)num_receptor_atoms; (void) fflush( logFile); break; /******************************************************************************/ case GPF_GRIDFLD: (void) sscanf( GPF_line, "%*s %s", AVS_fld_filename); infld = strindex( AVS_fld_filename, ".fld"); if (infld == -1) { print_error( logFile, FATAL_ERROR, "Grid data file needs the extension \".fld\" for AVS input\n\n" ); } else { infld = strindex( AVS_fld_filename, "fld"); (void) strcpy(xyz_filename, AVS_fld_filename); xyz_filename[infld] = 'x'; xyz_filename[infld + 1] = 'y'; xyz_filename[infld + 2] = 'z'; } if ( (AVS_fld_fileptr = ad_fopen(AVS_fld_filename, "w")) == NULL ) { (void) sprintf( message, "can't create grid dimensions data file %s\n", AVS_fld_filename); print_error( logFile, FATAL_ERROR, message ); } else { (void) fprintf( logFile, "\nCreating (AVS-readable) grid maps file : %s\n", AVS_fld_filename); } if ( (xyz_fileptr = ad_fopen(xyz_filename, "w")) == NULL ) { (void) sprintf( message, "can't create grid extrema data file %s\n", xyz_filename); print_error( logFile, FATAL_ERROR, message ); } else { (void) fprintf( logFile, "\nCreating (AVS-readable) grid-coordinates extrema file : %s\n\n", xyz_filename); } (void) fflush( logFile); break; /******************************************************************************/ case GPF_NPTS: (void) sscanf( GPF_line, "%*s %d %d %d", &nelements[X], &nelements[Y], &nelements[Z]); for (i = 0; i < XYZ; i++) { nelements[i] = check_size(nelements[i], xyz[i]); ne[i] = nelements[i] / 2; n1[i] = nelements[i] + 1; } (void) fprintf( logFile, "\n"); (void) fprintf( logFile, "Number of grid points in x-direction:\t%d\n", n1[X]); (void) fprintf( logFile, "Number of grid points in y-direction:\t%d\n", n1[Y]); (void) fprintf( logFile, "Number of grid points in z-direction:\t%d\n", n1[Z]); (void) fprintf( logFile, "\n"); num_grid_points_per_map = n1[X] * n1[Y] * n1[Z]; percentdone = 100. / (double) n1[Z]; (void) fflush( logFile); break; /******************************************************************************/ case GPF_SPACING: (void) sscanf( GPF_line, "%*s %lf", &spacing); (void) fprintf( logFile, "Grid Spacing :\t\t\t%.3lf Angstrom\n", spacing); (void) fprintf( logFile, "\n"); (void) fflush( logFile); break; /******************************************************************************/ case GPF_GRIDCENTER: (void) sscanf( GPF_line, "%*s %s", token); if (equal( token, "auto", 4)) { for (i = 0; i < XYZ; i++) { center[i] = cmean[i]; } (void) fprintf( logFile, "Grid maps will be centered on the center of mass.\n"); (void) fprintf( logFile, "Coordinates of center of mass : (%.3lf, %.3lf, %.3lf)\n", center[X], center[Y], center[Z]); } else { (void) sscanf( GPF_line, "%*s %lf %lf %lf", ¢er[X], ¢er[Y], ¢er[Z]); (void) fprintf( logFile, "\nGrid maps will be centered on user-defined coordinates:\n\n\t\t(%.3lf, %.3lf, %.3lf)\n", center[X], center[Y], center[Z]); } /* centering stuff... */ for (ia = 0; ia < num_receptor_atoms; ia++) { for (i = 0; i < XYZ; i++) { coord[ia][i] -= center[i]; /* transform to center of gridmaps */ } } for (i = 0; i < XYZ; i++) { cext[i] = spacing * (double)ne[i]; cgridmax[i] = center[i] + cext[i]; cgridmin[i] = center[i] - cext[i]; } (void) fprintf( logFile, "\nGrid maps will cover the following volume:\n\n"); (void) fprintf( logFile, " _______(%.1lf, %.1lf, %.1lf)\n", cgridmax[X], cgridmax[Y], cgridmax[Z]); (void) fprintf( logFile, " /| /|\n"); (void) fprintf( logFile, " / | / |\n"); (void) fprintf( logFile, " /______/ |\n"); (void) fprintf( logFile, " | |___|__| Midpoint = (%.1lf, %.1lf, %.1lf)\n", center[X], center[Y], center[Z]); (void) fprintf( logFile, " | / | /\n"); (void) fprintf( logFile, " | / | /\n"); (void) fprintf( logFile, " |/_____|/\n"); (void) fprintf( logFile, "(%.1lf, %.1lf, %.1lf) \n\n", cgridmin[X], cgridmin[Y], cgridmin[Z]); for (i = 0; i < XYZ; i++) { (void) fprintf( logFile, "Grid map %c-dimension :\t\t%.1lf Angstroms\n", xyz[i], 2.*cext[i]); } (void) fprintf( logFile, "\nMaximum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n", cgridmax[X], cgridmax[Y], cgridmax[Z]); (void) fprintf( logFile, "Minimum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n\n", cgridmin[X], cgridmin[Y], cgridmin[Z]); for (i = 0; i < XYZ; i++) { (void) fprintf(xyz_fileptr, "%.3lf %.3lf\n", cgridmin[i], cgridmax[i]); } (void) fclose(xyz_fileptr); (void) fflush( logFile); break; /******************************************************************************/ case GPF_LIGAND_TYPES: // Read in the list of atom types in the ligand. // GPF_line e.g.: "ligand_types N O A C HH NH" num_atom_maps = parsetypes(GPF_line, ligand_atom_types, MAX_ATOM_TYPES); for (i=0; i%s\n",i, ligand_atom_types[i], ligand_types[i]); #endif } for(i=0; imap_index = i; #ifdef DEBUG (void) fprintf(logFile, "found ligand type: %-6s%2d\n", found_parm->autogrid_type, found_parm->map_index ); #endif } else { // return error here char message[1000]; (void) sprintf( message, "unknown ligand atom type %s\nadd parameters for it to the parameter library first!\n", ligand_atom_types[i]); print_error(logFile, FATAL_ERROR, message); } }; elecPE = num_atom_maps; dsolvPE = elecPE + 1; /* num_maps is the number of maps to be created: * the number of ligand atom types, plus 1 for the electrostatic map plus 1 for the desolvation map. * AutoDock can only read in MAX_MAPS maps, which must include * the ligand atom maps and electrostatic map and the desolvation map*/ num_maps = num_atom_maps + 2; /* Check to see if there is enough memory to store these map objects */ gridmap = (MapObject *)malloc(sizeof(MapObject) * num_maps); if ( use_vina_potential) num_maps = num_atom_maps; if ( gridmap == NULL ) { print_error( logFile, FATAL_ERROR, "Could not allocate memory to create the MapObject \"gridmap\".\n" ); } // Initialize the gridmap MapObject for (i=0; imap_index; gridmap[i].solpar_probe = found_parm->solpar; gridmap[i].vol_probe = found_parm->vol; gridmap[i].Rij = found_parm->Rij; gridmap[i].epsij = found_parm->epsij; gridmap[i].hbond = found_parm->hbond; gridmap[i].Rij_hb = found_parm->Rij_hb; gridmap[i].epsij_hb = found_parm->epsij_hb; if (gridmap[i].hbond>0){ //enum: NON,DS,D1,AS,A1,A2 gridmap[i].is_hbonder=TRUE;} #ifdef DEBUG (void) fprintf(logFile, " setting ij parms for map %d \n",i); (void) fprintf(logFile, "for gridmap[%d], type->%s,Rij->%6.4f, epsij->%6.4f, hbond->%d\n",i,found_parm->autogrid_type, gridmap[i].Rij, gridmap[i].epsij,gridmap[i].hbond); #endif for (j=0; jRij)/2.; gridmap[i].nbp_eps[j] = sqrt(gridmap[i].epsij * found_parm->epsij); /*apply the vdW forcefield parameter/weight here */ // This was removed because "setup_p_l" does this for us... gridmap[i].nbp_eps[j] *= FE_coeff_vdW; gridmap[i].xA[j] = 12; /*setup hbond dependent stuff*/ gridmap[i].xB[j] = 6; gridmap[i].hbonder[j] = 0; if ((int)(gridmap[i].hbond)>2 && ((int)found_parm->hbond==1||(int)found_parm->hbond==2)){ /*AS,A1,A2 map vs DS,D1 probe*/ gridmap[i].xB[j] = 10; gridmap[i].hbonder[j] = 1; gridmap[i].is_hbonder = TRUE; /*Rij and epsij for this hb interaction in * parm_data.dat file as Rii and epsii for heavy atom * hb factors*/ gridmap[i].nbp_r[j] = gridmap[i].Rij_hb; gridmap[i].nbp_eps[j] = gridmap[i].epsij_hb; /*apply the hbond forcefield parameter/weight here */ // This was removed because "setup_p_l" does this for us... gridmap[i].nbp_eps[j] *= FE_coeff_hbond; #ifdef DEBUG (void) fprintf(logFile, "set %d-%d hb eps to %6.4f*%6.4f=%6.4f\n",i,j,gridmap[i].epsij_hb,found_parm->epsij_hb, gridmap[i].nbp_eps[j]); #endif } else if (((int)gridmap[i].hbond==1||(int)gridmap[i].hbond==2) && ((int)found_parm->hbond>2)) { /*DS,D1 map vs AS,A1,A2 probe*/ gridmap[i].xB[j] = 10; gridmap[i].hbonder[j] = 1; gridmap[i].is_hbonder = TRUE; /*Rij and epsij for this hb interaction in * parm_data.dat file as Rii and epsii for heavy atom * hb factors*/ gridmap[i].nbp_r[j] = found_parm->Rij_hb; gridmap[i].nbp_eps[j] = found_parm->epsij_hb; /*apply the hbond forcefield parameter/weight here */ // This was removed because "setup_p_l" does this for us... gridmap[i].nbp_eps[j] *= FE_coeff_hbond; #ifdef DEBUG (void) fprintf(logFile, "2: set %d-%d hb eps to %6.4f*%6.4f=%6.4f\n",i,j,gridmap[i].epsij_hb,found_parm->epsij_hb, gridmap[i].nbp_eps[j]); #endif } #ifdef DEBUG (void) fprintf(logFile, "vs receptor_type[%d]:type->%s, hbond->%d ",j,found_parm->autogrid_type, (int)found_parm->hbond); (void) fprintf(logFile, "nbp_r->%6.4f, nbp_eps->%6.4f,xB=%d,hbonder=%d\n",gridmap[i].nbp_r[j], gridmap[i].nbp_eps[j],gridmap[i].xB[j], gridmap[i].hbonder[j]); #endif }; /*initialize energy parms for each possible receptor type*/ } /*for each map*/ (void) fprintf( logFile, "\nAtom type names for ligand atom types 1-%d used for ligand-atom affinity grid maps:\n\n", num_atom_maps); for (i = 0; i < num_atom_maps; i++) { (void) fprintf( logFile, "\t\t\tAtom type number %d corresponds to atom type name \"%s\".\n", gridmap[i].map_index, gridmap[i].type); if (gridmap[i].is_covalent == TRUE) { (void) fprintf( logFile, "\nAtom type number %d will be used to calculate a covalent affinity grid map\n\n", i + 1); } } // at this point set up map_hydrogen, map_carbon, map_oxygen and map_nitrogen etc for vina potential map_hydrogen = get_map_index("HD"); map_nonHB_hydrogen = get_map_index("H"); map_carbon = get_map_index("C"); map_arom_carbon = get_map_index("A"); map_oxygen = get_map_index("OA"); map_nitrogen = get_map_index("NA"); map_nonHB_nitrogen = get_map_index("N"); map_sulphur = get_map_index("SA"); map_nonHB_sulphur = get_map_index("S"); map_fluorine = get_map_index("F"); map_bromine = get_map_index("Br"); map_chlorine = get_map_index("Cl"); map_iodine = get_map_index("I"); (void) fprintf( logFile, "\n\n"); (void) fflush( logFile); break; /******************************************************************************/ case GPF_RECEPTOR_TYPES: // Read in the list of atom types in the receptor. // GPF_line e.g.: "receptor_types N O A C HH NH" // // NOTE: This line is not guaranteed to match the actual // atom types present in the receptor PDBQT file // specified by the "receptor" command. receptor_types_ct = parsetypes(GPF_line, receptor_atom_types, MAX_ATOM_TYPES); receptor_types_gpf_ct = receptor_types_ct; has_receptor_types_in_gpf = 1; #ifdef DEBUG printf("receptor_types_gpf_ct=%d\n",receptor_types_gpf_ct); printf("receptor_types_ct=%d\n",receptor_types_ct); #endif for(i=0; i%s\n",i, receptor_atom_types[i], receptor_types[i]); #endif } for (i=0; irec_index = i; } else { (void) sprintf( message, "Unknown receptor type: \"%s\"\n -- Add parameters for it to the parameter library first!\n", receptor_atom_types[i]); print_error( logFile, FATAL_ERROR, message ); } }; // at this point set up hydrogen, carbon, oxygen and nitrogen hydrogen = get_rec_index("HD"); nonHB_hydrogen = get_rec_index("H"); carbon = get_rec_index("C"); arom_carbon = get_rec_index("A"); oxygen = get_rec_index("OA"); nitrogen = get_rec_index("NA"); nonHB_nitrogen = get_rec_index("N"); sulphur = get_rec_index("SA"); nonHB_sulphur = get_rec_index("S"); bromine = get_rec_index("Br"); chlorine = get_rec_index("Cl"); fluorine = get_rec_index("Fl"); iodine = get_rec_index("I"); #ifdef DEBUG printf("assigned receptor types:arom_carbon->%d, hydrogen->%d,nonHB_hydrogen->%d, carbon->%d, oxygen->%d, nitrogen->%d\n, nonHB_nitrogen->%d, sulphur->%d, nonHB_sulphur->%d\n",arom_carbon,hydrogen, nonHB_hydrogen, carbon,oxygen, nitrogen, nonHB_nitrogen, sulphur, nonHB_sulphur); #endif (void) fflush( logFile); break; /******************************************************************************/ case GPF_SOL_PAR: //THIS IS OBSOLETE!!! /* ** Read volume and solvation parameter for probe: */ (void) sscanf( GPF_line, "%*s %s %lf %lf", thisparm.autogrid_type, &temp_vol, &temp_solpar ); found_parm = apm_find(thisparm.autogrid_type); if (found_parm != NULL) { found_parm->vol = temp_vol; found_parm->solpar = temp_solpar; i = found_parm->map_index; if (i>=0){ /*DON'T!!!*/ /*convert cal/molA^3 to kcal/molA^3 */ /*gridmap[i].solpar_probe = temp_solpar * 0.001;*/ gridmap[i].solpar_probe = temp_solpar ; (void) fprintf( logFile, "\nProbe %s solvation parameters: \n\n\tatomic fragmental volume: %.2f A^3\n\tatomic solvation parameter: %.4f cal/mol A^3\n\n", found_parm->autogrid_type, found_parm->vol,found_parm->solpar); (void) fflush( logFile); } } else { (void) fprintf( logFile, "%s key not found\n", thisparm.autogrid_type); }; (void) fflush( logFile); break; /* end solvation parameter */ /******************************************************************************/ /*case GPF_CONSTANT:*/ /*break;*/ /******************************************************************************/ /******************************************************************************/ case GPF_USE_VINA_POTENTIAL: use_vina_potential = TRUE; (void) fprintf( logFile, "\n Using Vina potential for calculation.\n\n"); //(void) printf( "\n Using Vina potential for calculation. use_vina_potential==%d\n\n", use_vina_potential); break; /******************************************************************************/ case GPF_MAP: /* */ /* The variable "map_index" is the 0-based index of the ligand atom type * we are calculating a map for. * If the "types" line was CNOSH, there would be 5 ligand atom maps to calculate, * and since "map_index" is initialized to -1, map_index will increment * each time there is a "map" keyword in the GPF. The value of * map_index should therefore go from 0 to 4 for each "map" keyword. * In this example, num_atom_maps would be 5, and num_atom_maps-1 would be * 4, so if map_index is > 4, there is something wrong in the number of * "map" keywords. */ ++map_index; if (map_index > num_atom_maps - 1) { (void) sprintf(message, "Too many \"map\" keywords (%d); the \"ligand_types\" command declares only %d atom types.\nRemove a \"map\" keyword from the GPF.\n", map_index + 1, num_atom_maps); print_error( logFile, FATAL_ERROR, message ); } /* Read in the filename for this grid map */ /* GPF_MAP */ (void) sscanf( GPF_line, "%*s %s", gridmap[map_index].map_filename); if ( (gridmap[map_index].map_fileptr = ad_fopen( gridmap[map_index].map_filename, "w")) == NULL ) { (void) sprintf( message, "Cannot open grid map \"%s\" for writing.", gridmap[map_index].map_filename); print_error( logFile, FATAL_ERROR, message ); } (void) fprintf( logFile, "\nOutput Grid Map %d: %s\n\n", (map_index + 1), gridmap[map_index].map_filename); (void) fflush( logFile); break; /******************************************************************************/ case GPF_ELECMAP: (void) sscanf( GPF_line, "%*s %s", gridmap[elecPE].map_filename); if ( (gridmap[elecPE].map_fileptr = ad_fopen( gridmap[elecPE].map_filename, "w" )) == NULL){ (void) sprintf( message, "can't open grid map \"%s\" for writing.\n", gridmap[elecPE].map_filename); print_error( logFile, FATAL_ERROR, message ); } (void) fprintf( logFile, "\nOutput Electrostatic Potential Energy Grid Map: %s\n\n", gridmap[elecPE].map_filename); break; /******************************************************************************/ case GPF_DSOLVMAP: (void) sscanf( GPF_line, "%*s %s", gridmap[dsolvPE].map_filename); if ( (gridmap[dsolvPE].map_fileptr = ad_fopen( gridmap[dsolvPE].map_filename, "w" )) == NULL){ (void) sprintf( message, "can't open grid map \"%s\" for writing.\n", gridmap[dsolvPE].map_filename); print_error( logFile, FATAL_ERROR, message ); } (void) fprintf( logFile, "\nOutput Desolvation Free Energy Grid Map: %s\n\n", gridmap[dsolvPE].map_filename); break; /******************************************************************************/ case GPF_COVALENTMAP: (void) sscanf( GPF_line, "%*s %lf %lf %lf %lf %lf", &covhalfwidth, &covbarrier, &(covpos[X]), &(covpos[Y]), &(covpos[Z])); (void) fprintf( logFile, "\ncovalentmap \n"); (void) fprintf( logFile, "\nCovalent well's half-width in Angstroms: %8.3f\n", covhalfwidth); (void) fprintf( logFile, "\nCovalent barrier energy in kcal/mol: %8.3f\n", covbarrier); (void) fprintf( logFile, "\nCovalent attachment point will be positioned at: (%8.3f, %8.3f, %8.3f)\n\n", covpos[X], covpos[Y], covpos[Z]); for (i = 0; i < XYZ; i++) { /* center covpos in the grid maps frame of reference, */ covpos[i] -= center[i]; } break; /******************************************************************************/ case GPF_DISORDER: disorder_h = TRUE; (void) fprintf( logFile, "\nHydroxyls will be disordered \n\n"); break; /******************************************************************************/ case GPF_SMOOTH: (void) sscanf( GPF_line, "%*s %lf", &r_smooth); (void) fprintf( logFile, "\nPotentials will be smoothed by: %.3lf Angstrom\n\n", r_smooth); break; /******************************************************************************/ case GPF_QASP: (void) sscanf( GPF_line, "%*s %lf", &solpar_q); (void) fprintf( logFile, "\nCharge component of the atomic solvation parameter: %.3lf\n\n", solpar_q); /* Typical value of solpar_q is 0.001118 */ break; /******************************************************************************/ case GPF_DIEL: (void) sscanf( GPF_line, "%*s %lf", &diel); if (diel < 0.) { /* negative... */ dddiel = TRUE; /* calculate ddd of Mehler & Solmajer */ (void) fprintf( logFile, "\nUsing *distance-dependent* dielectric function of Mehler and Solmajer, Prot.Eng.4, 903-910.\n\n"); if(ET) epsilon[0] = 1.0; else et.epsilon_fn[0] = 1.0; for (indx_r = 1; indx_r < MAX_DIST; indx_r++) { et.epsilon_fn[indx_r] = calc_ddd_Mehler_Solmajer( angstrom(indx_r), APPROX_ZERO ); if(ET)epsilon[indx_r] = et.epsilon_fn[indx_r]; } (void) fprintf( logFile, " d Dielectric\n ___ __________\n"); for (i = 0; i <= min(500,MAX_DIST); i += 10) { ri = angstrom(i); (void) fprintf( logFile, "%4.1lf%9.2lf\n", ri, et.epsilon_fn[i]); } (void) fprintf( logFile, "\n"); /* convert epsilon to factor / epsilon */ for (i = 0; i < MAX_DIST; i++) { if(ET) epsilon[i] = factor / epsilon[i]; else et.r_epsilon_fn[i] = factor/et.epsilon_fn[i]; } } else { /* positive or zero... */ dddiel = FALSE; if (diel <= APPROX_ZERO) { diel = 40.; } (void) fprintf( logFile, "Using a *constant* dielectric of: %.2f\n", diel); invdielcal = factor / diel; } break; /******************************************************************************/ case GPF_FMAP: (void) sscanf( GPF_line, "%*s %s", floating_grid_filename); if ( (floating_grid_fileptr = ad_fopen( floating_grid_filename, "w" )) == NULL) { (void) sprintf( message, "can't open grid map \"%s\" for writing.\n", floating_grid_filename); print_error( logFile, FATAL_ERROR, message ); } (void) fprintf( logFile, "\nFloating Grid file name = %s\n", floating_grid_filename); ++num_maps; floating_grid = TRUE; break; /******************************************************************************/ case GPF_PARAM_FILE: /* open and read the AD4 parameters .dat file */ parameter_library_found = sscanf( GPF_line, "%*s %s ", FN_parameter_library); read_parameter_library(logFile, outlev, FN_parameter_library, &AD4); break; /******************************************************************************/ default: break; /******************************************************************************/ } /* second switch */ } /* while: finished reading gpf */ /* Map files checkpoint (number of maps, desolv and elec maps ) SF */ /* Number of maps defined for atom types*/ if ( map_index < num_atom_maps -1 ) { (void) fprintf( logFile, "Too few \"map\" keywords (%d); the \"ligand_types\" command declares %d atom types.\nAdd a \"map\" keyword from the GPF.\n", map_index + 1, num_atom_maps ); (void) sprintf( message, "Not enough map keywords found.\n" ); print_error( logFile, FATAL_ERROR, message ); } /* Desolvation map */ if (( not use_vina_potential) && (strlen( gridmap[dsolvPE].map_filename ) == 0 )) { (void) fprintf( logFile, "The desolvation map file is not defined in the GPF.\n" ); (void) sprintf( message, "No desolvation map file defined.\n" ); print_error( logFile, FATAL_ERROR, message ); } /* Electrostatic map */ if ((not use_vina_potential) &&( strlen( gridmap[elecPE].map_filename ) == 0 )) { (void) fprintf( logFile, "The electrostatic map file is not defined in the GPF.\n" ); (void) sprintf( message, "No electrostatic map file defined.\n" ); print_error( logFile, FATAL_ERROR, message ); } /* End of map files checkpoint SF */ (void) fprintf( logFile, "\n>>> Closing the grid parameter file (GPF)... <<<\n\n"); (void) fprintf( logFile, UnderLine); (void) fclose( GPF ); if ( ! floating_grid ) { (void) fprintf( logFile, "\n\nNo Floating Grid was requested.\n"); } (void) fprintf( AVS_fld_fileptr, "# AVS field file\n#\n"); (void) fprintf( AVS_fld_fileptr, "# AutoDock Atomic Affinity and Electrostatic Grids\n#\n"); (void) fprintf( AVS_fld_fileptr, "# Created by %s.\n#\n", programname); (void) fprintf( AVS_fld_fileptr, "#SPACING %.3f\n", (float) spacing); (void) fprintf( AVS_fld_fileptr, "#NELEMENTS %d %d %d\n", nelements[X], nelements[Y], nelements[Z]); (void) fprintf( AVS_fld_fileptr, "#CENTER %.3lf %.3lf %.3lf\n", center[X], center[Y], center[Z]); (void) fprintf( AVS_fld_fileptr, "#MACROMOLECULE %s\n", receptor_filename); (void) fprintf( AVS_fld_fileptr, "#GRID_PARAMETER_FILE %s\n#\n", grid_param_fn ); (void) fprintf( AVS_fld_fileptr, "ndim=3\t\t\t# number of dimensions in the field\n"); (void) fprintf( AVS_fld_fileptr, "dim1=%d\t\t\t# number of x-elements\n", n1[X]); (void) fprintf( AVS_fld_fileptr, "dim2=%d\t\t\t# number of y-elements\n", n1[Y]); (void) fprintf( AVS_fld_fileptr, "dim3=%d\t\t\t# number of z-elements\n", n1[Z]); (void) fprintf( AVS_fld_fileptr, "nspace=3\t\t# number of physical coordinates per point\n"); (void) fprintf( AVS_fld_fileptr, "veclen=%d\t\t# number of affinity values at each point\n", num_maps); (void) fprintf( AVS_fld_fileptr, "data=float\t\t# data type (byte, integer, float, double)\n"); (void) fprintf( AVS_fld_fileptr, "field=uniform\t\t# field type (uniform, rectilinear, irregular)\n"); for (i = 0; i < XYZ; i++) { (void) fprintf( AVS_fld_fileptr, "coord %d file=%s filetype=ascii offset=%d\n", (i + 1), xyz_filename, (i*2)); } for (i = 0; i < num_atom_maps; i++) { (void) fprintf( AVS_fld_fileptr, "label=%s-affinity\t# component label for variable %d\n", gridmap[i].type, (i + 1)); } /* i */ (void) fprintf( AVS_fld_fileptr, "label=Electrostatics\t# component label for variable %d\n", num_maps-2); (void) fprintf( AVS_fld_fileptr, "label=Desolvation\t# component label for variable %d\n", num_maps-1); if (floating_grid) { (void) fprintf( AVS_fld_fileptr, "label=Floating_Grid\t# component label for variable %d\n", num_maps); } (void) fprintf( AVS_fld_fileptr, "#\n# location of affinity grid files and how to read them\n#\n"); for (i = 0; i < num_atom_maps; i++) { (void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", (i + 1), gridmap[i].map_filename); } (void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_atom_maps + 1, gridmap[elecPE].map_filename); (void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_atom_maps + 2, gridmap[dsolvPE].map_filename); if (floating_grid) { (void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_maps, floating_grid_filename); } (void) fclose( AVS_fld_fileptr); #ifdef BOINCCOMPOUND boinc_fraction_done(0.1); #endif (void) fprintf( logFile, "\n\nCalculating Pairwise Interaction Energies\n"); (void) fprintf( logFile, "=========================================\n\n"); /************************************************** * do the map stuff here: * set up xA, xB, npb_r, npb_eps and hbonder * before this pt **************************************************/ if (use_vina_potential) { (void) fprintf( logFile, "Use vina potential is %d\n\n", use_vina_potential); } float map_Rij; //from autodock_vina_1_1_1/src/main.cpp,line 394 float wt_gauss1 = -0.035579; float wt_gauss2 = -0.005156; float wt_repulsion = 0.840245; float wt_hydrogen = -0.587439; float wt_hydrophobic = -0.035069; //C_H,F_H,Cl_H,Br_H,I_H // xs_vdw_radii from atom_constants.h now in read_parameter_library.cc //float C_H = 1.9;//C_P //float N_P = 1.8;//N_D,N_A,N_DA //float O_P = 1.7;//O_D,O_A,O_DA //float S_P = 2.0; //float P_P = 2.1; //float F_H = 1.5; //float Cl_H = 1.8; //float Br_H = 2.0; //float I_H = 2.2; //float Met_D = 1.2; //metal_donor:Mg,Mn,Zn,Ca,Fe,Cl,Br //float Met_non_ad = 1.75;//metal_non_ad:Cu,Fe,Na,K,Hg,Co,U,Cd,Ni double rddist; double delta_e = 0.0; // ia_dist // interatom_distance |.................| // interatom_distance - xs_radius(t1) -xs_radius(t2) .--|........|-----. // at1 at2 //vina distance from current gridpt to atom ia: xs_rad1 rddist xs_rad2 //0. process receptor to setup type[ia], coords[ia], xs_rad[ia] //1. setup map types //2. setup the energy_lookup tables //3. loop over all the maps //4. loop over all pts in current map_ia //5. loop over all the receptor atoms adding to this pt // rdist: interatom_distance from atom coords to current grid pt // rddist based on types: ia_dist - (xs_rad1 + xs_rad2) // e_attractive: // delta_e = rgauss1*exp(-((rddist)/0.5)**2) + rgauss2*exp(-((rddist-3.)/2.)**2); // energy_lookup[i][indx_r][ia] += delta_e // e_repulsive: // if (rddist<0.0){ // delta_e = rrepulsive*(rddist**2); // energy_lookup[i][indx_r][ia] += delta_e; // }; // e_hbond: // (1)set ihb from types; it is set to 1 if pair of types is suitable for hbond int. // ihb = 0; // if (ihb>0){ // if (rddist<0.7) // delta_e = 1*weight_hydrogen; // energy_lookup[i][indx_r][ia] += delta_e; // if ((-0.7xs_radius; //see read_parameter_library map_Rij = rec_parm->xs_radius; //see read_parameter_library //@@TODO@@: add SER-OG,THR-OG, TYR_OH: X(1.2) Cl_H(1.8),Br_H(2.0),I_H(2.2),Met_D(1.2) /* loop over distance index, indx_r, from 0 to NEINT (scaled NBC non-bond cutoff) */ /* GPF_MAP */ #ifdef DEBUG printf("%d-%d-building Rij=%6.3lf, map_Rij=%10.8f for %s %s\n",ia,i, Rij, map_Rij, gridmap[ia].type, ligand_types[ia]); (void) fprintf( logFile, "Calculating vina energies for %s-%s interactions (%d, %d).\n", gridmap[ia].type, receptor_types[i], ia, i ); #endif for (indx_r = 1; indx_r < NEINT; indx_r++) { r = angstrom(indx_r); // compute rddist: map_Rij rddist Rij // interatom_distance - xs_radius(t1) -xs_radius(t2) .--|........|-----. rddist = r - (map_Rij + Rij); //use rddist for computing the vina component energies //@@TODO@@: replace with functions from vina.. //attraction: delta_e = wt_gauss1 * exp(-pow(((rddist)/0.5),2)) + wt_gauss2 * exp(-pow(((rddist-3.)/2.),2)); //at distance 'indx_r': interaction of receptor atomtype 'ia' - ligand atomtype 'i' et.e_vdW_Hb[indx_r][i][ia] += delta_e; //repulsion if (rddist<0){ delta_e = wt_repulsion*pow(rddist,2); et.e_vdW_Hb[indx_r][i][ia] += delta_e; } //hbond if (gridmap[ia].hbonder[i]>0){ //check that ia-i must be hbonder #ifdef DEBUG printf(" processing gridmap= %d-hbonder i= %d\n",ia, i); #endif if (rddist<=0.7) { //what about EXACTLY 0.7? delta_e = 1*wt_hydrogen; et.e_vdW_Hb[indx_r][i][ia] += delta_e; } if ((-0.7=NDIEL) printf("indx_r>=%d %d\n", NDIEL, indx_r); else if(i>=NUM_RECEPTOR_TYPES) printf("i>=%d %d\n", NUM_RECEPTOR_TYPES,i); else if(ia>=MAX_MAPS) printf("ia>=%d %d\n", MAX_MAPS, ia); else et.e_vdW_Hb[indx_r][i][ia] = min(EINTCLAMP, (cA/rA - cB/rB)); if ( fabs(energy_lookup[i][indx_r][ia]-et.e_vdW_Hb[indx_r][i][ia])>0.01) \ printf("i=%d indx_r=%d ia = %d %lf != %lf\n",i, indx_r, ia, energy_lookup[i][indx_r][ia], et.e_vdW_Hb[indx_r][i][ia]); //assert( energy_lookup[i][indx_r][ia]==et.e_vdW_Hb[indx_r][i][ia]); } /*for each distance*/ energy_lookup[i][0][ia] = EINTCLAMP; energy_lookup[i][NEINT-1][ia] = 0.; et.e_vdW_Hb[0][i][ia] = EINTCLAMP; et.e_vdW_Hb[NEINT-1][i][ia] = 0.; /*PRINT OUT INITIAL VALUES before smoothing here (void) fprintf( logFile, "before smoothing\n r "); for (iat = 0; iat < receptor_types_ct; iat++) { (void) fprintf( logFile, " %s ", receptor_types[iat]); } (void) fprintf( logFile, "\n ___"); for (iat = 0; iat < receptor_types_ct; iat++) { (void) fprintf( logFile, " ________"); } (void) fprintf( logFile, "\n"); for (j = 0; j <= 500; j += 10) { (void) fprintf( logFile, "%4.1lf", angstrom(j)); for (iat = 0; iat < receptor_types_ct; iat++) { if(ET) (void) fprintf( logFile, (energy_lookup[iat][j][ia]<100000.)?"%9.2lf":"%9.2lg", energy_lookup[iat][j][ia]); else (void) fprintf( logFile, (et.e_vdW_Hb[j][iat][ia]<100000.)?"%9.2lf":"%9.2lg", et.e_vdW_Hb[j][iat][ia]); } (void) fprintf( logFile, "\n"); } (void) fprintf( logFile, "\n");*/ /* smooth with min function */ /* GPF_MAP */ /* Angstrom is divided by A_DIV in look-up table. */ /* Typical value of r_smooth is 0.5 Angstroms */ /* so i_smooth = 0.5 * 100. / 2 = 25 */ i_smooth = (int) (r_smooth*A_DIV/2.); if (i_smooth > 0) { for (indx_r = 1; indx_r < NEINT; indx_r++) { energy_smooth[indx_r] = 100000.; for (j = max(0, indx_r - i_smooth); j < min(NEINT, indx_r + i_smooth + 1); j++) { if (ET) energy_smooth[indx_r] = min(energy_smooth[indx_r], energy_lookup[i][j][ia]); else energy_smooth[indx_r] = min(energy_smooth[indx_r], et.e_vdW_Hb[j][i][ia]); } } for (indx_r = 1; indx_r < NEINT; indx_r++) { energy_lookup[i][indx_r][ia] = energy_smooth[indx_r]; //@@! et.e_vdW_Hb[indx_r][i][ia] = energy_smooth[indx_r]; } } /* endif smoothing */ } /* end regular autogrid potential */ } /* for i in receptor types: build energy table for this map */ /* * Print out a table, of distance versus energy... */ /* GPF_MAP */ (void) fprintf( logFile, "\n\nFinding the lowest pairwise interaction energy within %.1f Angstrom (\"smoothing\").\n\n r ", r_smooth); for (iat = 0; iat < receptor_types_ct; iat++) { (void) fprintf( logFile, " %s ", receptor_types[iat]); /*(void) fprintf( logFile, " %c ", receptor_atom_type_string[iat]);*/ } /* iat */ (void) fprintf( logFile, "\n ___"); for (iat = 0; iat < receptor_types_ct; iat++) { (void) fprintf( logFile, " ________"); } /* iat */ (void) fprintf( logFile, "\n"); for (j = 0; j <= min(500,NEINT); j += 10) { (void) fprintf( logFile, "%4.1lf", angstrom(j)); for (iat = 0; iat < receptor_types_ct; iat++) { if(ET) (void) fprintf( logFile, (energy_lookup[iat][j][ia]<100000.)?"%9.2lf":"%9.2lg", energy_lookup[iat][j][ia]); else (void) fprintf( logFile, (et.e_vdW_Hb[j][iat][ia]<100000.)?"%9.2lf":"%9.2lg", et.e_vdW_Hb[j][iat][ia]); } /* iat */ (void) fprintf( logFile, "\n"); } /* j */ (void) fprintf( logFile, "\n"); (void) fprintf( logFile, "\n\nEnergyTable:\n"); (void) fprintf( logFile, "Finding the lowest pairwise interaction energy within %.1f Angstrom (\"smoothing\").\n\n r ", r_smooth); for (iat = 0; iat < receptor_types_ct; iat++) { (void) fprintf( logFile, " %s ", receptor_types[iat]); /*(void) fprintf( logFile, " %c ", receptor_atom_type_string[iat]);*/ } /* iat */ (void) fprintf( logFile, "\n ___"); for (iat = 0; iat < receptor_types_ct; iat++) { (void) fprintf( logFile, " ________"); } /* iat */ (void) fprintf( logFile, "\n"); for (j = 0; j <= min(500,NEINT); j += 10) { (void) fprintf( logFile, "%4.1lf", angstrom(j)); for (iat = 0; iat < receptor_types_ct; iat++) { (void) fprintf( logFile, (et.e_vdW_Hb[j][iat][ia]<100000.)?"%9.2lf":"%9.2lg", et.e_vdW_Hb[j][iat][ia]); } /* iat */ (void) fprintf( logFile, "\n"); } /* j */ (void) fprintf( logFile, "\n"); } else { /* parsing for intnbp not needed for covalent maps */ (void) fprintf( logFile, "\nAny internal non-bonded parameters will be ignored for this map, since this is a covalent map.\n"); } /*end of else parsing intnbp*/ } /*end of loop over all the maps*/ /* exponential function for receptor and ligand desolvation */ /* note: the solvation term ranges beyond the non-bond cutoff * and will not be smoothed */ double sigma = 3.6; for (indx_r = 1; indx_r < MAX_DIST; indx_r++) { r = angstrom(indx_r); et.sol_fn[indx_r] = AD4.coeff_desolv * exp(-sq(r)/(2.*sq(sigma))); } /************************************************** * Loop over all RECEPTOR atoms to * calculate bond vectors for directional H-bonds **************************************************/ //setup the canned atom types here.... //at this point set up hydrogen, carbon, oxygen and nitrogen hydrogen = get_rec_index("HD"); nonHB_hydrogen = get_rec_index("H"); carbon = get_rec_index("C"); arom_carbon = get_rec_index("A"); oxygen = get_rec_index("OA"); nitrogen = get_rec_index("NA"); nonHB_nitrogen = get_rec_index("N"); sulphur = get_rec_index("SA"); nonHB_sulphur = get_rec_index("S"); if (not use_vina_potential){ /******************************************** * Start bond vector loop ********************************************/ for (ia=0; ia NH-> or OH-> */ /*if ((atom_type[ib] == nitrogen) || (atom_type[ib]==nonHB_nitrogen) ||(atom_type[ib] == oxygen)||(atom_type[ib] == sulphur)||(atom_type[ib]==nonHB_sulphur)) {*/ /* * Calculate the square of the N-H or O-H bond distance, rd2, * ib-ia ib-ia */ for (i = 0; i < XYZ; i++) { d[i] = coord[ia][i] - coord[ib][i]; } rd2 = sq( d[X] ) + sq( d[Y] ) + sq( d[Z]); /* * If ia & ib are less than 1.3 A apart -- they are covalently bonded, */ if (rd2 < 1.90) { /*INCREASED for H-S bonds*/ if (rd2 < APPROX_ZERO) { if (rd2 == 0.) { (void) sprintf ( message, "While calculating an H-O or H-N bond vector...\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia + 1, ib + 1); print_error( logFile, WARNING, message ); } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); /* * N-H: Set exponent rexp to 2 for m/m H-atom, */ /*if (atom_type[ib] == nitrogen) rexp[ia] = 2;*/ if ((atom_type[ib] != oxygen)&&(atom_type[ib] != sulphur)) rexp[ia] = 2; /* * O-H: Set exponent rexp to 4 for m/m H-atom, * and flag disordered hydroxyls */ if ((atom_type[ib] == oxygen)||(atom_type[ib] == sulphur)) { rexp[ia] = 4; if (disorder_h == TRUE) disorder[ia] = TRUE; } /* * Normalize the vector from ib to ia, N->H or O->H... */ for (i = 0; i < XYZ; i++) { rvector[ia][i] = d[i] * inv_rd; } /* * First O-H/N-H H-bond-donor found; Go on to next atom, */ break; } /* Found covalent bond. */ /*} Found NH or OH in receptor. */ } } /* Finished scanning for the NH or OH in receptor. */ /* * If 'ia' is an Oxygen atom, it could be a * RECEPTOR H_BOND ACCEPTOR, */ } else if (hbond[ia] == 5) { /*A2*/ /* * Scan from at most, (ia-20)th m/m atom, or ia-th (if ia<20) * to (ia + 5)th m/m-atom * determine number of atoms bonded to the oxygen */ nbond = 0; for ( ib = from; ib <= to; ib++) { if ( ib != ia ) { rd2 = 0.; for (i = 0; i < XYZ; i++) { dc[i] = coord[ia][i] - coord[ib][i]; rd2 += sq( dc[i]); } /* for (i = 0; i < XYZ; i++) { rd2 += sq(coord[ia][i] - coord[ib][i]); } */ if (((rd2 < 3.61) && ((atom_type[ib] != hydrogen)&&(atom_type[ib]!=nonHB_hydrogen))) || ((rd2 < 1.69) && ((atom_type[ib] == hydrogen)||(atom_type[ib]==nonHB_hydrogen)))) { if (nbond == 2) { (void) sprintf( message, "Found an H-bonding atom with three bonded atoms, atom serial number %d\n", ia + 1); print_error( logFile, WARNING, message ); } if (nbond == 1) { nbond = 2; i2 = ib; } if (nbond == 0) { nbond = 1; i1 = ib; } } } /* ( ib != ia ) */ } /*ib-loop*/ /* if no bonds, something is wrong */ if (nbond == 0) { (void) sprintf( message, "Oxygen atom found with no bonded atoms, atom serial number %d, atom_type %d\n", ia + 1, atom_type[ia]); print_error( logFile, WARNING, message ); } /* one bond: Carbonyl Oxygen O=C-X */ if (nbond == 1) { /* calculate normalized carbonyl bond vector rvector[ia][] */ rd2 = 0.; for (i = 0; i < XYZ; i++) { rvector[ia][i] = coord[ia][i]-coord[i1][i]; rd2 += sq(rvector[ia][i]); } if (rd2 < APPROX_ZERO) { if ((rd2 == 0.) && (warned == 'F')) { (void) sprintf ( message, "Attempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia + 1, i1 + 1); print_error( logFile, WARNING, message ); warned = 'T'; } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); for (i = 0; i < XYZ; i++) { rvector[ia][i] *= inv_rd; } /* find a second atom (i2) bonded to carbonyl carbon (i1) */ for ( i2 = from; i2 <= to; i2++) { if (( i2 != i1 ) && ( i2 != ia )) { rd2 = 0.; for (i = 0; i < XYZ; i++) { dc[i] = coord[i1][i] - coord[i2][i]; /*NEW*/ rd2 += sq( dc[i]); } if (((rd2 < 2.89) && (atom_type[i2] != hydrogen)) || ((rd2 < 1.69) && (atom_type[i2] == hydrogen))) { /* found one */ /* d[i] vector from carbon to second atom */ rd2 = 0.; for (i = 0; i < XYZ; i++) { d[i] = coord[i2][i]-coord[i1][i]; rd2 += sq( d[i]); } if (rd2 < APPROX_ZERO) { if ((rd2 == 0.) && (warned == 'F')) { (void) sprintf ( message, "Attempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", i1 + 1, i2 + 1); print_error( logFile, WARNING, message ); warned = 'T'; } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); for (i = 0; i < XYZ; i++) { d[i] *= inv_rd; } /* C=O cross C-X gives the lone pair plane normal */ rvector2[ia][0] = rvector[ia][1]*d[2] - rvector[ia][2]*d[1]; rvector2[ia][1] = rvector[ia][2]*d[0] - rvector[ia][0]*d[2]; rvector2[ia][2] = rvector[ia][0]*d[1] - rvector[ia][1]*d[0]; rd2 = 0.; for (i = 0; i < XYZ; i++) { rd2 += sq(rvector2[ia][i]); } if (rd2 < APPROX_ZERO) { if ((rd2 == 0.) && (warned == 'F')) { (void) sprintf ( message, "Attempt to divide by zero was just prevented.\n\n" ); print_error( logFile, WARNING, message ); warned = 'T'; } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); for (i = 0; i < XYZ; i++) { rvector2[ia][i] *= inv_rd; } } } }/*i2-loop*/ } /* endif nbond==1 */ /* two bonds: Hydroxyl or Ether Oxygen X1-O-X2 */ if (nbond == 2) { /* disordered hydroxyl */ if ( ((atom_type[i1] == hydrogen) || (atom_type[i2] == hydrogen)) && (atom_type[i1] != atom_type[i2]) && (disorder_h == TRUE) ) { if ((atom_type[i1] == carbon)||(atom_type[i1] == arom_carbon)) ib = i1; if ((atom_type[i2] == carbon)||(atom_type[i1] == arom_carbon)) ib = i2; disorder[ia] = TRUE; rd2 = 0.; for (i = 0; i < XYZ; i++) { rvector[ia][i] = coord[ia][i] - coord[ib][i]; rd2 += sq(rvector[ia][i]); } if (rd2 < APPROX_ZERO) { if ((rd2 == 0.) && (warned == 'F')) { (void) sprintf ( message, "Attempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia + 1, ib + 1); print_error( logFile, WARNING, message ); warned = 'T'; } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); for (i = 0; i < XYZ; i++) { rvector[ia][i] *= inv_rd; } } else { /* not a disordered hydroxyl */ /* normalized X1 to X2 vector, defines lone pair plane */ rd2 = 0.; for (i = 0; i < XYZ; i++) { rvector2[ia][i] = coord[i2][i] - coord[i1][i]; rd2 += sq(rvector2[ia][i]); } if (rd2 < APPROX_ZERO) { if ((rd2 == 0.) && (warned == 'F')) { (void) sprintf ( message, "Attempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", i1 + 1, i2 + 1); print_error( logFile, WARNING, message ); warned = 'T'; } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); for (i = 0; i < XYZ; i++) { rvector2[ia][i] *= inv_rd; } /* vector pointing between the lone pairs: ** front of the vector is the oxygen atom, ** X1->O vector dotted with normalized X1->X2 vector plus ** coords of X1 gives the point on the X1-X2 line for the ** back of the vector. */ rdot = 0.; for (i = 0; i < XYZ; i++) { rdot += (coord[ia][i] - coord[i1][i]) * rvector2[ia][i] ; } rd2 = 0.; for (i = 0; i < XYZ; i++) { rvector[ia][i] = coord[ia][i] - ( (rdot*rvector2[ia][i]) + coord[i1][i] ) ; rd2 += sq(rvector[ia][i]); } if (rd2 < APPROX_ZERO) { if ((rd2 == 0.) && (warned == 'F')) { (void) sprintf ( message, "Attempt to divide by zero was just prevented.\n\n" ); print_error( logFile, WARNING, message ); warned = 'T'; } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); for (i = 0; i < XYZ; i++) { rvector[ia][i] *= inv_rd; } } /* end disordered hydroxyl */ } /* end two bonds to Oxygen */ /* NEW Directional N Acceptor */ } else if (hbond[ia] == 4) {/*A1*/ /* ** Scan from at most, (ia-20)th m/m atom, or ia-th (if ia<20) ** to (ia+5)th m/m-atom ** determine number of atoms bonded to the oxygen */ nbond = 0; for ( ib = from; ib <= to; ib++) { if ( ib != ia ) { rd2 = 0.; for (i = 0; i < XYZ; i++) { dc[i] = coord[ia][i] - coord[ib][i]; rd2 += sq( dc[i] ); } /* for (i = 0; i < XYZ; i++) { rd2 += sq(coord[ia][i] - coord[ib][i]); } */ if (((rd2 < 2.89) && ((atom_type[ib] != hydrogen)&&(atom_type[ib]!=nonHB_hydrogen))) || ((rd2 < 1.69) && ((atom_type[ib] == hydrogen)||(atom_type[ib]==nonHB_hydrogen)))) { if (nbond == 2) { nbond = 3; i3 = ib; } if (nbond == 1) { nbond = 2; i2 = ib; } if (nbond == 0) { nbond = 1; i1 = ib; } } } /* ( ib != ia ) */ } /*ib-loop*/ /* if no bonds, something is wrong */ if (nbond == 0) { (void) sprintf( message, "Nitrogen atom found with no bonded atoms, atom serial number %d\n",ia); print_error( logFile, WARNING, message ); } /* one bond: Azide Nitrogen :N=C-X */ if (nbond == 1) { /* calculate normalized N=C bond vector rvector[ia][] */ rd2 = 0.; for (i = 0; i < XYZ; i++) { rvector[ia][i] = coord[ia][i]-coord[i1][i]; rd2 += sq(rvector[ia][i]); } if (rd2 < APPROX_ZERO) { if ((rd2 == 0.) && (warned == 'F')) { (void) sprintf ( message, "Attempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia, ib); print_error( logFile, WARNING, message ); warned = 'T'; } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); for (i = 0; i < XYZ; i++) { rvector[ia][i] *= inv_rd; } } /* endif nbond==1 */ /* two bonds: X1-N=X2 */ if (nbond == 2) { /* normalized vector from Nitrogen to midpoint between X1 and X2 */ rd2 = 0.; for (i = 0; i < XYZ; i++) { rvector[ia][i] = coord[ia][i]-(coord[i2][i]+coord[i1][i])/2.; rd2 += sq(rvector[ia][i]); } if (rd2 < APPROX_ZERO) { if ((rd2 == 0.) && (warned == 'F')) { (void) sprintf ( message, "Attempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia, ib); print_error( logFile, WARNING, message ); warned = 'T'; } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); for (i = 0; i < XYZ; i++) { rvector[ia][i] *= inv_rd; } } /* end two bonds for nitrogen*/ /* three bonds: X1,X2,X3 */ if (nbond == 3) { /* normalized vector from Nitrogen to midpoint between X1, X2, and X3 */ rd2 = 0.; for (i = 0; i < XYZ; i++) { rvector[ia][i] = coord[ia][i]-(coord[i1][i]+coord[i2][i]+coord[i3][i])/3.; rd2 += sq(rvector[ia][i]); } if (rd2 < APPROX_ZERO) { if ((rd2 == 0.) && (warned == 'F')) { (void) sprintf ( message, "Attempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia, ib); print_error( logFile, WARNING, message ); warned = 'T'; } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); for (i = 0; i < XYZ; i++) { rvector[ia][i] *= inv_rd; } } /* end three bonds for Nitrogen */ /* endNEW directional N Acceptor */ } /* end test for atom type */ } /* Do Next receptor atom... */ /******************************************** * End bond vector loop ********************************************/ } /* not use_vina_potential*/ for (k = 0; k < num_atom_maps + 1; k++) { gridmap[k].energy_max = (double)-BIG; gridmap[k].energy_min = (double)BIG; } (void) fprintf( logFile, "Beginning grid calculations.\n"); (void) fprintf( logFile, "\nCalculating %d grids over %d elements, around %d receptor atoms.\n\n", num_maps, num_grid_points_per_map, num_receptor_atoms); (void) fflush( logFile); /*____________________________________________________________________________ * Write out the correct grid_data '.fld' file_name at the head of each map * file, to avoid centering errors in subsequent dockings... * AutoDock can then check to see if the center of each map matches that * specified in its parameter file... *____________________________________________________________________________*/ /*change num_atom_maps +1 to num_atom_maps + 2 for new dsolvPE map*/ //for (k = 0; k < num_atom_maps+2; k++) { for (k = 0; k < num_maps; k++) { (void) fprintf( gridmap[k].map_fileptr, "GRID_PARAMETER_FILE %s\n", grid_param_fn ); (void) fprintf( gridmap[k].map_fileptr, "GRID_DATA_FILE %s\n", AVS_fld_filename); (void) fprintf( gridmap[k].map_fileptr, "MACROMOLECULE %s\n", receptor_filename); (void) fprintf( gridmap[k].map_fileptr, "SPACING %.3lf\n", spacing); (void) fprintf( gridmap[k].map_fileptr, "NELEMENTS %d %d %d\n", nelements[X], nelements[Y], nelements[Z]); (void) fprintf( gridmap[k].map_fileptr, "CENTER %.3lf %.3lf %.3lf\n", center[X], center[Y], center[Z]); } if (floating_grid) { (void) fprintf( floating_grid_fileptr, "GRID_PARAMETER_FILE %s\n", grid_param_fn ); (void) fprintf( floating_grid_fileptr, "GRID_DATA_FILE %s\n", AVS_fld_filename); (void) fprintf( floating_grid_fileptr, "MACROMOLECULE %s\n", receptor_filename); (void) fprintf( floating_grid_fileptr, "SPACING %.3lf\n", spacing); (void) fprintf( floating_grid_fileptr, "NELEMENTS %d %d %d\n", nelements[X], nelements[Y], nelements[Z]); (void) fprintf( floating_grid_fileptr, "CENTER %.3lf %.3lf %.3lf\n", center[X], center[Y], center[Z]); } (void) fprintf( logFile, " Percent Estimated Time Time/this plane\n"); (void) fprintf( logFile, "XY-plane Z-coord Done Remaining Real, User, System\n"); (void) fprintf( logFile, " /Ang /sec /sec\n"); (void) fprintf( logFile, "________ ________ ________ ______________ __________________________\n\n"); /* * Iterate over all grid points, Z( Y ( X ) ) (X is fastest)... */ ic = 0; ctr = 0; for (icoord[Z] = -ne[Z]; icoord[Z] <= ne[Z]; icoord[Z]++) { /* * c[0:2] contains the current grid point. */ c[Z] = ((double)icoord[Z]) * spacing; grd_start = times( &tms_grd_start); for (icoord[Y] = -ne[Y]; icoord[Y] <= ne[Y]; icoord[Y]++) { c[Y] = ((double)icoord[Y]) * spacing; for (icoord[X] = -ne[X]; icoord[X] <= ne[X]; icoord[X]++) { c[X] = ((double)icoord[X]) * spacing; //for (j = 0; j < num_atom_maps + 2; j++) { for (j = 0; j < num_maps ; j++) { if (gridmap[j].is_covalent == TRUE) { /* Calculate the distance from the current * grid point, c, to the covalent attachment point, covpos */ for (ii = 0; ii < XYZ; ii++) { d[ii] = covpos[ii] - c[ii]; } rcov = hypotenuse( d[X], d[Y], d[Z] ); rcov = rcov / covhalfwidth; if (rcov < APPROX_ZERO) { rcov = APPROX_ZERO; } gridmap[j].energy = covbarrier * (1. - exp(ln_half * rcov * rcov)); } else { gridmap[j].energy = 0.; /*used to initialize to 'constant'for this gridmap*/ } /* is not covalent */ } if (floating_grid) { r_min = BIG; } if (not use_vina_potential){ //if vina_potential skip hbond stuff /* Initialize Min Hbond variables for each new point*/ for (map_index = 0; map_index < num_atom_maps; map_index++){ hbondmin[map_index] = 999999.; hbondmax[map_index] = -999999.; hbondflag[map_index] = FALSE; } /* NEW2: Find Closest Hbond */ rmin=999999.; closestH=0; for (ia = 0; ia < num_receptor_atoms; ia++) { if ((hbond[ia]==1)||(hbond[ia]==2)) {/*DS or D1*/ for (i = 0; i < XYZ; i++) { d[i] = coord[ia][i] - c[i]; } r = hypotenuse( d[X],d[Y],d[Z] ); if (r < rmin) { rmin = r; closestH = ia; } } /* Hydrogen test */ } /* ia loop */ /* END NEW2: Find Min Hbond */ }/* not use_vina_potential*/ /* * Do all Receptor (protein, DNA, etc.) atoms... */ for (ia = 0; ia < num_receptor_atoms; ia++) { /* * Get distance, r, from current grid point, c, to this receptor atom, coord, */ for (i = 0; i < XYZ; i++) { d[i] = coord[ia][i] - c[i]; } r = hypotenuse( d[X], d[Y], d[Z]); if (r < APPROX_ZERO) { r = APPROX_ZERO; } inv_r = 1./r; inv_rmax = 1./max(r, 0.5); for (i = 0; i < XYZ; i++) { d[i] *= inv_r; } /* make sure both lookup indices are in the tables */ indx_r = min(lookup(r), MD_1); int indx_n = min(indx_r, NEINT-1); if (floating_grid) { /* Calculate the so-called "Floating Grid"... */ r_min = min(r, r_min); } /* elecPE is the next-to-last last grid map, i.e. electrostatics */ /* if use_vina_potential, electPE is 0 */ if (not use_vina_potential) { if (dddiel) { /* Distance-dependent dielectric... */ /*gridmap[elecPE].energy += charge[ia] * inv_r * et.r_epsilon_fn[indx_r];*/ /*apply the estat forcefield coefficient/weight here */ if(ET) gridmap[elecPE].energy += charge[ia] * inv_rmax * epsilon[indx_r] * AD4.coeff_estat; else gridmap[elecPE].energy += charge[ia] * inv_rmax * et.r_epsilon_fn[indx_r] * AD4.coeff_estat; } else { /* Constant dielectric... */ /*gridmap[elecPE].energy += charge[ia] * inv_r * invdielcal;*/ gridmap[elecPE].energy += charge[ia] * inv_rmax * invdielcal * AD4.coeff_estat; } /* * If distance from grid point to atom ia is too large, * or if atom is a disordered hydrogen, * add nothing to the grid-point's non-bond energy; * just continue to next atom... */ if ( r > NBC) { continue; /* onto the next atom... */ } if ((atom_type[ia] == hydrogen) && (disorder[ia] == TRUE)) { continue; /* onto the next atom... */ } } /*not use_vina_potential*/ if (not use_vina_potential){ /*** racc = rdon = 1.; ***/ racc = 1.; rdon = 1.; /* NEW2 Hramp ramps in Hbond acceptor probes */ Hramp = 1.; /* END NEW2 Hramp ramps in Hbond acceptor probes */ if (hbond[ia] == 2) {/*D1*/ /* * ia-th receptor atom = Hydrogen ( 4 = H ) * => receptor H-bond donor, OH or NH. * calculate racc for H-bond ACCEPTOR PROBES at this grid pt. * ==== ====================== */ cos_theta = 0.; /* * d[] = Unit vector from current grid pt to ia_th m/m atom. * cos_theta = d dot rvector == cos(angle) subtended. */ for (i = 0; i < XYZ; i++) { cos_theta -= d[i] * rvector[ia][i]; } if (cos_theta <= 0.) { /* * H->current-grid-pt vector >= 90 degrees from * N->H or O->H vector, */ racc = 0.; } else { /* * racc = [cos(theta)]^2.0 for N-H * racc = [cos(theta)]^4.0 for O-H, */ switch( rexp[ia] ) { case 1: default: racc = cos_theta; break; case 2: racc = cos_theta*cos_theta; break; case 4: tmp = cos_theta*cos_theta; racc = tmp*tmp; break; } /* racc = pow( cos_theta, (double)rexp[ia]); */ /* NEW2 calculate dot product of bond vector with bond vector of best hbond */ if (ia == closestH) { Hramp = 1.; } else { cos_theta = 0.; for (i = 0; i < XYZ; i++) { cos_theta += rvector[closestH][i] * rvector[ia][i]; } cos_theta = min(cos_theta, 1.0); cos_theta = max(cos_theta, -1.0); theta = acos(cos_theta); Hramp = 0.5-0.5*cos(theta * 120./90.); } /* ia test for closestH */ /* END NEW2 calculate dot product of bond vector with bond vector of best hbond */ } /* endif (atom_type[ia] == hydrogen) */ } else if (hbond[ia] == 4) {/*A1*/ /* NEW Directional N acceptor */ /* ** ia-th macromolecule atom = Nitrogen ( 4 = H ) ** calculate rdon for H-bond Donor PROBES at this grid pt. ** ==== ====================== */ cos_theta = 0.; /* ** d[] = Unit vector from current grid pt to ia_th m/m atom. ** cos_theta = d dot rvector == cos(angle) subtended. */ for (i = 0; i < XYZ; i++) { cos_theta -= d[i] * rvector[ia][i]; } if (cos_theta <= 0.) { /* ** H->current-grid-pt vector >= 90 degrees from ** X->N vector, */ rdon = 0.; } else { /* ** racc = [cos(theta)]^2.0 for H->N */ rdon = cos_theta*cos_theta; } /* endif (atom_type[ia] == nitrogen) */ /* end NEW Directional N acceptor */ } else if ((hbond[ia] == 5) && (disorder[ia] == FALSE)) {/*A2*/ /* ** ia-th receptor atom = Oxygen ** => receptor H-bond acceptor, oxygen. */ rdon = 0.; /* check to see that probe is in front of oxygen, not behind */ cos_theta = 0.; for (i = 0; i < XYZ; i++) { cos_theta -= d[i] * rvector[ia][i]; } /* ** t0 is the angle out of the lone pair plane, calculated ** as 90 deg - acos (vector to grid point DOT lone pair ** plane normal) */ t0 = 0.; for (i = 0; i < XYZ; i++) { t0 += d[i] * rvector2[ia][i]; } if (t0 > 1.) { t0 = 1.; /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value greater than 1.\n", t0); print_error( logFile, WARNING, message );Feb2012*/ } else if (t0 < -1.) { t0 = -1.; /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value less than -1.\n", t0); print_error( logFile, WARNING, message );Feb2012*/ } t0 = PI_halved - acos(t0); /* ** ti is the angle in the lone pair plane, away from the ** vector between the lone pairs, ** calculated as (grid vector CROSS lone pair plane normal) ** DOT C=O vector - 90 deg */ cross[0] = d[1] * rvector2[ia][2] - d[2] * rvector2[ia][1]; cross[1] = d[2] * rvector2[ia][0] - d[0] * rvector2[ia][2]; cross[2] = d[0] * rvector2[ia][1] - d[1] * rvector2[ia][0]; rd2 = sq(cross[0]) + sq(cross[1]) + sq(cross[2]); if (rd2 < APPROX_ZERO) { if ((rd2 == 0.) && (warned == 'F')) { (void) sprintf ( message, "Attempt to divide by zero was just prevented.\n\n" ); print_error( logFile, WARNING, message ); warned = 'T'; } rd2 = APPROX_ZERO; } inv_rd = 1./sqrt(rd2); ti = 0.; for (i = 0; i < XYZ; i++) { ti += cross[i] * inv_rd * rvector[ia][i]; } /* rdon expressions from Goodford */ rdon = 0.; if (cos_theta >= 0.) { if (ti > 1.) { ti = 1.; /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value greater than 1.\n", ti); print_error( logFile, WARNING, message );Feb2012*/ } else if (ti < -1.) { ti = -1.; /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value less than -1.\n", ti); print_error( logFile, WARNING, message );Feb2012*/ } ti = acos(ti) - PI_halved; if (ti < 0.) { ti = -ti; } /* the 2.0*ti can be replaced by (ti + ti) in: rdon = (0.9 + 0.1*sin(2.0*ti))*cos(t0);*/ rdon = (0.9 + 0.1*sin(ti + ti))*cos(t0); } else if (cos_theta >= -0.34202) { /* 0.34202 = cos (100 deg) */ rdon = 562.25*pow(0.116978 - sq(cos_theta), 3.)*cos(t0); } /* endif atom_type == oxygen, not disordered */ } else if ((hbond[ia] == 5) && (disorder[ia] == TRUE)) {/*A2*/ /* cylindrically disordered hydroxyl */ cos_theta = 0.; for (i = 0; i < XYZ; i++) { cos_theta -= d[i] * rvector[ia][i]; } if (cos_theta > 1.) { cos_theta = 1.; /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value greater than 1.\n", cos_theta); print_error( logFile, WARNING, message );Feb2012*/ } else if (cos_theta < -1.) { cos_theta = -1.; /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value less than -1.\n", cos_theta); print_error( logFile, WARNING, message );Feb2012*/ } theta = acos(cos_theta); racc = 0.; rdon = 0.; if (theta <= 1.24791 + PI_halved) { /* 1.24791 rad = 180 deg minus C-O-H bond angle, ** 108.5 deg */ rdon = pow(cos(theta - 1.24791), 4.); racc = rdon; } } /* end atom_type tests used to set rdon and racc */ }//end not use_vina_potential /* * For each probe atom-type, * Sum pairwise interactions between each probe * at this grid point (c[0:2]) * and the current receptor atom, ia... */ for (map_index = 0; map_index < num_atom_maps; map_index++) { /* We do not want to change the current energy value * for any covalent maps, make sure iscovalent is * false... */ maptypeptr = gridmap[map_index].type; if (gridmap[map_index].is_covalent == FALSE) { if ((not use_vina_potential) && (gridmap[map_index].is_hbonder == TRUE)) { /* current map_index PROBE forms H-bonds... */ /* rsph ramps in angular dependence for distances with negative energy */ if(ET) rsph = energy_lookup[atom_type[ia]][indx_n][map_index]/100.; else rsph = et.e_vdW_Hb[indx_n][atom_type[ia]][map_index]/100.; rsph = max(rsph, 0.); rsph = min(rsph, 1.); if ((gridmap[map_index].hbond==3||gridmap[map_index].hbond==5) /*AS or A2*/ &&(hbond[ia]==1||hbond[ia]==2)){/*DS or D1*/ /* PROBE can be an H-BOND ACCEPTOR, */ if (disorder[ia] == FALSE ) { if (ET) gridmap[map_index].energy += energy_lookup[atom_type[ia]][indx_n][map_index] * Hramp * (racc + (1. - racc)*rsph); else gridmap[map_index].energy += et.e_vdW_Hb[indx_n][atom_type[ia]][map_index] * Hramp * (racc + (1. - racc)*rsph); } else { if (ET) gridmap[map_index].energy += energy_lookup[hydrogen][max(0, indx_n - 110)][map_index] * Hramp * (racc + (1. - racc)*rsph); else gridmap[map_index].energy += et.e_vdW_Hb[max(0, indx_n - 110)][hydrogen][map_index] * Hramp * (racc + (1. - racc)*rsph); } } else if ((gridmap[map_index].hbond==4) /*A1*/ &&(hbond[ia]==1||hbond[ia]==2)) { /*DS,D1*/ if (ET) hbondmin[map_index] = min( hbondmin[map_index],energy_lookup[atom_type[ia]][indx_n][map_index] * (racc+(1.-racc)*rsph)); else hbondmin[map_index] = min( hbondmin[map_index],et.e_vdW_Hb[indx_n][atom_type[ia]][map_index] * (racc+(1.-racc)*rsph)); if (ET) hbondmax[map_index] = max( hbondmax[map_index],energy_lookup[atom_type[ia]][indx_n][map_index] * (racc+(1.-racc)*rsph)); else hbondmax[map_index] = max( hbondmax[map_index],et.e_vdW_Hb[indx_n][atom_type[ia]][map_index] * (racc+(1.-racc)*rsph)); hbondflag[map_index] = TRUE; } else if ((gridmap[map_index].hbond==1||gridmap[map_index].hbond==2)&& (hbond[ia]>2)){/*DS,D1 vs AS,A1,A2*/ /* PROBE is H-BOND DONOR, */ if (ET) temp_hbond_enrg = energy_lookup[atom_type[ia]][indx_n][map_index] * (rdon + (1. - rdon)*rsph); else temp_hbond_enrg = et.e_vdW_Hb[indx_n][atom_type[ia]][map_index] * (rdon + (1. - rdon)*rsph); hbondmin[map_index] = min( hbondmin[map_index], temp_hbond_enrg); hbondmax[map_index] = max( hbondmax[map_index], temp_hbond_enrg); hbondflag[map_index] = TRUE; } else { /* hbonder PROBE-ia cannot form a H-bond..., */ if (ET) gridmap[map_index].energy += energy_lookup[atom_type[ia]][indx_n][map_index]; else gridmap[map_index].energy += et.e_vdW_Hb[indx_n][atom_type[ia]][map_index]; } } else { /*end of is_hbonder*/ /* PROBE does not form H-bonds..., */ if (ET) gridmap[map_index].energy += energy_lookup[atom_type[ia]][indx_n][map_index]; else gridmap[map_index].energy += et.e_vdW_Hb[indx_n][atom_type[ia]][map_index]; }/* end hbonder tests */ if (not use_vina_potential){ /* add desolvation energy */ /* forcefield desolv coefficient/weight in sol_fn*/ gridmap[map_index].energy += gridmap[map_index].solpar_probe * vol[ia]*et.sol_fn[indx_r] + (solpar[ia]+solpar_q*fabs(charge[ia]))*gridmap[map_index].vol_probe*et.sol_fn[indx_r]; } } /* is not covalent */ }/* end of loop over all map_index values */ if (not use_vina_potential){ gridmap[dsolvPE].energy += solpar_q * vol[ia] * et.sol_fn[indx_r]; } }/* ia loop, over all receptor atoms... */ /* adjust maps of hydrogen-bonding atoms by adding largest and * smallest interaction of all 'pair-wise' interactions with receptor atoms */ if (not use_vina_potential){ for (map_index = 0; map_index < num_atom_maps; map_index++) { if (hbondflag[map_index]) { gridmap[map_index].energy += hbondmin[map_index]; gridmap[map_index].energy += hbondmax[map_index]; }; } } /* * O U T P U T . . . * * Now output this grid point's energies to the maps: * */ /*2 includes new dsolvPE*/ //for (k = 0; k < num_atom_maps+2; k++) { for (k = 0; k < num_maps; k++) { if (!problem_wrt) { if (fabs(gridmap[k].energy) < PRECISION) { fprintf_retval = fprintf(gridmap[k].map_fileptr, "0.\n"); } else { fprintf_retval = fprintf(gridmap[k].map_fileptr, "%.3f\n", (float)round3dp(gridmap[k].energy)); } if (fprintf_retval < 0) { problem_wrt = TRUE; } } gridmap[k].energy_max = max(gridmap[k].energy_max, gridmap[k].energy); gridmap[k].energy_min = min(gridmap[k].energy_min, gridmap[k].energy); } if (floating_grid) { if ((!problem_wrt)&&(fprintf(floating_grid_fileptr, "%.3f\n", (float)round3dp(r_min)) < 0)) { problem_wrt = TRUE; } } ctr++; } /* icoord[X] loop */ } /* icoord[Y] loop */ if (problem_wrt) { (void) sprintf( message, "Problems writing grid maps - there may not be enough disk space.\n"); print_error( logFile, WARNING, message ); } grd_end = times( &tms_grd_end); ++nDone; timeRemaining = (float)(grd_end - grd_start) * idct * (float)(n1[Z] - nDone); (void) fprintf( logFile, " %6d %8.3lf %5.1lf%% ", icoord[Z], cgridmin[Z] + c[Z], percentdone*(double)++ic); prHMSfixed( timeRemaining); (void) fprintf( logFile, " "); timesys( grd_end - grd_start, &tms_grd_start, &tms_grd_end); (void) fflush( logFile); } /* icoord[Z] loop */ #ifdef BOINCCOMPOUND boinc_fraction_done(0.9); #endif /*____________________________________________________________________________ * Print a summary of extrema-values from the atomic-affinity and * electrostatics grid-maps, *____________________________________________________________________________*/ (void) fprintf(logFile, "\nGrid\tAtom\tMinimum \tMaximum\n"); (void) fprintf(logFile, "Map \tType\tEnergy \tEnergy \n"); (void) fprintf(logFile, "\t\t(kcal/mol)\t(kcal/mol)\n"); (void) fprintf(logFile, "____\t____\t_____________\t_____________\n"); for (i = 0; i < num_atom_maps; i++) { (void) fprintf( logFile, " %d\t %s\t %6.2lf\t%9.2le\n", i + 1, gridmap[i].type, gridmap[i].energy_min, gridmap[i].energy_max); } if (not use_vina_potential){ (void) fprintf( logFile, " %d\t %c\t %6.2lf\t%9.2le\tElectrostatic Potential\n", num_atom_maps + 1, 'e', gridmap[elecPE].energy_min, gridmap[i].energy_max); (void) fprintf( logFile, " %d\t %c\t %6.2lf\t%9.2le\tDesolvation Potential\n", num_atom_maps + 2, 'd', gridmap[dsolvPE].energy_min, gridmap[i+1].energy_max); (void) fprintf( logFile, "\n\n * Note: Every pairwise-atomic interaction was clamped at %.2f\n\n", EINTCLAMP); } /* * Close all files, ************************************************************ */ //for (i = 0; i < num_atom_maps+2; i++) { for (i = 0; i < num_maps; i++) { (void) fclose( gridmap[i].map_fileptr); } if (floating_grid) { (void) fclose(floating_grid_fileptr); } /* Free up the memory allocated to the gridmap objects... */ free(gridmap); (void) fprintf( logFile, "\n%s: Successful Completion.\n", programname); // do not tinker with this, used by ADT and by automated tests job_end = times( &tms_job_end); timesyshms( job_end - job_start, &tms_job_start, &tms_job_end); (void) fclose( logFile); #ifdef BOINCCOMPOUND boinc_fraction_done(1.); #endif #ifdef BOINC boinc_finish(0); /* should not return */ #endif return EXIT_SUCCESS; // POSIX, defined in stdlib.h } /* * End of main function. */ static int get_rec_index(const char key[]) { ParameterEntry * found_parm; found_parm = apm_find(key); if (found_parm != NULL) return found_parm->rec_index; return -1; } static int get_map_index(const char key[]) { ParameterEntry * found_parm; found_parm = apm_find(key); if (found_parm != NULL) return found_parm->map_index; return -1; } #ifdef BOINC /* Dummy graphics API entry points. * This app does not do graphics, but it still must provide these callbacks. */ void app_graphics_render(int xs, int ys, double time_of_day) {} void app_graphics_reread_prefs(){} void boinc_app_mouse_move(int x, int y, bool left, bool middle, bool right ){} void boinc_app_mouse_button(int x, int y, int which, bool is_down){} void boinc_app_key_press(int wParam, int lParam){} void boinc_app_key_release(int wParam, int lParam){} #endif /* Windows entry point WinMain() */ #ifdef NOTNEEDED #ifdef _WIN32 /******************************************************* * Windows: Unix applications begin with main() while Windows applications * begin with WinMain, so this just makes WinMain() process the command line * and then invoke main() */ int WINAPI WinMain(HINSTANCE hInst, HINSTANCE hPrevInst, LPSTR Args, int WinMode) { LPSTR command_line; char* argv[100]; int argc; command_line = GetCommandLine(); argc = parse_command_line( command_line, argv ); return main(argc, argv); } #endif #endif /* * EOF */ src/autogrid/makecheck0000777000017400001520000000127012042076153013277 0ustar mpmgl#! /bin/bash # script to run AutoGrid automated tests (if "make" is not available) # usage: (from source directory): cd $ARCHOSV; ../makecheck # # $Id: makecheck,v 1.2 2012/10/24 23:40:27 mp Exp $ # echo "Running the Python test_autogrid4.py unit-tests on ../autogrid4" outputdir=`pwd` ;\ umask 0 ;\ test -d $outputdir/Tests || mkdir $outputdir/Tests ;\ chmod a+w $outputdir/Tests/*;\ cp ../Tests/*.py $outputdir/Tests;\ cp ../Tests/*.gpf $outputdir/Tests;\ cp ../Tests/*.dat $outputdir/Tests;\ cp ../Tests/*.pdbqt $outputdir/Tests;\ cp ../Tests/*.map* $outputdir/Tests;\ chmod a+w $outputdir/Tests/*;\ cd $outputdir/Tests;\ python ./test_autogrid4.py -d . -e ../autogrid4 -o . src/autogrid/parameters.h0000444000017400001520000000431611460334653013755 0ustar mpmgl/* $Id: parameters.h,v 1.5 2010/10/22 16:19:55 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _PARAMETERS_H #define _PARAMETERS_H /* ______________________________________________________________________________ ** Parameter Dictionary */ #define MAX_NUM_AUTOGRID_TYPES 100 #define MAX_LEN_AUTOGRID_TYPE 7 enum hbond_type { NON, DS, D1, AS, A1, A2 }; /* hbonding character: */ typedef struct parameter_entry { // was "parm_info" in earlier AutoGrid 4 code char autogrid_type[MAX_LEN_AUTOGRID_TYPE + 1]; /* autogrid_type is based on babel_types assigned by PyBabel */ double Rij; /* Lennard-Jones equilibrium separation */ double epsij; /* Lennard-Jones energy well-depth */ double xs_radius; /* AutoDock vina xs_vdw_radius */ double vol; /* solvation volume */ double solpar; /* solvation parameter */ hbond_type hbond; /* hbonding character: NON: none, DS: spherical donor D1: directional donor AS: spherical acceptor A1: acceptor of 1 directional hbond A2: acceptor of 2 directional hbonds */ double Rij_hb; /* 12-10 Lennard-Jones equilibrium separation */ double epsij_hb; /* 12-10 Lennard-Jones energy well-depth */ int rec_index; /* used to set up receptor atom_types */ int map_index; /* used to set up map atom_types */ int bond_index; /* used to set up bonds; corresponds to the enum in mdist.h */ } ParameterEntry; #endif /* EOF */ src/autogrid/parm.h0000444000017400001520000000365411201136617012546 0ustar mpmgl/* $Id: parm.h,v 1.3 2009/05/08 23:17:35 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #define C3 0 #define C2 1 #define C1 2 #define Cac 3 #define Cpl 4 #define N3pl 5 #define Nox 6 #define N3 7 #define Ntr 8 #define Npl 9 #define N1 10 #define Nam 11 #define O3 12 #define O2 13 #define Om 14 #define S3pl 15 #define S3 16 #define S2 17 #define Sac 18 #define Sox 19 #define S 20 #define HC 21 #define H 22 #define P3 23 #define Pac 24 #define Pox 25 #define B 26 #define Bac 27 #define Box 28 #define Al 29 #define As 30 #define Be 31 #define Br 32 #define Ca 33 #define Cl 34 #define Cu 35 #define Fl 36 #define Fe 37 #define Ge 38 #define I 39 #define K 40 #define Li 41 #define Mg 42 #define Mn 43 #define Na 44 #define Ni 45 #define Pb 46 #define Si 47 #define Zn 48 #define num_atom_types 49 #define num_hbnd_types 16 extern float get_Rij(int type1, int type2); extern float get_epsij(int type1, int type2); src/autogrid/parsetypes.cpp0000444000017400001520000000726311201136617014341 0ustar mpmgl/* $Id: parsetypes.cpp,v 1.5 2009/05/08 23:17:35 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include #include #include "autogrid.h" int parsetypes(char * line, char *words[], int maxwords) /*utility func for parsing types*/ { /******************************************************************************/ /* Name: parsetypes */ /* Function: Parse the AutoGrid types lines */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 02/01/95 (1-feb-1995) */ /*----------------------------------------------------------------------------*/ /* Inputs: line, array of pointers, cut-off number of words */ /* Returns: integer, number of types found. */ /* Globals: none. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 06/02/03 RH Entered code. */ /******************************************************************************/ char *char_ptr = line; int num_types = 0; /*flag for first word which is always a keyword*/ int found_keyword = 0; int index = 0; while(1) { /*skip spaces*/ while(isspace(*char_ptr)){ char_ptr++; index++; }; /*done parsing when get eol 'null' character*/ /* could get null after a space*/ if (*char_ptr == '\0'){ /*return number of 'types' found*/ return num_types; }; /* the first word is the keyword not a type*/ if(found_keyword==0){ found_keyword++; } else { /*words is a list of indicies of beginning of 1 or 2 char types*/ words[num_types++] = char_ptr; }; /*once in a type, skip possible 2nd characters up to a space or null * character*/ while(!isspace(*char_ptr) && *char_ptr!='\0'){ char_ptr++; index++; }; /*done parsing when get eol 'null' character*/ /* could get null after a character*/ if(*char_ptr=='\0'){ return num_types; }; /*make each 'type' a null terminated string*/ *char_ptr++ = '\0'; index++; /*if there are too many types, return*/ if(num_types >=maxwords){ return num_types; }; } } /* EOF */ src/autogrid/prHMSfixed.cpp0000444000017400001520000000100310616445016014142 0ustar mpmgl#include #include "autogrid.h" extern FILE *logFile; void prHMSfixed( float t ) { int h, m; float T, s; float hrs = 3600., min = 60.; h = (int) (t/hrs); T = t - h*hrs; m = (int) (T/min); s = T - m*min; if (h == 0) { if (m == 0) fprintf(logFile, " %5.2fs", s ); else fprintf(logFile, " %2dm %05.2fs", m, s ); } else { fprintf(logFile, "%2dh %02dm %05.2fs", h, m, s ); } } /* EOF */ src/autogrid/prototypes.h0000555000017400001520000000275611744153734014057 0ustar mpmgl/* $Id: prototypes.h,v 1.11 2012/04/20 03:28:28 mp Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include #include "parameters.h" void banner( char * version_num ); int setflags( int argc, char **argv, char * version_num ); ParameterEntry * apm_find( const char key[] ); void apm_enter( const char key[], ParameterEntry value ); int check_size( int nelements, char axischar ); int gpfparser( char line[LINE_LEN] ); int main( int argc, char **argv ); int parsetypes(char * line, char *words[], int maxwords); void prHMSfixed( float t ); void printdate( FILE *fp, int flag ); void printhms( float t ); int strindex( char s[], char t[] ); /* EOF */ src/autogrid/ranlib.h0000444000017400001520000000473311201136617013055 0ustar mpmgl/* $Id: ranlib.h,v 1.4 2009/05/08 23:17:35 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ /* Prototypes for all user accessible RANLIB routines */ #ifndef _RANLIB_H #define _RANLIB_H #include "typedefs.h" extern void advnst(FourByteLong k); extern Real genbet(Real aa,Real bb); extern Real genchi(Real df); extern Real genexp(Real av); extern Real genf(Real dfn, Real dfd); extern Real gengam(Real a,Real r); extern void genmn(Real *parm,Real *x,Real *work); extern void genmul(FourByteLong n,Real *p,FourByteLong ncat,FourByteLong *ix); extern Real gennch(Real df,Real xnonc); extern Real gennf(Real dfn, Real dfd, Real xnonc); extern Real gennor(Real av,Real sd); extern void genprm(FourByteLong *iarray,int larray); extern Real genunf(Real low,Real high); extern void getsd(FourByteLong *iseed1,FourByteLong *iseed2); extern void gscgn(FourByteLong getset,FourByteLong *g); extern FourByteLong ignbin(FourByteLong n,Real pp); extern FourByteLong ignnbn(FourByteLong n,Real p); extern FourByteLong ignlgi(void); extern FourByteLong ignpoi(Real mu); extern FourByteLong ignuin(FourByteLong low,FourByteLong high); extern void initgn(FourByteLong isdtyp); extern FourByteLong mltmod(FourByteLong a,FourByteLong s,FourByteLong m); extern void phrtsd(char* phrase,FourByteLong* seed1,FourByteLong* seed2); extern Real ranf(void); extern void setall(FourByteLong iseed1,FourByteLong iseed2); extern void setant(FourByteLong qvalue); extern void setgmn(Real *meanv,Real *covm,FourByteLong p,Real *parm); extern void setsd(FourByteLong iseed1,FourByteLong iseed2); extern Real sexpo(void); extern Real sgamma(Real a); extern Real snorm(void); extern Real rcauchy(Real, Real); extern Real scauchy1(void); #endif src/autogrid/setflags.cpp0000555000017400001520000001614311745612061013757 0ustar mpmgl/* $Id: setflags.cpp,v 1.16 2012/04/24 20:59:29 mp Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include #include #include "autogrid.h" #include #include // POSIX definitions of EXIT_SUCCESS and EXIT_FAILURE extern FILE *GPF; extern FILE *logFile; extern char *programname; static char AutoGridHelp[] = "\t-p parameter_filename\n\t\t\t-l log_filename\n\t\t\t-d (increment debug level)\n\t\t\t-h (display this message)\n\t\t\t--version (print version information, copyright, and license)\n"; extern char grid_param_fn[]; extern int debug; /*----------------------------------------------------------------------------*/ int setflags( int argc, char **argv, char *version ) /*----------------------------------------------------------------------------*/ /******************************************************************************/ /* Name: setflags */ /* Function: read flags from argv; return argindex of first non arg. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Matthew Morris, TSRI. */ /* (Adapted from code supplied by Bruce Duncan, TSRI.) */ /* Date: 06/11/92 */ /*----------------------------------------------------------------------------*/ /* Inputs: argc,argv,version */ /* Returns: argindex */ /* Globals: *GPF; */ /* *logFile; */ /* *programname; */ /* grid_param_fn[]; */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 06/11/92 GMM Modified for Autogrid flags: */ /* -p = Parameter filename; */ /* -l = Log filename; */ /* -o = Use old PDBq format (q in columns 55-61) */ /* 04/01/93 GMM Created for use in makefile. */ /******************************************************************************/ { int argindex; /*----------------------------------------------------------------------------*/ /* Initialize */ /*----------------------------------------------------------------------------*/ argindex = 1; programname = argv[0]; GPF = stdin; logFile = stdout; /*----------------------------------------------------------------------------*/ /* Loop over arguments */ /*----------------------------------------------------------------------------*/ while((argc > 1) && (argv[1][0] == '-')){ if (argv[1][1] == '-') argv[1]++; switch(argv[1][1]){ #ifdef FOO case 'n': ncount = atoi(argv[2]); argv++; argc--; argindex++; break; #endif case 'd': debug++; break; case 'u': case 'h': fprintf(stdout, "usage: AutoGrid %s\n", AutoGridHelp); exit(EXIT_SUCCESS); break; case 'l': if (argc < 3){ fprintf(stderr, "\n%s: Sorry, -l requires a filename.\n\t%s\n", programname, AutoGridHelp); exit(EXIT_FAILURE); } if ( (logFile = ad_fopen(argv[2], "w")) == NULL ) { fprintf(stderr, "\n%s: Sorry, I can't create the log file \"%s\"\n", programname, argv[2]); fprintf(stderr, "\n%s: Unsuccessful Completion.\n\n", programname); exit(EXIT_FAILURE); } argv++; argc--; argindex++; break; case 'p': if (argc < 3){ fprintf(stderr, "\n%s: Sorry, -p requires a filename.\n\t%s\n", programname, AutoGridHelp); exit(EXIT_FAILURE); } strncpy(grid_param_fn, argv[2], PATH_MAX); grid_param_fn[PATH_MAX-1] = '\0'; if ( (GPF = ad_fopen(argv[2], "r")) == NULL ) { fprintf(stderr, "\n%s: Sorry, I can't find or open Grid Parameter File \"%s\"\n", programname, argv[2]); fprintf(stderr, "\n%s: Unsuccessful Completion.\n\n", programname); exit(EXIT_FAILURE); } argv++; argc--; argindex++; break; case 'v': fprintf(stdout, "AutoGrid %-8s\n", version); fprintf(stdout, " Copyright (C) 2009 The Scripps Research Institute.\n"); // GNU BEGIN (see maintenance script update_license_de-GNU) fprintf(stdout, " License GPLv2+: GNU GPL version 2 or later \n"); fprintf(stdout, " This is free software: you are free to change and redistribute it.\n"); // GNU END (see maintenance script update_license_de-GNU) fprintf(stdout, " There is NO WARRANTY, to the extent permitted by law.\n"); exit(EXIT_SUCCESS); break; default: fprintf(stderr,"%s: unknown switch -%c\n",programname,argv[1][1]); exit(EXIT_FAILURE); break; } argindex++; argc--; argv++; } //no gpf specified and input is terminal, very likely an error if (GPF==stdin && isatty(fileno(stdin))){ fprintf(stdout, "usage: AutoGrid %s\n", AutoGridHelp); exit(EXIT_FAILURE); } return(argindex); } /*----------------------------------------------------------------------------*/ /* EOF. */ /*----------------------------------------------------------------------------*/ src/autogrid/strindex.cpp0000444000017400001520000000513411201136617013775 0ustar mpmgl/* $Id: strindex.cpp,v 1.6 2009/05/08 23:17:35 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include "autogrid.h" /*----------------------------------------------------------------------------*/ int strindex( char s[], char t[]) /*----------------------------------------------------------------------------*/ /******************************************************************************/ /* Name: strindex */ /* Function: return index of t in s, -1 if none. */ /*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ /*----------------------------------------------------------------------------*/ /* Author: Garrett Morris, The Scripps Research Institute */ /* Date: 30/11/92 */ /*----------------------------------------------------------------------------*/ /* Inputs: s,t */ /* Returns: i, index of t in s, -1 if not found. */ /* Globals: none. */ /*----------------------------------------------------------------------------*/ /* Modification Record */ /* Date Inits Comments */ /* 30/11/92 GMM Entered code. */ /******************************************************************************/ { int i,c1,c2; for (i=0; s[i] != '\0'; i++) { for (c1=i, c2=0; s[c1]==t[c2] && t[c2]!='\0'; c1++, c2++) ; if (c2>0 && t[c2]=='\0') return( i ); } return( -1 ); } /* EOF */ src/autogrid/times.h0000444000017400001520000000370111201136617012721 0ustar mpmgl/* $Id: times.h,v 1.3 2009/05/08 23:17:35 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. All Rights Reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include struct tms { clock_t tms_utime; // CPU time used in executing the instructions of the calling process. clock_t tms_stime; // CPU time used by the system on behalf of the calling process. clock_t tms_cutime; // sum of the tms_utime values and the tms_cutime values of all terminated child processes of the calling process, whose status has been reported to the parent process by wait or waitpid; see section Process Completion. In other words, it represents the total CPU time used in executing the instructions of all the terminated child processes of the calling process, excluding child processes which have not yet been reported by wait or waitpid. clock_t tms_cstime; // similar to tms_cutime, but represents the total CPU time used by the system on behalf of all the terminated child processes of the calling process. // All of the times are given in clock ticks. These are absolute values; in a newly created process, they are all zero. See section Creating a Process. }; extern clock_t times (struct tms *buffer); // end src/autogrid/typedefs.h0000444000017400001520000000507211201136617013426 0ustar mpmgl/* $Id: typedefs.h,v 1.5 2009/05/08 23:17:35 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #ifndef _TYPEDEFS_H #define _TYPEDEFS_H /****************************************************************************** * Name: typedefs.h * * Function: Defines types used in Molecular Applications. * *Copyright (C) 2009 The Scripps Research Institute. All rights reserved. *----------------------------------------------------------------------------* * Author: Garrett Matthew Morris, The Scripps Research Institute * * Date: JAN/18/2003 * *----------------------------------------------------------------------------* * Inputs: none * * Returns: nothing * * Globals: none * *----------------------------------------------------------------------------* * Modification Record * * Date Inits Comments * * 01/18/03 GMM This header added * ******************************************************************************/ #ifdef USE_INT_AS_LONG typedef int FourByteLong; typedef unsigned int UnsignedFourByteLong; #else typedef long FourByteLong; typedef unsigned long UnsignedFourByteLong; #endif #ifdef USE_DOUBLE typedef double Real; #else typedef float Real; #endif #ifdef USE_VELOCITY_ENGINE typedef union { vector float vec; float elements[4]; } Float4; #endif #endif /* EOF */ src/autogrid/util.cpp0000444000017400001520000000466411201136617013121 0ustar mpmgl/* $Id: util.cpp,v 1.3 2009/05/08 23:17:35 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. All Rights Reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include "util.h" // take a string containing some space separated words. // return an array of pointers to the null-terminated words. // Modifies the string arg. // Returns argc // TODO: use strtok here #define NOT_IN_TOKEN 0 #define IN_SINGLE_QUOTED_TOKEN 1 #define IN_DOUBLE_QUOTED_TOKEN 2 #define IN_UNQUOTED_TOKEN 3 int parse_command_line(char* p, char** argv) { int state = NOT_IN_TOKEN; int argc=0; while (*p) { switch(state) { case NOT_IN_TOKEN: if (isspace(*p)) { } else if (*p == '\'') { p++; argv[argc++] = p; state = IN_SINGLE_QUOTED_TOKEN; break; } else if (*p == '\"') { p++; argv[argc++] = p; state = IN_DOUBLE_QUOTED_TOKEN; break; } else { argv[argc++] = p; state = IN_UNQUOTED_TOKEN; } break; case IN_SINGLE_QUOTED_TOKEN: if (*p == '\'') { *p = 0; state = NOT_IN_TOKEN; } break; case IN_DOUBLE_QUOTED_TOKEN: if (*p == '\"') { *p = 0; state = NOT_IN_TOKEN; } break; case IN_UNQUOTED_TOKEN: if (isspace(*p)) { *p = 0; state = NOT_IN_TOKEN; } break; } p++; } argv[argc] = 0; return argc; } src/autogrid/util.h0000444000017400001520000000210311201136617012550 0ustar mpmgl/* $Id: util.h,v 1.3 2009/05/08 23:17:35 rhuey Exp $ AutoGrid Copyright (C) 2009 The Scripps Research Institute. All rights reserved. All Rights Reserved. AutoGrid is a Trade Mark of The Scripps Research Institute. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ #include #include #include #include #include #include extern int parse_command_line( char *, char ** ); src/autogrid/Tests/0002777000017400001520000000000012062465443012550 5ustar mpmglsrc/autogrid/Tests/AD4.1_bound.dat0000444000017400001520000001553311745633742015145 0ustar mpmgl# $Id: AD4.1_bound.dat,v 1.2 2012/04/24 23:31:46 mp Exp $ # # AutoDock # # Copyright (C) 1989-2007, Garrett M. Morris, David S. Goodsell, Ruth Huey, Arthur J. Olson, # All Rights Reserved. # # AutoDock is a Trade Mark of The Scripps Research Institute. # # This program is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 2 # of the License, or (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. # AutoDock Linear Free Energy Model Coefficients and Energetic Parameters # Version 4.1 Bound # $Revision: 1.2 $ # FE_unbound_model is used to specify how the internal energy of the # ligand should be treated when estimating the free energy of binding, # and can be set to one of the following strings: # unbound_same_as_bound, extended, or compact # unbound_same_as_bound -- this assumes the internal energy of the ligand is the # same before and after binding. # extended -- this assumes the internal energy of the ligand is that of an # extended conformation when unbound. # compact -- this assumes the internal energy of the ligand is that of a # compact conformation when unbound. #FE_unbound_model unbound_same_as_bound # AutoDock 4 free energy coefficients with respect to original (AD2) energetic parameters # This model assumes that the bound and unbound conformations are the same. # See Table 3 in Huey,Morris,Olson&Goodsell (2007) J Comput Chem 28: 1145-1152. # # Free Energy Coefficient # ------ FE_coeff_vdW 0.1662 FE_coeff_hbond 0.1209 FE_coeff_estat 0.1406 FE_coeff_desolv 0.1322 FE_coeff_tors 0.2983 # AutoDock 4 Energy Parameters # - Atomic solvation volumes and parameters # - Unweighted vdW and Unweighted H-bond Well Depths # # - Atom Types # - Rii = sum of vdW radii of two like atoms (in Angstrom) # - epsii = vdW well depth (in Kcal/mol) # - vol = atomic solvation volume (in Angstrom^3) # - solpar = atomic solvation parameter # - Rij_hb = H-bond radius of the heteroatom in contact with a hydrogen (in Angstrom) # - epsij_hb = well depth of H-bond (in Kcal/mol) # - hbond = integer indicating type of H-bonding atom (0=no H-bond) # - rec_index = initialised to -1, but later on holds count of how many of this atom type are in receptor # - map_index = initialised to -1, but later on holds the index of the AutoGrid map # - bond_index = used in AutoDock to detect bonds; see "mdist.h", enum {C,N,O,H,XX,P,S} # # - To obtain the Rij value for non H-bonding atoms, calculate the # arithmetic mean of the Rii values for the two atom types. # Rij = (Rii + Rjj) / 2 # # - To obtain the epsij value for non H-bonding atoms, calculate the # geometric mean of the epsii values for the two atom types. # epsij = sqrt( epsii * epsjj ) # # - Note that the Rij_hb value is non-zero for heteroatoms only, and zero for H atoms; # to obtain the length of an H-bond, look up Rij_hb for the heteroatom only; # this is combined with the Rii value for H in the receptor, in AutoGrid. # For example, the Rij_hb for OA-HD H-bonds will be (1.9 + 1.0) Angstrom, # and the weighted epsij_hb will be 5.0 kcal/mol * FE_coeff_hbond. # # Atom Rii Rij_hb rec_index # Type epsii solpar epsij_hb map_index # vol hbond bond_index # -- ---- ----- ------- -------- --- --- - -- -- -- atom_par H 2.00 0.020 0.0000 0.00051 0.0 0.0 0 -1 -1 3 # Non H-bonding Hydrogen atom_par HD 2.00 0.020 0.0000 0.00051 0.0 0.0 2 -1 -1 3 # Donor 1 H-bond Hydrogen atom_par HS 2.00 0.020 0.0000 0.00051 0.0 0.0 1 -1 -1 3 # Donor S Spherical Hydrogen atom_par C 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding Aliphatic Carbon atom_par A 4.00 0.150 33.5103 -0.00052 0.0 0.0 0 -1 -1 0 # Non H-bonding Aromatic Carbon atom_par N 3.50 0.160 22.4493 -0.00162 0.0 0.0 0 -1 -1 1 # Non H-bonding Nitrogen atom_par NA 3.50 0.160 22.4493 -0.00162 1.9 5.0 4 -1 -1 1 # Acceptor 1 H-bond Nitrogen atom_par NS 3.50 0.160 22.4493 -0.00162 1.9 5.0 3 -1 -1 1 # Acceptor S Spherical Nitrogen atom_par OA 3.20 0.200 17.1573 -0.00251 1.9 5.0 5 -1 -1 2 # Acceptor 2 H-bonds Oxygen atom_par OS 3.20 0.200 17.1573 -0.00251 1.9 5.0 3 -1 -1 2 # Acceptor S Spherical Oxygen atom_par F 3.09 0.080 15.4480 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Fluorine atom_par Mg 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesium atom_par MG 1.30 0.875 1.5600 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Magnesium atom_par P 4.20 0.200 38.7924 -0.00110 0.0 0.0 0 -1 -1 5 # Non H-bonding Phosphorus atom_par SA 4.00 0.200 33.5103 -0.00214 2.5 1.0 5 -1 -1 6 # Acceptor 2 H-bonds Sulphur atom_par S 4.00 0.200 33.5103 -0.00214 0.0 0.0 0 -1 -1 6 # Non H-bonding Sulphur atom_par Cl 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorine atom_par CL 4.09 0.276 35.8235 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Chlorine atom_par Ca 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calcium atom_par CA 1.98 0.550 2.7700 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Calcium atom_par Mn 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganese atom_par MN 1.30 0.875 2.1400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Manganese atom_par Fe 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iron atom_par FE 1.30 0.010 1.8400 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iron atom_par Zn 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zinc atom_par ZN 1.48 0.550 1.7000 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Zinc atom_par Br 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Bromine atom_par BR 4.33 0.389 42.5661 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Bromine atom_par I 4.72 0.550 55.0585 -0.00110 0.0 0.0 0 -1 -1 4 # Non H-bonding Iodine atom_par Z 4.00 0.150 33.5103 -0.00143 0.0 0.0 0 -1 -1 0 # Non H-bonding covalent map src/autogrid/Tests/hsg1.pdbqt0000444000017400001520000043773010055677355014463 0ustar mpmglATOM 1 N PRO A 1 -5.322 -15.656 -12.341 1.00 38.10 0.017 N ATOM 2 HN1 PRO A 1 -4.966 -15.751 -11.390 1.00 0.00 0.333 HD ATOM 3 HN2 PRO A 1 -5.934 -16.471 -12.304 1.00 0.00 0.333 HD ATOM 4 CA PRO A 1 -4.275 -15.710 -13.408 1.00 40.62 0.142 C ATOM 5 C PRO A 1 -2.894 -15.457 -12.807 1.00 42.64 0.526 C ATOM 6 O PRO A 1 -2.786 -15.054 -11.648 1.00 43.40 -0.500 OA ATOM 7 CB PRO A 1 -4.563 -14.653 -14.478 1.00 37.87 -0.001 C ATOM 8 CG PRO A 1 -5.364 -13.649 -13.775 1.00 38.40 0.036 C ATOM 9 CD PRO A 1 -6.004 -14.394 -12.612 1.00 38.74 0.113 C ATOM 10 N GLN A 2 -1.851 -15.719 -13.593 1.00 41.76 -0.520 N ATOM 11 HN GLN A 2 -2.001 -16.245 -14.454 1.00 0.00 0.248 HD ATOM 12 CA GLN A 2 -0.499 -15.277 -13.261 1.00 41.30 0.210 C ATOM 13 C GLN A 2 -0.126 -14.171 -14.241 1.00 41.38 0.526 C ATOM 14 O GLN A 2 0.119 -14.403 -15.431 1.00 43.09 -0.500 OA ATOM 15 CB GLN A 2 0.514 -16.420 -13.341 1.00 40.81 0.053 C ATOM 16 CG GLN A 2 1.948 -15.969 -13.139 1.00 46.61 -0.043 C ATOM 17 CD GLN A 2 2.913 -17.121 -12.899 1.00 50.36 0.675 C ATOM 18 OE1 GLN A 2 3.841 -17.354 -13.685 1.00 53.89 -0.470 OA ATOM 19 NE2 GLN A 2 2.745 -17.805 -11.770 1.00 51.46 -0.867 N ATOM 20 1HE2 GLN A 2 3.392 -18.577 -11.609 1.00 0.00 0.344 HD ATOM 21 2HE2 GLN A 2 1.981 -17.613 -11.123 1.00 0.00 0.344 HD ATOM 22 N ILE A 3 -0.120 -12.957 -13.728 1.00 37.80 -0.520 N ATOM 23 HN ILE A 3 -0.318 -12.836 -12.735 1.00 0.00 0.248 HD ATOM 24 CA ILE A 3 0.155 -11.812 -14.523 1.00 34.13 0.199 C ATOM 25 C ILE A 3 1.656 -11.510 -14.442 1.00 33.19 0.526 C ATOM 26 O ILE A 3 2.224 -11.420 -13.364 1.00 32.74 -0.500 OA ATOM 27 CB ILE A 3 -0.728 -10.667 -14.015 1.00 34.34 0.030 C ATOM 28 CG1 ILE A 3 -2.193 -10.995 -14.336 1.00 33.95 0.017 C ATOM 29 CG2 ILE A 3 -0.290 -9.350 -14.617 1.00 33.06 0.001 C ATOM 30 CD1 ILE A 3 -3.185 -9.996 -13.813 1.00 32.50 -0.001 C ATOM 31 N THR A 4 2.310 -11.450 -15.596 1.00 31.65 -0.520 N ATOM 32 HN THR A 4 1.827 -11.718 -16.453 1.00 0.00 0.248 HD ATOM 33 CA THR A 4 3.710 -11.009 -15.675 1.00 30.14 0.268 C ATOM 34 C THR A 4 3.752 -9.488 -15.830 1.00 29.74 0.526 C ATOM 35 O THR A 4 2.706 -8.829 -16.034 1.00 27.88 -0.500 OA ATOM 36 CB THR A 4 4.430 -11.638 -16.892 1.00 29.24 0.211 C ATOM 37 OG1 THR A 4 3.671 -11.323 -18.066 1.00 27.60 -0.550 OA ATOM 38 HG1 THR A 4 3.599 -10.379 -18.146 1.00 0.00 0.310 HD ATOM 39 CG2 THR A 4 4.546 -13.153 -16.763 1.00 26.26 0.007 C ATOM 40 N LEU A 5 4.953 -8.932 -15.724 1.00 29.27 -0.520 N ATOM 41 HN LEU A 5 5.780 -9.527 -15.766 1.00 0.00 0.248 HD ATOM 42 CA LEU A 5 5.123 -7.489 -15.548 1.00 30.12 0.204 C ATOM 43 C LEU A 5 5.960 -6.837 -16.678 1.00 32.98 0.526 C ATOM 44 O LEU A 5 6.503 -5.734 -16.518 1.00 32.32 -0.500 OA ATOM 45 CB LEU A 5 5.764 -7.193 -14.176 1.00 26.21 0.016 C ATOM 46 CG LEU A 5 4.924 -7.646 -12.976 1.00 24.56 0.054 C ATOM 47 CD1 LEU A 5 5.732 -7.536 -11.679 1.00 20.74 -0.014 C ATOM 48 CD2 LEU A 5 3.639 -6.843 -12.942 1.00 21.87 -0.014 C ATOM 49 N TRP A 6 6.039 -7.517 -17.821 1.00 31.52 -0.520 N ATOM 50 HN TRP A 6 5.674 -8.469 -17.854 1.00 0.00 0.248 HD ATOM 51 CA TRP A 6 6.625 -6.952 -19.016 1.00 30.82 0.248 C ATOM 52 C TRP A 6 5.803 -5.776 -19.538 1.00 31.90 0.526 C ATOM 53 O TRP A 6 6.367 -4.817 -20.053 1.00 33.26 -0.500 OA ATOM 54 CB TRP A 6 6.784 -8.028 -20.085 1.00 28.66 0.020 C ATOM 55 AG TRP A 6 7.588 -9.261 -19.681 1.00 26.42 0.046 A ATOM 56 AD1 TRP A 6 7.106 -10.526 -19.428 1.00 28.49 0.117 A ATOM 57 AD2 TRP A 6 9.027 -9.373 -19.640 1.00 28.47 -0.275 A ATOM 58 NE1 TRP A 6 8.166 -11.395 -19.221 1.00 29.88 -0.330 N ATOM 59 HE1 TRP A 6 8.075 -12.390 -19.014 1.00 0.00 0.294 HD ATOM 60 AE2 TRP A 6 9.341 -10.730 -19.334 1.00 28.86 0.000 A ATOM 61 CE3 TRP A 6 10.099 -8.470 -19.831 1.00 25.06 0.145 C ATOM 62 AZ2 TRP A 6 10.658 -11.175 -19.187 1.00 32.14 0.029 A ATOM 63 AZ3 TRP A 6 11.378 -8.917 -19.706 1.00 27.41 -0.082 A ATOM 64 AH2 TRP A 6 11.664 -10.266 -19.370 1.00 30.03 0.034 A ATOM 65 N GLN A 7 4.483 -5.831 -19.384 1.00 33.01 -0.520 N ATOM 66 HN GLN A 7 4.067 -6.706 -19.064 1.00 0.00 0.248 HD ATOM 67 CA GLN A 7 3.591 -4.686 -19.654 1.00 32.37 0.210 C ATOM 68 C GLN A 7 2.988 -4.174 -18.337 1.00 29.95 0.526 C ATOM 69 O GLN A 7 3.050 -4.843 -17.329 1.00 26.55 -0.500 OA ATOM 70 CB GLN A 7 2.451 -5.113 -20.586 1.00 38.12 0.053 C ATOM 71 CG GLN A 7 2.902 -5.643 -21.959 1.00 48.91 -0.043 C ATOM 72 CD GLN A 7 2.871 -7.192 -22.060 1.00 59.75 0.675 C ATOM 73 OE1 GLN A 7 1.823 -7.844 -21.830 1.00 61.83 -0.470 OA ATOM 74 NE2 GLN A 7 4.008 -7.774 -22.472 1.00 59.99 -0.867 N ATOM 75 1HE2 GLN A 7 3.988 -8.792 -22.538 1.00 0.00 0.344 HD ATOM 76 2HE2 GLN A 7 4.859 -7.244 -22.659 1.00 0.00 0.344 HD ATOM 77 N ARG A 8 2.386 -2.991 -18.327 1.00 27.34 -0.520 N ATOM 78 HN ARG A 8 2.471 -2.370 -19.132 1.00 0.00 0.248 HD ATOM 79 CA ARG A 8 1.594 -2.573 -17.153 1.00 29.87 0.237 C ATOM 80 C ARG A 8 0.517 -3.610 -16.794 1.00 31.94 0.526 C ATOM 81 O ARG A 8 -0.231 -4.053 -17.669 1.00 33.83 -0.500 OA ATOM 82 CB ARG A 8 0.909 -1.217 -17.386 1.00 28.16 0.049 C ATOM 83 CG ARG A 8 1.853 -0.042 -17.647 1.00 27.47 0.058 C ATOM 84 CD ARG A 8 1.092 1.300 -17.564 1.00 25.45 0.111 C ATOM 85 NE ARG A 8 1.992 2.432 -17.375 1.00 23.06 -0.493 N ATOM 86 HE ARG A 8 2.930 2.234 -17.026 1.00 0.00 0.294 HD ATOM 87 CZ ARG A 8 1.684 3.705 -17.623 1.00 28.80 0.814 C ATOM 88 NH1 ARG A 8 0.462 4.052 -17.989 1.00 30.95 -0.634 N ATOM 89 1HH1 ARG A 8 0.226 5.026 -18.179 1.00 0.00 0.361 HD ATOM 90 2HH1 ARG A 8 -0.253 3.329 -18.071 1.00 0.00 0.361 HD ATOM 91 NH2 ARG A 8 2.610 4.641 -17.517 1.00 26.02 -0.634 N ATOM 92 1HH2 ARG A 8 2.374 5.615 -17.707 1.00 0.00 0.361 HD ATOM 93 2HH2 ARG A 8 3.553 4.373 -17.235 1.00 0.00 0.361 HD ATOM 94 N PRO A 9 0.285 -3.854 -15.492 1.00 30.21 -0.257 N ATOM 95 CA PRO A 9 -0.660 -4.947 -15.202 1.00 29.48 0.112 C ATOM 96 C PRO A 9 -2.114 -4.476 -15.210 1.00 29.45 0.526 C ATOM 97 O PRO A 9 -2.721 -4.299 -14.147 1.00 28.45 -0.500 OA ATOM 98 CB PRO A 9 -0.255 -5.451 -13.823 1.00 27.88 -0.001 C ATOM 99 CG PRO A 9 0.588 -4.338 -13.225 1.00 28.12 0.036 C ATOM 100 CD PRO A 9 1.177 -3.566 -14.352 1.00 31.64 0.084 C ATOM 101 N LEU A 10 -2.649 -4.241 -16.404 1.00 28.83 -0.520 N ATOM 102 HN LEU A 10 -2.090 -4.443 -17.233 1.00 0.00 0.248 HD ATOM 103 CA LEU A 10 -3.995 -3.709 -16.591 1.00 31.57 0.204 C ATOM 104 C LEU A 10 -4.990 -4.860 -16.714 1.00 30.48 0.526 C ATOM 105 O LEU A 10 -4.767 -5.784 -17.486 1.00 31.00 -0.500 OA ATOM 106 CB LEU A 10 -4.042 -2.814 -17.854 1.00 31.09 0.016 C ATOM 107 CG LEU A 10 -3.458 -1.403 -17.670 1.00 35.91 0.054 C ATOM 108 CD1 LEU A 10 -2.828 -0.857 -18.954 1.00 40.15 -0.014 C ATOM 109 CD2 LEU A 10 -4.561 -0.473 -17.257 1.00 40.51 -0.014 C ATOM 110 N VAL A 11 -6.064 -4.813 -15.933 1.00 30.80 -0.520 N ATOM 111 HN VAL A 11 -6.121 -4.083 -15.223 1.00 0.00 0.248 HD ATOM 112 CA VAL A 11 -7.170 -5.768 -16.050 1.00 30.14 0.201 C ATOM 113 C VAL A 11 -8.498 -5.017 -16.153 1.00 33.13 0.526 C ATOM 114 O VAL A 11 -8.538 -3.770 -15.981 1.00 34.48 -0.500 OA ATOM 115 CB VAL A 11 -7.248 -6.668 -14.822 1.00 27.12 0.033 C ATOM 116 CG1 VAL A 11 -5.942 -7.464 -14.683 1.00 28.48 0.006 C ATOM 117 CG2 VAL A 11 -7.487 -5.841 -13.593 1.00 26.29 0.006 C ATOM 118 N THR A 12 -9.591 -5.755 -16.406 1.00 32.34 -0.520 N ATOM 119 HN THR A 12 -9.491 -6.759 -16.557 1.00 0.00 0.248 HD ATOM 120 CA THR A 12 -10.934 -5.147 -16.470 1.00 32.56 0.268 C ATOM 121 C THR A 12 -11.629 -5.200 -15.120 1.00 33.07 0.526 C ATOM 122 O THR A 12 -11.669 -6.242 -14.458 1.00 33.62 -0.500 OA ATOM 123 CB THR A 12 -11.845 -5.825 -17.533 1.00 33.81 0.211 C ATOM 124 OG1 THR A 12 -11.126 -5.994 -18.767 1.00 40.47 -0.550 OA ATOM 125 HG1 THR A 12 -11.682 -6.408 -19.416 1.00 0.00 0.310 HD ATOM 126 CG2 THR A 12 -13.041 -4.954 -17.811 1.00 34.22 0.007 C ATOM 127 N ILE A 13 -12.127 -4.058 -14.680 1.00 31.84 -0.520 N ATOM 128 HN ILE A 13 -11.929 -3.188 -15.174 1.00 0.00 0.248 HD ATOM 129 CA ILE A 13 -12.959 -4.050 -13.488 1.00 32.26 0.199 C ATOM 130 C ILE A 13 -14.371 -3.605 -13.839 1.00 33.69 0.526 C ATOM 131 O ILE A 13 -14.631 -3.111 -14.931 1.00 30.43 -0.500 OA ATOM 132 CB ILE A 13 -12.366 -3.106 -12.361 1.00 32.80 0.030 C ATOM 133 CG1 ILE A 13 -12.425 -1.626 -12.809 1.00 31.81 0.017 C ATOM 134 CG2 ILE A 13 -10.940 -3.546 -12.043 1.00 27.69 0.001 C ATOM 135 CD1 ILE A 13 -12.651 -0.625 -11.668 1.00 32.46 -0.001 C ATOM 136 N LYS A 14 -15.293 -3.826 -12.910 1.00 36.78 -0.520 N ATOM 137 HN LYS A 14 -15.018 -4.307 -12.053 1.00 0.00 0.248 HD ATOM 138 CA LYS A 14 -16.686 -3.409 -13.064 1.00 38.20 0.227 C ATOM 139 C LYS A 14 -17.084 -2.770 -11.754 1.00 37.51 0.526 C ATOM 140 O LYS A 14 -16.922 -3.371 -10.685 1.00 33.78 -0.500 OA ATOM 141 CB LYS A 14 -17.584 -4.615 -13.331 1.00 43.07 0.039 C ATOM 142 CG LYS A 14 -19.031 -4.255 -13.649 1.00 50.67 0.053 C ATOM 143 CD LYS A 14 -19.966 -5.450 -13.501 1.00 56.97 0.048 C ATOM 144 CE LYS A 14 -19.959 -6.376 -14.739 1.00 62.89 0.218 C ATOM 145 NZ LYS A 14 -20.486 -7.780 -14.449 1.00 69.50 -0.272 N ATOM 146 HZ1 LYS A 14 -20.481 -8.391 -15.266 1.00 0.00 0.311 HD ATOM 147 HZ2 LYS A 14 -21.417 -7.738 -14.034 1.00 0.00 0.311 HD ATOM 148 HZ3 LYS A 14 -19.975 -8.206 -13.676 1.00 0.00 0.311 HD ATOM 149 N ILE A 15 -17.547 -1.532 -11.841 1.00 40.26 -0.520 N ATOM 150 HN ILE A 15 -17.558 -1.079 -12.755 1.00 0.00 0.248 HD ATOM 151 CA ILE A 15 -18.041 -0.788 -10.689 1.00 46.34 0.199 C ATOM 152 C ILE A 15 -19.214 0.021 -11.236 1.00 49.77 0.526 C ATOM 153 O ILE A 15 -19.193 0.449 -12.388 1.00 52.38 -0.500 OA ATOM 154 CB ILE A 15 -16.924 0.174 -10.120 1.00 45.04 0.030 C ATOM 155 CG1 ILE A 15 -17.478 1.044 -9.004 1.00 46.91 0.017 C ATOM 156 CG2 ILE A 15 -16.364 1.072 -11.211 1.00 47.78 0.001 C ATOM 157 CD1 ILE A 15 -16.403 1.793 -8.225 1.00 50.24 -0.001 C ATOM 158 N GLY A 16 -20.274 0.181 -10.461 1.00 53.37 -0.520 N ATOM 159 HN GLY A 16 -20.283 -0.196 -9.513 1.00 0.00 0.248 HD ATOM 160 CA GLY A 16 -21.430 0.904 -10.981 1.00 56.32 0.246 C ATOM 161 C GLY A 16 -21.899 0.425 -12.355 1.00 56.91 0.526 C ATOM 162 O GLY A 16 -22.376 1.207 -13.175 1.00 55.53 -0.500 OA ATOM 163 N GLY A 17 -21.849 -0.882 -12.571 1.00 57.90 -0.520 N ATOM 164 HN GLY A 17 -21.480 -1.506 -11.854 1.00 0.00 0.248 HD ATOM 165 CA GLY A 17 -22.321 -1.419 -13.831 1.00 59.71 0.246 C ATOM 166 C GLY A 17 -21.535 -0.923 -15.036 1.00 60.57 0.526 C ATOM 167 O GLY A 17 -21.832 -1.284 -16.173 1.00 63.20 -0.500 OA ATOM 168 N GLN A 18 -20.476 -0.167 -14.790 1.00 59.37 -0.520 N ATOM 169 HN GLN A 18 -20.319 0.177 -13.843 1.00 0.00 0.248 HD ATOM 170 CA GLN A 18 -19.526 0.187 -15.845 1.00 58.98 0.210 C ATOM 171 C GLN A 18 -18.349 -0.798 -15.918 1.00 56.87 0.526 C ATOM 172 O GLN A 18 -17.772 -1.163 -14.892 1.00 56.84 -0.500 OA ATOM 173 CB GLN A 18 -18.967 1.585 -15.597 1.00 63.37 0.053 C ATOM 174 CG GLN A 18 -19.931 2.540 -14.913 1.00 67.60 -0.043 C ATOM 175 CD GLN A 18 -20.218 3.734 -15.781 1.00 72.39 0.675 C ATOM 176 OE1 GLN A 18 -20.914 3.611 -16.791 1.00 76.16 -0.470 OA ATOM 177 NE2 GLN A 18 -19.605 4.879 -15.457 1.00 74.55 -0.867 N ATOM 178 1HE2 GLN A 18 -19.800 5.689 -16.046 1.00 0.00 0.344 HD ATOM 179 2HE2 GLN A 18 -19.029 4.981 -14.621 1.00 0.00 0.344 HD ATOM 180 N LEU A 19 -17.974 -1.218 -17.119 1.00 53.88 -0.520 N ATOM 181 HN LEU A 19 -18.595 -1.097 -17.919 1.00 0.00 0.248 HD ATOM 182 CA LEU A 19 -16.670 -1.855 -17.294 1.00 49.32 0.204 C ATOM 183 C LEU A 19 -15.595 -0.774 -17.478 1.00 46.38 0.526 C ATOM 184 O LEU A 19 -15.755 0.129 -18.269 1.00 43.18 -0.500 OA ATOM 185 CB LEU A 19 -16.674 -2.796 -18.511 1.00 47.14 0.016 C ATOM 186 CG LEU A 19 -17.608 -4.017 -18.530 1.00 46.02 0.054 C ATOM 187 CD1 LEU A 19 -17.155 -4.924 -19.626 1.00 46.45 -0.014 C ATOM 188 CD2 LEU A 19 -17.572 -4.774 -17.232 1.00 46.45 -0.014 C ATOM 189 N LYS A 20 -14.516 -0.877 -16.716 1.00 44.76 -0.520 N ATOM 190 HN LYS A 20 -14.482 -1.632 -16.031 1.00 0.00 0.248 HD ATOM 191 CA LYS A 20 -13.366 0.033 -16.800 1.00 44.52 0.227 C ATOM 192 C LYS A 20 -12.075 -0.783 -16.865 1.00 42.87 0.526 C ATOM 193 O LYS A 20 -12.057 -1.948 -16.485 1.00 41.39 -0.500 OA ATOM 194 CB LYS A 20 -13.290 0.923 -15.569 1.00 43.50 0.039 C ATOM 195 CG LYS A 20 -13.992 2.249 -15.722 1.00 46.90 0.053 C ATOM 196 CD LYS A 20 -15.128 2.360 -14.751 1.00 49.38 0.048 C ATOM 197 CE LYS A 20 -15.766 3.718 -14.874 1.00 54.07 0.218 C ATOM 198 NZ LYS A 20 -14.746 4.824 -14.821 1.00 60.37 -0.272 N ATOM 199 HZ1 LYS A 20 -15.178 5.744 -14.904 1.00 0.00 0.311 HD ATOM 200 HZ2 LYS A 20 -14.018 4.691 -15.523 1.00 0.00 0.311 HD ATOM 201 HZ3 LYS A 20 -14.172 4.759 -13.981 1.00 0.00 0.311 HD ATOM 202 N GLU A 21 -10.991 -0.191 -17.353 1.00 41.75 -0.520 N ATOM 203 HN GLU A 21 -11.067 0.702 -17.841 1.00 0.00 0.248 HD ATOM 204 CA GLU A 21 -9.695 -0.829 -17.185 1.00 40.02 0.246 C ATOM 205 C GLU A 21 -8.918 -0.136 -16.105 1.00 35.18 0.526 C ATOM 206 O GLU A 21 -9.101 1.069 -15.843 1.00 30.96 -0.500 OA ATOM 207 CB GLU A 21 -8.903 -0.918 -18.494 1.00 45.21 0.000 C ATOM 208 CG GLU A 21 -8.606 0.360 -19.231 1.00 55.20 -0.208 C ATOM 209 CD GLU A 21 -7.342 0.222 -20.088 1.00 63.88 0.620 C ATOM 210 OE1 GLU A 21 -7.161 -0.875 -20.683 1.00 67.73 -0.706 OA ATOM 211 OE2 GLU A 21 -6.505 1.166 -20.110 1.00 60.14 -0.706 OA ATOM 212 N ALA A 22 -8.134 -0.930 -15.392 1.00 30.04 -0.520 N ATOM 213 HN ALA A 22 -7.968 -1.891 -15.692 1.00 0.00 0.248 HD ATOM 214 CA ALA A 22 -7.515 -0.428 -14.186 1.00 26.79 0.215 C ATOM 215 C ALA A 22 -6.223 -1.177 -13.922 1.00 26.36 0.526 C ATOM 216 O ALA A 22 -5.991 -2.282 -14.458 1.00 24.88 -0.500 OA ATOM 217 CB ALA A 22 -8.479 -0.558 -12.998 1.00 22.80 0.031 C ATOM 218 N LEU A 23 -5.381 -0.564 -13.094 1.00 25.58 -0.520 N ATOM 219 HN LEU A 23 -5.706 0.272 -12.609 1.00 0.00 0.248 HD ATOM 220 CA LEU A 23 -4.020 -1.020 -12.841 1.00 25.08 0.204 C ATOM 221 C LEU A 23 -3.941 -1.718 -11.473 1.00 23.67 0.526 C ATOM 222 O LEU A 23 -4.401 -1.178 -10.473 1.00 25.94 -0.500 OA ATOM 223 CB LEU A 23 -3.115 0.206 -12.862 1.00 27.31 0.016 C ATOM 224 CG LEU A 23 -1.629 -0.015 -12.771 1.00 27.99 0.054 C ATOM 225 CD1 LEU A 23 -1.129 -0.547 -14.097 1.00 29.29 -0.014 C ATOM 226 CD2 LEU A 23 -1.000 1.313 -12.416 1.00 31.05 -0.014 C ATOM 227 N LEU A 24 -3.375 -2.923 -11.452 1.00 21.67 -0.520 N ATOM 228 HN LEU A 24 -3.117 -3.348 -12.343 1.00 0.00 0.248 HD ATOM 229 CA LEU A 24 -3.104 -3.666 -10.238 1.00 18.03 0.204 C ATOM 230 C LEU A 24 -1.778 -3.184 -9.652 1.00 19.77 0.526 C ATOM 231 O LEU A 24 -0.692 -3.486 -10.128 1.00 20.40 -0.500 OA ATOM 232 CB LEU A 24 -3.047 -5.170 -10.543 1.00 15.36 0.016 C ATOM 233 CG LEU A 24 -4.266 -5.740 -11.310 1.00 18.86 0.054 C ATOM 234 CD1 LEU A 24 -4.137 -7.246 -11.484 1.00 16.70 -0.014 C ATOM 235 CD2 LEU A 24 -5.604 -5.426 -10.582 1.00 18.96 -0.014 C ATOM 236 N ASP A 25 -1.883 -2.413 -8.592 1.00 18.83 -0.520 N ATOM 237 HN ASP A 25 -2.760 -2.392 -8.071 1.00 0.00 0.248 HD ATOM 238 CA ASP A 25 -0.777 -1.596 -8.154 1.00 18.91 0.246 C ATOM 239 C ASP A 25 -0.416 -1.957 -6.716 1.00 16.83 0.526 C ATOM 240 O ASP A 25 -0.981 -1.434 -5.771 1.00 17.64 -0.500 OA ATOM 241 CB ASP A 25 -1.211 -0.127 -8.283 1.00 16.55 -0.208 C ATOM 242 CG ASP A 25 -0.106 0.854 -8.021 1.00 21.74 0.620 C ATOM 243 OD1 ASP A 25 0.979 0.470 -7.549 1.00 22.87 -0.706 OA ATOM 244 OD2 ASP A 25 -0.351 2.041 -8.239 1.00 24.00 -0.706 OA ATOM 245 N THR A 26 0.596 -2.784 -6.542 1.00 15.44 -0.520 N ATOM 246 HN THR A 26 1.090 -3.161 -7.351 1.00 0.00 0.248 HD ATOM 247 CA THR A 26 1.006 -3.157 -5.206 1.00 15.16 0.268 C ATOM 248 C THR A 26 1.662 -2.019 -4.450 1.00 15.12 0.526 C ATOM 249 O THR A 26 1.899 -2.133 -3.231 1.00 12.07 -0.500 OA ATOM 250 CB THR A 26 1.973 -4.286 -5.261 1.00 17.69 0.211 C ATOM 251 OG1 THR A 26 3.132 -3.852 -5.957 1.00 16.60 -0.550 OA ATOM 252 HG1 THR A 26 3.750 -4.573 -5.992 1.00 0.00 0.310 HD ATOM 253 CG2 THR A 26 1.372 -5.474 -6.008 1.00 13.90 0.007 C ATOM 254 N GLY A 27 1.955 -0.915 -5.149 1.00 17.61 -0.520 N ATOM 255 HN GLY A 27 1.736 -0.861 -6.144 1.00 0.00 0.248 HD ATOM 256 CA GLY A 27 2.587 0.203 -4.475 1.00 14.06 0.246 C ATOM 257 C GLY A 27 1.563 1.163 -3.916 1.00 13.84 0.526 C ATOM 258 O GLY A 27 1.912 2.065 -3.156 1.00 14.08 -0.500 OA ATOM 259 N ALA A 28 0.315 1.043 -4.350 1.00 12.94 -0.520 N ATOM 260 HN ALA A 28 0.107 0.346 -5.065 1.00 0.00 0.248 HD ATOM 261 CA ALA A 28 -0.778 1.879 -3.837 1.00 13.20 0.215 C ATOM 262 C ALA A 28 -1.450 1.296 -2.577 1.00 17.23 0.526 C ATOM 263 O ALA A 28 -1.906 0.132 -2.580 1.00 15.43 -0.500 OA ATOM 264 CB ALA A 28 -1.824 2.037 -4.923 1.00 12.92 0.031 C ATOM 265 N ASP A 29 -1.556 2.114 -1.529 1.00 17.65 -0.520 N ATOM 266 HN ASP A 29 -1.110 3.030 -1.571 1.00 0.00 0.248 HD ATOM 267 CA ASP A 29 -2.293 1.738 -0.318 1.00 19.68 0.246 C ATOM 268 C ASP A 29 -3.786 1.694 -0.550 1.00 21.65 0.526 C ATOM 269 O ASP A 29 -4.466 0.833 -0.001 1.00 26.39 -0.500 OA ATOM 270 CB ASP A 29 -2.034 2.720 0.822 1.00 18.61 -0.208 C ATOM 271 CG ASP A 29 -0.592 2.733 1.269 1.00 23.38 0.620 C ATOM 272 OD1 ASP A 29 0.143 1.751 1.012 1.00 23.84 -0.706 OA ATOM 273 OD2 ASP A 29 -0.197 3.737 1.910 1.00 24.58 -0.706 OA ATOM 274 N ASP A 30 -4.288 2.620 -1.368 1.00 23.67 -0.520 N ATOM 275 HN ASP A 30 -3.635 3.247 -1.839 1.00 0.00 0.248 HD ATOM 276 CA ASP A 30 -5.718 2.793 -1.632 1.00 22.55 0.246 C ATOM 277 C ASP A 30 -6.078 2.548 -3.068 1.00 20.55 0.526 C ATOM 278 O ASP A 30 -5.230 2.392 -3.927 1.00 22.98 -0.500 OA ATOM 279 CB ASP A 30 -6.149 4.197 -1.256 1.00 24.31 -0.208 C ATOM 280 CG ASP A 30 -5.853 4.501 0.162 1.00 25.77 0.620 C ATOM 281 OD1 ASP A 30 -6.398 3.797 1.031 1.00 37.03 -0.706 OA ATOM 282 OD2 ASP A 30 -5.018 5.374 0.436 1.00 33.64 -0.706 OA ATOM 283 N THR A 31 -7.365 2.471 -3.324 1.00 21.65 -0.520 N ATOM 284 HN THR A 31 -8.023 2.457 -2.545 1.00 0.00 0.248 HD ATOM 285 CA THR A 31 -7.878 2.406 -4.677 1.00 19.28 0.268 C ATOM 286 C THR A 31 -8.380 3.800 -5.087 1.00 20.65 0.526 C ATOM 287 O THR A 31 -9.094 4.456 -4.323 1.00 21.27 -0.500 OA ATOM 288 CB THR A 31 -8.995 1.332 -4.766 1.00 21.21 0.211 C ATOM 289 OG1 THR A 31 -8.412 0.062 -4.461 1.00 17.85 -0.550 OA ATOM 290 HG1 THR A 31 -8.030 0.091 -3.592 1.00 0.00 0.310 HD ATOM 291 CG2 THR A 31 -9.623 1.284 -6.196 1.00 20.08 0.007 C ATOM 292 N VAL A 32 -7.950 4.263 -6.260 1.00 19.73 -0.520 N ATOM 293 HN VAL A 32 -7.424 3.645 -6.877 1.00 0.00 0.248 HD ATOM 294 CA VAL A 32 -8.211 5.616 -6.676 1.00 20.18 0.201 C ATOM 295 C VAL A 32 -8.721 5.491 -8.054 1.00 18.49 0.526 C ATOM 296 O VAL A 32 -8.033 4.999 -8.924 1.00 21.86 -0.500 OA ATOM 297 CB VAL A 32 -6.942 6.473 -6.767 1.00 20.27 0.033 C ATOM 298 CG1 VAL A 32 -7.326 7.943 -6.810 1.00 21.42 0.006 C ATOM 299 CG2 VAL A 32 -6.044 6.229 -5.609 1.00 20.29 0.006 C ATOM 300 N LEU A 33 -9.956 5.885 -8.273 1.00 21.84 -0.520 N ATOM 301 HN LEU A 33 -10.519 6.252 -7.506 1.00 0.00 0.248 HD ATOM 302 CA LEU A 33 -10.522 5.795 -9.624 1.00 24.48 0.204 C ATOM 303 C LEU A 33 -10.729 7.193 -10.160 1.00 25.37 0.526 C ATOM 304 O LEU A 33 -10.875 8.155 -9.381 1.00 25.11 -0.500 OA ATOM 305 CB LEU A 33 -11.869 5.075 -9.611 1.00 24.32 0.016 C ATOM 306 CG LEU A 33 -11.900 3.619 -9.159 1.00 28.97 0.054 C ATOM 307 CD1 LEU A 33 -13.339 3.099 -9.180 1.00 31.03 -0.014 C ATOM 308 CD2 LEU A 33 -10.992 2.796 -10.088 1.00 30.18 -0.014 C ATOM 309 N GLU A 34 -10.716 7.296 -11.487 1.00 29.09 -0.520 N ATOM 310 HN GLU A 34 -10.481 6.465 -12.029 1.00 0.00 0.248 HD ATOM 311 CA GLU A 34 -11.019 8.531 -12.217 1.00 32.79 0.246 C ATOM 312 C GLU A 34 -12.403 9.076 -11.916 1.00 33.96 0.526 C ATOM 313 O GLU A 34 -13.344 8.332 -11.732 1.00 34.70 -0.500 OA ATOM 314 CB GLU A 34 -10.879 8.301 -13.710 1.00 36.48 0.000 C ATOM 315 CG GLU A 34 -9.427 8.035 -14.115 1.00 43.49 -0.208 C ATOM 316 CD GLU A 34 -9.284 7.570 -15.546 1.00 49.89 0.620 C ATOM 317 OE1 GLU A 34 -10.199 7.875 -16.357 1.00 52.23 -0.706 OA ATOM 318 OE2 GLU A 34 -8.281 6.888 -15.855 1.00 53.58 -0.706 OA ATOM 319 N GLU A 35 -12.492 10.396 -11.821 1.00 32.88 -0.520 N ATOM 320 HN GLU A 35 -11.624 10.928 -11.886 1.00 0.00 0.248 HD ATOM 321 CA GLU A 35 -13.727 11.154 -11.631 1.00 33.85 0.246 C ATOM 322 C GLU A 35 -14.974 10.466 -12.195 1.00 34.72 0.526 C ATOM 323 O GLU A 35 -15.110 10.383 -13.410 1.00 34.03 -0.500 OA ATOM 324 CB GLU A 35 -13.553 12.490 -12.320 1.00 35.16 0.000 C ATOM 325 CG GLU A 35 -14.389 13.576 -11.770 1.00 39.66 -0.208 C ATOM 326 CD GLU A 35 -13.872 14.082 -10.468 1.00 45.60 0.620 C ATOM 327 OE1 GLU A 35 -12.790 14.738 -10.435 1.00 50.36 -0.706 OA ATOM 328 OE2 GLU A 35 -14.613 13.917 -9.483 1.00 47.94 -0.706 OA ATOM 329 N MET A 36 -15.875 9.996 -11.312 1.00 33.77 -0.520 N ATOM 330 HN MET A 36 -15.660 10.083 -10.319 1.00 0.00 0.248 HD ATOM 331 CA MET A 36 -17.161 9.359 -11.690 1.00 32.08 0.137 C ATOM 332 C MET A 36 -18.142 9.526 -10.525 1.00 33.50 0.526 C ATOM 333 O MET A 36 -17.722 9.848 -9.427 1.00 33.82 -0.500 OA ATOM 334 CB MET A 36 -16.970 7.864 -11.948 1.00 31.77 0.037 C ATOM 335 CG MET A 36 -16.648 7.030 -10.699 1.00 33.78 0.090 C ATOM 336 SD MET A 36 -16.138 5.350 -11.128 1.00 38.76 -0.025 SA ATOM 337 CE MET A 36 -17.694 4.569 -11.486 1.00 34.69 0.007 C ATOM 338 N SER A 37 -19.447 9.278 -10.734 1.00 34.23 -0.520 N ATOM 339 HN SER A 37 -19.749 8.895 -11.630 1.00 0.00 0.248 HD ATOM 340 CA SER A 37 -20.473 9.558 -9.660 1.00 33.81 0.292 C ATOM 341 C SER A 37 -20.756 8.268 -8.941 1.00 32.96 0.526 C ATOM 342 O SER A 37 -20.978 7.266 -9.617 1.00 32.62 -0.500 OA ATOM 343 CB SER A 37 -21.781 10.026 -10.284 1.00 34.02 0.194 C ATOM 344 OG SER A 37 -22.401 11.005 -9.373 1.00 38.20 -0.550 OA ATOM 345 HG SER A 37 -23.217 11.297 -9.762 1.00 0.00 0.310 HD ATOM 346 N LEU A 38 -20.732 8.217 -7.625 1.00 35.12 -0.520 N ATOM 347 HN LEU A 38 -20.495 9.039 -7.069 1.00 0.00 0.248 HD ATOM 348 CA LEU A 38 -21.053 6.954 -6.994 1.00 38.10 0.204 C ATOM 349 C LEU A 38 -22.192 7.180 -6.031 1.00 42.61 0.526 C ATOM 350 O LEU A 38 -22.513 8.320 -5.687 1.00 41.25 -0.500 OA ATOM 351 CB LEU A 38 -19.827 6.361 -6.257 1.00 35.60 0.016 C ATOM 352 CG LEU A 38 -18.742 5.629 -7.066 1.00 33.68 0.054 C ATOM 353 CD1 LEU A 38 -17.637 5.165 -6.145 1.00 33.91 -0.014 C ATOM 354 CD2 LEU A 38 -19.321 4.446 -7.783 1.00 34.05 -0.014 C ATOM 355 N PRO A 39 -22.941 6.117 -5.707 1.00 45.17 -0.257 N ATOM 356 CA PRO A 39 -23.889 6.119 -4.590 1.00 45.32 0.112 C ATOM 357 C PRO A 39 -23.244 6.454 -3.263 1.00 44.13 0.526 C ATOM 358 O PRO A 39 -22.247 5.860 -2.873 1.00 44.57 -0.500 OA ATOM 359 CB PRO A 39 -24.433 4.702 -4.565 1.00 48.51 -0.001 C ATOM 360 CG PRO A 39 -23.450 3.880 -5.430 1.00 47.48 0.036 C ATOM 361 CD PRO A 39 -23.013 4.846 -6.463 1.00 48.21 0.084 C ATOM 362 N GLY A 40 -23.857 7.367 -2.544 1.00 43.26 -0.520 N ATOM 363 HN GLY A 40 -24.566 7.966 -2.967 1.00 0.00 0.248 HD ATOM 364 CA GLY A 40 -23.515 7.514 -1.146 1.00 44.04 0.246 C ATOM 365 C GLY A 40 -23.023 8.910 -0.920 1.00 46.02 0.526 C ATOM 366 O GLY A 40 -23.127 9.783 -1.787 1.00 48.40 -0.500 OA ATOM 367 N ARG A 41 -22.703 9.193 0.322 1.00 47.22 -0.520 N ATOM 368 HN ARG A 41 -22.941 8.554 1.081 1.00 0.00 0.248 HD ATOM 369 CA ARG A 41 -22.011 10.421 0.587 1.00 48.14 0.237 C ATOM 370 C ARG A 41 -20.511 10.130 0.640 1.00 45.12 0.526 C ATOM 371 O ARG A 41 -20.113 8.974 0.764 1.00 43.73 -0.500 OA ATOM 372 CB ARG A 41 -22.542 11.040 1.870 1.00 53.98 0.049 C ATOM 373 CG ARG A 41 -23.261 12.392 1.634 1.00 61.76 0.058 C ATOM 374 CD ARG A 41 -24.785 12.297 1.803 1.00 64.66 0.111 C ATOM 375 NE ARG A 41 -25.462 11.710 0.642 1.00 67.95 -0.493 N ATOM 376 HE ARG A 41 -25.222 12.070 -0.281 1.00 0.00 0.294 HD ATOM 377 CZ ARG A 41 -26.373 10.734 0.713 1.00 69.74 0.814 C ATOM 378 NH1 ARG A 41 -26.749 10.244 1.893 1.00 69.56 -0.634 N ATOM 379 1HH1 ARG A 41 -27.444 9.499 1.947 1.00 0.00 0.361 HD ATOM 380 2HH1 ARG A 41 -26.331 10.612 2.748 1.00 0.00 0.361 HD ATOM 381 NH2 ARG A 41 -26.918 10.255 -0.401 1.00 68.51 -0.634 N ATOM 382 1HH2 ARG A 41 -27.613 9.510 -0.347 1.00 0.00 0.361 HD ATOM 383 2HH2 ARG A 41 -26.630 10.630 -1.305 1.00 0.00 0.361 HD ATOM 384 N TRP A 42 -19.689 11.166 0.500 1.00 42.00 -0.520 N ATOM 385 HN TRP A 42 -20.089 12.095 0.369 1.00 0.00 0.248 HD ATOM 386 CA TRP A 42 -18.242 11.026 0.526 1.00 40.42 0.248 C ATOM 387 C TRP A 42 -17.605 11.937 1.595 1.00 40.51 0.526 C ATOM 388 O TRP A 42 -18.099 13.019 1.876 1.00 41.61 -0.500 OA ATOM 389 CB TRP A 42 -17.655 11.376 -0.837 1.00 42.08 0.020 C ATOM 390 AG TRP A 42 -18.209 12.574 -1.454 1.00 42.80 0.046 A ATOM 391 AD1 TRP A 42 -19.309 12.654 -2.258 1.00 46.14 0.117 A ATOM 392 AD2 TRP A 42 -17.776 13.930 -1.243 1.00 44.40 -0.275 A ATOM 393 NE1 TRP A 42 -19.592 13.978 -2.536 1.00 48.15 -0.330 N ATOM 394 HE1 TRP A 42 -20.366 14.305 -3.115 1.00 0.00 0.294 HD ATOM 395 AE2 TRP A 42 -18.683 14.778 -1.921 1.00 45.80 0.000 A ATOM 396 CE3 TRP A 42 -16.708 14.511 -0.520 1.00 44.14 0.145 C ATOM 397 AZ2 TRP A 42 -18.571 16.172 -1.898 1.00 47.06 0.029 A ATOM 398 AZ3 TRP A 42 -16.599 15.878 -0.518 1.00 45.02 -0.082 A ATOM 399 AH2 TRP A 42 -17.531 16.705 -1.202 1.00 47.76 0.034 A ATOM 400 N LYS A 43 -16.508 11.496 2.203 1.00 39.07 -0.520 N ATOM 401 HN LYS A 43 -16.277 10.506 2.126 1.00 0.00 0.248 HD ATOM 402 CA LYS A 43 -15.612 12.363 2.980 1.00 38.61 0.227 C ATOM 403 C LYS A 43 -14.494 12.837 2.049 1.00 38.09 0.526 C ATOM 404 O LYS A 43 -14.065 12.102 1.155 1.00 37.97 -0.500 OA ATOM 405 CB LYS A 43 -15.011 11.576 4.163 1.00 40.22 0.039 C ATOM 406 CG LYS A 43 -16.026 11.084 5.174 1.00 40.71 0.053 C ATOM 407 CD LYS A 43 -15.536 9.816 5.860 1.00 46.25 0.048 C ATOM 408 CE LYS A 43 -16.512 9.348 6.966 1.00 53.77 0.218 C ATOM 409 NZ LYS A 43 -17.746 8.560 6.529 1.00 55.67 -0.272 N ATOM 410 HZ1 LYS A 43 -18.389 8.252 7.258 1.00 0.00 0.311 HD ATOM 411 HZ2 LYS A 43 -17.454 7.756 5.974 1.00 0.00 0.311 HD ATOM 412 HZ3 LYS A 43 -18.260 9.097 5.831 1.00 0.00 0.311 HD ATOM 413 N PRO A 44 -14.060 14.092 2.166 1.00 36.78 -0.257 N ATOM 414 CA PRO A 44 -12.895 14.445 1.345 1.00 36.73 0.112 C ATOM 415 C PRO A 44 -11.597 14.004 2.010 1.00 35.93 0.526 C ATOM 416 O PRO A 44 -11.529 13.904 3.233 1.00 35.84 -0.500 OA ATOM 417 CB PRO A 44 -12.983 15.964 1.204 1.00 37.26 -0.001 C ATOM 418 CG PRO A 44 -13.696 16.396 2.426 1.00 38.05 0.036 C ATOM 419 CD PRO A 44 -14.685 15.290 2.752 1.00 40.15 0.084 C ATOM 420 N LYS A 45 -10.568 13.751 1.199 1.00 34.68 -0.520 N ATOM 421 HN LYS A 45 -10.674 13.959 0.206 1.00 0.00 0.248 HD ATOM 422 CA LYS A 45 -9.288 13.188 1.660 1.00 31.98 0.227 C ATOM 423 C LYS A 45 -8.172 13.803 0.791 1.00 29.00 0.526 C ATOM 424 O LYS A 45 -8.397 14.167 -0.361 1.00 27.87 -0.500 OA ATOM 425 CB LYS A 45 -9.315 11.664 1.478 1.00 31.87 0.039 C ATOM 426 CG LYS A 45 -8.394 10.882 2.385 1.00 32.85 0.053 C ATOM 427 CD LYS A 45 -8.472 9.364 2.102 1.00 39.51 0.048 C ATOM 428 CE LYS A 45 -7.333 8.550 2.759 1.00 38.60 0.218 C ATOM 429 NZ LYS A 45 -7.750 8.092 4.107 1.00 45.48 -0.272 N ATOM 430 HZ1 LYS A 45 -6.999 7.555 4.540 1.00 0.00 0.311 HD ATOM 431 HZ2 LYS A 45 -8.626 7.571 4.080 1.00 0.00 0.311 HD ATOM 432 HZ3 LYS A 45 -8.056 8.866 4.696 1.00 0.00 0.311 HD ATOM 433 N MET A 46 -6.980 13.937 1.351 1.00 28.78 -0.520 N ATOM 434 HN MET A 46 -6.891 13.828 2.361 1.00 0.00 0.248 HD ATOM 435 CA MET A 46 -5.793 14.236 0.563 1.00 28.75 0.137 C ATOM 436 C MET A 46 -4.920 13.007 0.541 1.00 26.81 0.526 C ATOM 437 O MET A 46 -4.508 12.510 1.591 1.00 28.48 -0.500 OA ATOM 438 CB MET A 46 -5.002 15.388 1.182 1.00 30.70 0.037 C ATOM 439 CG MET A 46 -5.786 16.686 1.302 1.00 34.30 0.090 C ATOM 440 SD MET A 46 -5.827 17.659 -0.214 1.00 42.21 -0.025 SA ATOM 441 CE MET A 46 -4.060 18.294 -0.261 1.00 43.40 0.007 C ATOM 442 N ILE A 47 -4.627 12.503 -0.647 1.00 25.63 -0.520 N ATOM 443 HN ILE A 47 -5.081 12.877 -1.481 1.00 0.00 0.248 HD ATOM 444 CA ILE A 47 -3.661 11.418 -0.774 1.00 25.64 0.199 C ATOM 445 C ILE A 47 -2.492 11.879 -1.587 1.00 23.79 0.526 C ATOM 446 O ILE A 47 -2.681 12.651 -2.493 1.00 25.39 -0.500 OA ATOM 447 CB ILE A 47 -4.248 10.217 -1.489 1.00 25.82 0.030 C ATOM 448 CG1 ILE A 47 -4.886 10.671 -2.789 1.00 27.41 0.017 C ATOM 449 CG2 ILE A 47 -5.177 9.477 -0.580 1.00 29.47 0.001 C ATOM 450 CD1 ILE A 47 -5.219 9.505 -3.704 1.00 33.28 -0.001 C ATOM 451 N GLY A 48 -1.303 11.359 -1.289 1.00 23.56 -0.520 N ATOM 452 HN GLY A 48 -1.248 10.622 -0.586 1.00 0.00 0.248 HD ATOM 453 CA GLY A 48 -0.078 11.811 -1.937 1.00 28.25 0.246 C ATOM 454 C GLY A 48 0.569 10.786 -2.846 1.00 30.81 0.526 C ATOM 455 O GLY A 48 0.631 9.593 -2.517 1.00 30.06 -0.500 OA ATOM 456 N GLY A 49 0.833 11.199 -4.078 1.00 31.96 -0.520 N ATOM 457 HN GLY A 49 0.534 12.128 -4.375 1.00 0.00 0.248 HD ATOM 458 CA GLY A 49 1.543 10.342 -5.006 1.00 33.92 0.246 C ATOM 459 C GLY A 49 2.992 10.769 -5.103 1.00 37.71 0.526 C ATOM 460 O GLY A 49 3.578 11.278 -4.132 1.00 36.71 -0.500 OA ATOM 461 N ILE A 50 3.514 10.621 -6.317 1.00 39.37 -0.520 N ATOM 462 HN ILE A 50 2.888 10.300 -7.055 1.00 0.00 0.248 HD ATOM 463 CA ILE A 50 4.902 10.876 -6.689 1.00 40.56 0.199 C ATOM 464 C ILE A 50 5.119 12.397 -6.896 1.00 39.02 0.526 C ATOM 465 O ILE A 50 6.104 12.964 -6.422 1.00 40.72 -0.500 OA ATOM 466 CB ILE A 50 5.216 10.012 -7.969 1.00 40.75 0.030 C ATOM 467 CG1 ILE A 50 6.149 8.860 -7.604 1.00 39.18 0.017 C ATOM 468 CG2 ILE A 50 5.737 10.857 -9.100 1.00 42.58 0.001 C ATOM 469 CD1 ILE A 50 7.398 9.279 -7.019 1.00 39.03 -0.001 C ATOM 470 N GLY A 51 4.179 13.065 -7.550 1.00 35.64 -0.520 N ATOM 471 HN GLY A 51 3.354 12.586 -7.910 1.00 0.00 0.248 HD ATOM 472 CA GLY A 51 4.350 14.485 -7.741 1.00 37.36 0.246 C ATOM 473 C GLY A 51 3.623 15.318 -6.715 1.00 38.38 0.526 C ATOM 474 O GLY A 51 3.209 16.404 -7.057 1.00 42.43 -0.500 OA ATOM 475 N GLY A 52 3.393 14.809 -5.507 1.00 35.83 -0.520 N ATOM 476 HN GLY A 52 3.754 13.885 -5.270 1.00 0.00 0.248 HD ATOM 477 CA GLY A 52 2.628 15.562 -4.519 1.00 34.71 0.246 C ATOM 478 C GLY A 52 1.176 15.124 -4.335 1.00 32.77 0.526 C ATOM 479 O GLY A 52 0.773 14.066 -4.810 1.00 33.65 -0.500 OA ATOM 480 N PHE A 53 0.380 15.942 -3.660 1.00 31.50 -0.520 N ATOM 481 HN PHE A 53 0.698 16.892 -3.468 1.00 0.00 0.248 HD ATOM 482 CA PHE A 53 -0.943 15.526 -3.180 1.00 30.76 0.214 C ATOM 483 C PHE A 53 -2.111 15.908 -4.086 1.00 31.86 0.526 C ATOM 484 O PHE A 53 -2.069 16.936 -4.750 1.00 36.37 -0.500 OA ATOM 485 CB PHE A 53 -1.162 16.137 -1.810 1.00 28.77 0.038 C ATOM 486 AG PHE A 53 -0.580 15.340 -0.713 1.00 30.51 0.011 A ATOM 487 AD1 PHE A 53 0.804 15.292 -0.528 1.00 27.94 -0.011 A ATOM 488 AD2 PHE A 53 -1.398 14.548 0.077 1.00 30.74 -0.011 A ATOM 489 AE1 PHE A 53 1.375 14.456 0.428 1.00 29.27 0.004 A ATOM 490 AE2 PHE A 53 -0.863 13.712 1.035 1.00 32.36 0.004 A ATOM 491 AZ PHE A 53 0.533 13.658 1.228 1.00 28.01 -0.003 A ATOM 492 N ILE A 54 -3.153 15.089 -4.134 1.00 28.86 -0.520 N ATOM 493 HN ILE A 54 -3.085 14.165 -3.708 1.00 0.00 0.248 HD ATOM 494 CA ILE A 54 -4.406 15.492 -4.792 1.00 28.83 0.199 C ATOM 495 C ILE A 54 -5.577 15.359 -3.817 1.00 29.53 0.526 C ATOM 496 O ILE A 54 -5.512 14.634 -2.832 1.00 28.42 -0.500 OA ATOM 497 CB ILE A 54 -4.714 14.623 -6.054 1.00 28.74 0.030 C ATOM 498 CG1 ILE A 54 -4.734 13.122 -5.674 1.00 27.76 0.017 C ATOM 499 CG2 ILE A 54 -3.656 14.893 -7.141 1.00 28.78 0.001 C ATOM 500 CD1 ILE A 54 -5.316 12.242 -6.703 1.00 23.65 -0.001 C ATOM 501 N LYS A 55 -6.653 16.080 -4.079 1.00 31.86 -0.520 N ATOM 502 HN LYS A 55 -6.651 16.724 -4.870 1.00 0.00 0.248 HD ATOM 503 CA LYS A 55 -7.839 15.961 -3.247 1.00 31.37 0.227 C ATOM 504 C LYS A 55 -8.770 14.925 -3.879 1.00 31.40 0.526 C ATOM 505 O LYS A 55 -9.073 14.986 -5.091 1.00 30.39 -0.500 OA ATOM 506 CB LYS A 55 -8.539 17.313 -3.131 1.00 34.83 0.039 C ATOM 507 CG LYS A 55 -9.464 17.389 -1.945 1.00 41.25 0.053 C ATOM 508 CD LYS A 55 -10.093 18.748 -1.802 1.00 48.65 0.048 C ATOM 509 CE LYS A 55 -11.425 18.636 -1.083 1.00 52.68 0.218 C ATOM 510 NZ LYS A 55 -12.455 18.010 -1.968 1.00 56.46 -0.272 N ATOM 511 HZ1 LYS A 55 -13.350 17.935 -1.485 1.00 0.00 0.311 HD ATOM 512 HZ2 LYS A 55 -12.144 17.108 -2.330 1.00 0.00 0.311 HD ATOM 513 HZ3 LYS A 55 -12.545 18.508 -2.854 1.00 0.00 0.311 HD ATOM 514 N VAL A 56 -9.215 13.962 -3.081 1.00 27.17 -0.520 N ATOM 515 HN VAL A 56 -8.925 13.936 -2.104 1.00 0.00 0.248 HD ATOM 516 CA VAL A 56 -10.120 12.940 -3.601 1.00 26.79 0.201 C ATOM 517 C VAL A 56 -11.393 12.921 -2.802 1.00 25.98 0.526 C ATOM 518 O VAL A 56 -11.471 13.478 -1.721 1.00 28.45 -0.500 OA ATOM 519 CB VAL A 56 -9.489 11.535 -3.550 1.00 23.58 0.033 C ATOM 520 CG1 VAL A 56 -8.459 11.406 -4.657 1.00 24.00 0.006 C ATOM 521 CG2 VAL A 56 -8.883 11.271 -2.192 1.00 19.88 0.006 C ATOM 522 N ARG A 57 -12.410 12.287 -3.346 1.00 27.52 -0.520 N ATOM 523 HN ARG A 57 -12.356 11.990 -4.320 1.00 0.00 0.248 HD ATOM 524 CA ARG A 57 -13.608 12.006 -2.575 1.00 29.29 0.237 C ATOM 525 C ARG A 57 -13.614 10.529 -2.189 1.00 26.53 0.526 C ATOM 526 O ARG A 57 -13.420 9.665 -3.034 1.00 26.51 -0.500 OA ATOM 527 CB ARG A 57 -14.839 12.366 -3.397 1.00 33.25 0.049 C ATOM 528 CG ARG A 57 -14.939 13.851 -3.701 1.00 39.60 0.058 C ATOM 529 CD ARG A 57 -16.119 14.125 -4.609 1.00 44.47 0.111 C ATOM 530 NE ARG A 57 -15.864 13.684 -5.983 1.00 50.18 -0.493 N ATOM 531 HE ARG A 57 -15.066 14.083 -6.478 1.00 0.00 0.294 HD ATOM 532 CZ ARG A 57 -16.615 12.794 -6.618 1.00 49.84 0.814 C ATOM 533 NH1 ARG A 57 -17.582 12.166 -5.965 1.00 51.65 -0.634 N ATOM 534 1HH1 ARG A 57 -17.757 12.378 -4.983 1.00 0.00 0.361 HD ATOM 535 2HH1 ARG A 57 -18.160 11.482 -6.453 1.00 0.00 0.361 HD ATOM 536 NH2 ARG A 57 -16.388 12.519 -7.894 1.00 52.43 -0.634 N ATOM 537 1HH2 ARG A 57 -15.644 13.002 -8.397 1.00 0.00 0.361 HD ATOM 538 2HH2 ARG A 57 -16.966 11.835 -8.382 1.00 0.00 0.361 HD ATOM 539 N GLN A 58 -13.820 10.253 -0.909 1.00 25.48 -0.520 N ATOM 540 HN GLN A 58 -14.056 11.014 -0.273 1.00 0.00 0.248 HD ATOM 541 CA GLN A 58 -13.721 8.896 -0.379 1.00 27.73 0.210 C ATOM 542 C GLN A 58 -15.123 8.315 -0.188 1.00 30.15 0.526 C ATOM 543 O GLN A 58 -15.912 8.837 0.598 1.00 33.75 -0.500 OA ATOM 544 CB GLN A 58 -12.996 8.921 0.950 1.00 26.15 0.053 C ATOM 545 CG GLN A 58 -12.961 7.633 1.676 1.00 29.09 -0.043 C ATOM 546 CD GLN A 58 -12.557 7.820 3.116 1.00 37.13 0.675 C ATOM 547 OE1 GLN A 58 -12.176 8.924 3.530 1.00 40.89 -0.470 OA ATOM 548 NE2 GLN A 58 -12.647 6.758 3.899 1.00 39.09 -0.867 N ATOM 549 1HE2 GLN A 58 -12.961 5.849 3.558 1.00 0.00 0.344 HD ATOM 550 2HE2 GLN A 58 -12.374 6.885 4.873 1.00 0.00 0.344 HD ATOM 551 N TYR A 59 -15.433 7.242 -0.910 1.00 32.83 -0.520 N ATOM 552 HN TYR A 59 -14.787 6.936 -1.638 1.00 0.00 0.248 HD ATOM 553 CA TYR A 59 -16.676 6.478 -0.697 1.00 34.57 0.245 C ATOM 554 C TYR A 59 -16.317 5.181 0.048 1.00 35.86 0.526 C ATOM 555 O TYR A 59 -15.271 4.585 -0.200 1.00 38.78 -0.500 OA ATOM 556 CB TYR A 59 -17.308 6.102 -2.038 1.00 33.06 0.022 C ATOM 557 AG TYR A 59 -17.841 7.316 -2.817 1.00 36.56 -0.001 A ATOM 558 AD1 TYR A 59 -16.984 8.076 -3.658 1.00 37.53 -0.035 A ATOM 559 AD2 TYR A 59 -19.189 7.723 -2.701 1.00 33.33 -0.035 A ATOM 560 AE1 TYR A 59 -17.458 9.175 -4.354 1.00 34.69 0.100 A ATOM 561 AE2 TYR A 59 -19.650 8.821 -3.367 1.00 33.09 0.100 A ATOM 562 AZ TYR A 59 -18.795 9.539 -4.204 1.00 33.21 -0.121 A ATOM 563 OH TYR A 59 -19.326 10.489 -5.011 1.00 40.16 -0.368 OA ATOM 564 HH TYR A 59 -20.237 10.737 -4.909 1.00 0.00 0.339 HD ATOM 565 N ASP A 60 -17.142 4.749 0.984 1.00 37.21 -0.520 N ATOM 566 HN ASP A 60 -17.951 5.312 1.246 1.00 0.00 0.248 HD ATOM 567 CA ASP A 60 -16.903 3.467 1.648 1.00 36.50 0.246 C ATOM 568 C ASP A 60 -17.854 2.410 1.114 1.00 35.62 0.526 C ATOM 569 O ASP A 60 -18.808 2.712 0.420 1.00 33.30 -0.500 OA ATOM 570 CB ASP A 60 -17.107 3.624 3.149 1.00 43.82 -0.208 C ATOM 571 CG ASP A 60 -16.132 4.595 3.771 1.00 49.03 0.620 C ATOM 572 OD1 ASP A 60 -14.902 4.377 3.664 1.00 53.15 -0.706 OA ATOM 573 OD2 ASP A 60 -16.598 5.542 4.438 1.00 54.18 -0.706 OA ATOM 574 N GLN A 61 -17.574 1.161 1.445 1.00 35.15 -0.520 N ATOM 575 HN GLN A 61 -16.675 0.970 1.887 1.00 0.00 0.248 HD ATOM 576 CA GLN A 61 -18.487 0.033 1.211 1.00 37.27 0.210 C ATOM 577 C GLN A 61 -18.920 -0.062 -0.253 1.00 36.83 0.526 C ATOM 578 O GLN A 61 -20.122 -0.190 -0.551 1.00 39.02 -0.500 OA ATOM 579 CB GLN A 61 -19.733 0.160 2.108 1.00 41.54 0.053 C ATOM 580 CG GLN A 61 -20.218 -1.167 2.761 1.00 53.40 -0.043 C ATOM 581 CD GLN A 61 -21.698 -1.132 3.295 1.00 61.08 0.675 C ATOM 582 OE1 GLN A 61 -22.539 -2.039 2.968 1.00 65.46 -0.470 OA ATOM 583 NE2 GLN A 61 -22.028 -0.083 4.097 1.00 58.46 -0.867 N ATOM 584 1HE2 GLN A 61 -22.987 -0.060 4.443 1.00 0.00 0.344 HD ATOM 585 2HE2 GLN A 61 -21.358 0.640 4.358 1.00 0.00 0.344 HD ATOM 586 N ILE A 62 -17.938 -0.009 -1.156 1.00 33.10 -0.520 N ATOM 587 HN ILE A 62 -16.982 0.109 -0.819 1.00 0.00 0.248 HD ATOM 588 CA ILE A 62 -18.152 -0.110 -2.603 1.00 33.95 0.199 C ATOM 589 C ILE A 62 -17.705 -1.468 -3.127 1.00 35.70 0.526 C ATOM 590 O ILE A 62 -16.606 -1.912 -2.816 1.00 38.95 -0.500 OA ATOM 591 CB ILE A 62 -17.331 0.999 -3.352 1.00 33.50 0.030 C ATOM 592 CG1 ILE A 62 -17.680 2.382 -2.774 1.00 31.68 0.017 C ATOM 593 CG2 ILE A 62 -17.578 0.940 -4.860 1.00 33.86 0.001 C ATOM 594 CD1 ILE A 62 -19.095 2.795 -2.959 1.00 35.62 -0.001 C ATOM 595 N LEU A 63 -18.550 -2.122 -3.924 1.00 38.14 -0.520 N ATOM 596 HN LEU A 63 -19.477 -1.727 -4.081 1.00 0.00 0.248 HD ATOM 597 CA LEU A 63 -18.202 -3.394 -4.590 1.00 41.38 0.204 C ATOM 598 C LEU A 63 -17.575 -3.152 -5.973 1.00 42.34 0.526 C ATOM 599 O LEU A 63 -18.121 -2.404 -6.781 1.00 43.91 -0.500 OA ATOM 600 CB LEU A 63 -19.459 -4.286 -4.758 1.00 41.40 0.016 C ATOM 601 CG LEU A 63 -19.177 -5.776 -5.050 1.00 42.58 0.054 C ATOM 602 CD1 LEU A 63 -20.025 -6.669 -4.171 1.00 46.33 -0.014 C ATOM 603 CD2 LEU A 63 -19.461 -6.072 -6.513 1.00 45.30 -0.014 C ATOM 604 N ILE A 64 -16.435 -3.782 -6.231 1.00 44.21 -0.520 N ATOM 605 HN ILE A 64 -15.989 -4.307 -5.479 1.00 0.00 0.248 HD ATOM 606 CA ILE A 64 -15.786 -3.758 -7.547 1.00 46.55 0.199 C ATOM 607 C ILE A 64 -15.618 -5.204 -7.989 1.00 46.30 0.526 C ATOM 608 O ILE A 64 -15.368 -6.059 -7.164 1.00 45.60 -0.500 OA ATOM 609 CB ILE A 64 -14.339 -3.103 -7.467 1.00 48.42 0.030 C ATOM 610 CG1 ILE A 64 -14.444 -1.645 -6.989 1.00 51.56 0.017 C ATOM 611 CG2 ILE A 64 -13.647 -3.128 -8.852 1.00 45.78 0.001 C ATOM 612 CD1 ILE A 64 -13.480 -0.719 -7.698 1.00 52.26 -0.001 C ATOM 613 N GLU A 65 -15.750 -5.487 -9.278 1.00 48.38 -0.520 N ATOM 614 HN GLU A 65 -16.013 -4.750 -9.932 1.00 0.00 0.248 HD ATOM 615 CA GLU A 65 -15.522 -6.846 -9.774 1.00 52.65 0.246 C ATOM 616 C GLU A 65 -14.208 -6.982 -10.558 1.00 53.34 0.526 C ATOM 617 O GLU A 65 -14.135 -6.572 -11.707 1.00 57.14 -0.500 OA ATOM 618 CB GLU A 65 -16.681 -7.274 -10.669 1.00 53.39 0.000 C ATOM 619 CG GLU A 65 -17.845 -7.882 -9.898 1.00 58.82 -0.208 C ATOM 620 CD GLU A 65 -18.575 -8.937 -10.716 1.00 61.85 0.620 C ATOM 621 OE1 GLU A 65 -17.992 -10.033 -10.932 1.00 62.51 -0.706 OA ATOM 622 OE2 GLU A 65 -19.719 -8.658 -11.163 1.00 63.85 -0.706 OA ATOM 623 N ILE A 66 -13.188 -7.591 -9.966 1.00 54.18 -0.520 N ATOM 624 HN ILE A 66 -13.325 -7.977 -9.032 1.00 0.00 0.248 HD ATOM 625 CA ILE A 66 -11.870 -7.733 -10.600 1.00 53.69 0.199 C ATOM 626 C ILE A 66 -11.629 -9.164 -11.140 1.00 55.63 0.526 C ATOM 627 O ILE A 66 -11.452 -10.130 -10.388 1.00 55.17 -0.500 OA ATOM 628 CB ILE A 66 -10.743 -7.328 -9.581 1.00 53.26 0.030 C ATOM 629 CG1 ILE A 66 -11.094 -5.981 -8.930 1.00 50.35 0.017 C ATOM 630 CG2 ILE A 66 -9.383 -7.273 -10.288 1.00 51.36 0.001 C ATOM 631 CD1 ILE A 66 -10.839 -5.913 -7.434 1.00 49.54 -0.001 C ATOM 632 N CYS A 67 -11.645 -9.293 -12.459 1.00 57.47 -0.520 N ATOM 633 HN CYS A 67 -11.778 -8.453 -13.022 1.00 0.00 0.248 HD ATOM 634 CA CYS A 67 -11.483 -10.576 -13.160 1.00 59.30 0.088 C ATOM 635 C CYS A 67 -12.419 -11.676 -12.663 1.00 58.98 0.526 C ATOM 636 O CYS A 67 -12.043 -12.852 -12.580 1.00 59.83 -0.500 OA ATOM 637 CB CYS A 67 -10.034 -11.052 -13.089 1.00 60.45 0.143 C ATOM 638 SG CYS A 67 -8.935 -10.107 -14.178 1.00 66.26 0.015 SA ATOM 639 N GLY A 68 -13.651 -11.291 -12.346 1.00 58.28 -0.520 N ATOM 640 HN GLY A 68 -13.920 -10.316 -12.480 1.00 0.00 0.248 HD ATOM 641 CA GLY A 68 -14.621 -12.229 -11.813 1.00 56.53 0.246 C ATOM 642 C GLY A 68 -14.797 -11.978 -10.336 1.00 54.84 0.526 C ATOM 643 O GLY A 68 -15.894 -11.675 -9.883 1.00 55.20 -0.500 OA ATOM 644 N HIS A 69 -13.681 -11.928 -9.622 1.00 52.63 -0.520 N ATOM 645 HN HIS A 69 -12.782 -11.935 -10.105 1.00 0.00 0.248 HD ATOM 646 CA HIS A 69 -13.703 -11.863 -8.170 1.00 49.83 0.195 C ATOM 647 C HIS A 69 -14.307 -10.564 -7.637 1.00 49.49 0.526 C ATOM 648 O HIS A 69 -13.839 -9.471 -7.945 1.00 50.24 -0.500 OA ATOM 649 CB HIS A 69 -12.299 -11.993 -7.620 1.00 48.37 0.211 C ATOM 650 AG HIS A 69 -11.516 -13.170 -8.156 1.00 48.55 0.103 A ATOM 651 ND1 HIS A 69 -11.155 -13.262 -9.486 1.00 46.92 -0.613 NA ATOM 653 AD2 HIS A 69 -10.915 -14.174 -7.512 1.00 47.07 0.353 A ATOM 654 AE1 HIS A 69 -10.337 -14.289 -9.630 1.00 45.30 0.719 A ATOM 655 NE2 HIS A 69 -10.169 -14.876 -8.460 1.00 49.32 -0.686 N ATOM 656 HE2 HIS A 69 -9.594 -15.699 -8.280 1.00 0.00 0.486 HD ATOM 657 N LYS A 70 -15.334 -10.693 -6.809 1.00 48.04 -0.520 N ATOM 658 HN LYS A 70 -15.794 -11.598 -6.717 1.00 0.00 0.248 HD ATOM 659 CA LYS A 70 -15.816 -9.558 -6.027 1.00 44.00 0.227 C ATOM 660 C LYS A 70 -14.878 -9.170 -4.867 1.00 40.53 0.526 C ATOM 661 O LYS A 70 -14.170 -9.989 -4.286 1.00 37.44 -0.500 OA ATOM 662 CB LYS A 70 -17.216 -9.839 -5.466 1.00 46.06 0.039 C ATOM 663 CG LYS A 70 -18.330 -9.840 -6.497 1.00 48.65 0.053 C ATOM 664 CD LYS A 70 -19.702 -9.985 -5.818 1.00 52.10 0.048 C ATOM 665 CE LYS A 70 -20.762 -10.490 -6.797 1.00 52.81 0.218 C ATOM 666 NZ LYS A 70 -22.096 -10.636 -6.125 1.00 57.49 -0.272 N ATOM 667 HZ1 LYS A 70 -22.803 -10.973 -6.778 1.00 0.00 0.311 HD ATOM 668 HZ2 LYS A 70 -22.385 -9.768 -5.674 1.00 0.00 0.311 HD ATOM 669 HZ3 LYS A 70 -22.036 -11.230 -5.298 1.00 0.00 0.311 HD ATOM 670 N ALA A 71 -14.951 -7.894 -4.517 1.00 37.00 -0.520 N ATOM 671 HN ALA A 71 -15.581 -7.289 -5.045 1.00 0.00 0.248 HD ATOM 672 CA ALA A 71 -14.192 -7.302 -3.431 1.00 33.57 0.215 C ATOM 673 C ALA A 71 -15.065 -6.104 -3.016 1.00 31.56 0.526 C ATOM 674 O ALA A 71 -15.841 -5.575 -3.824 1.00 34.29 -0.500 OA ATOM 675 CB ALA A 71 -12.825 -6.856 -3.956 1.00 28.40 0.031 C ATOM 676 N ILE A 72 -15.023 -5.726 -1.749 1.00 28.94 -0.520 N ATOM 677 HN ILE A 72 -14.469 -6.272 -1.089 1.00 0.00 0.248 HD ATOM 678 CA ILE A 72 -15.743 -4.554 -1.266 1.00 26.93 0.199 C ATOM 679 C ILE A 72 -14.702 -3.774 -0.474 1.00 25.42 0.526 C ATOM 680 O ILE A 72 -13.823 -4.375 0.188 1.00 23.83 -0.500 OA ATOM 681 CB ILE A 72 -16.902 -4.960 -0.298 1.00 34.11 0.030 C ATOM 682 CG1 ILE A 72 -17.945 -5.794 -1.039 1.00 39.50 0.017 C ATOM 683 CG2 ILE A 72 -17.543 -3.719 0.327 1.00 34.28 0.001 C ATOM 684 CD1 ILE A 72 -18.738 -6.717 -0.119 1.00 44.26 -0.001 C ATOM 685 N GLY A 73 -14.767 -2.451 -0.549 1.00 23.40 -0.520 N ATOM 686 HN GLY A 73 -15.428 -2.006 -1.186 1.00 0.00 0.248 HD ATOM 687 CA GLY A 73 -13.892 -1.636 0.281 1.00 22.07 0.246 C ATOM 688 C GLY A 73 -13.960 -0.156 -0.075 1.00 24.48 0.526 C ATOM 689 O GLY A 73 -14.830 0.290 -0.815 1.00 24.29 -0.500 OA ATOM 690 N THR A 74 -13.088 0.637 0.519 1.00 23.67 -0.520 N ATOM 691 HN THR A 74 -12.429 0.241 1.190 1.00 0.00 0.248 HD ATOM 692 CA THR A 74 -13.047 2.063 0.237 1.00 24.46 0.268 C ATOM 693 C THR A 74 -12.484 2.358 -1.128 1.00 25.63 0.526 C ATOM 694 O THR A 74 -11.529 1.745 -1.591 1.00 25.67 -0.500 OA ATOM 695 CB THR A 74 -12.237 2.831 1.303 1.00 24.94 0.211 C ATOM 696 OG1 THR A 74 -12.842 2.624 2.581 1.00 29.61 -0.550 OA ATOM 697 HG1 THR A 74 -12.343 3.097 3.237 1.00 0.00 0.310 HD ATOM 698 CG2 THR A 74 -12.258 4.316 1.029 1.00 19.06 0.007 C ATOM 699 N VAL A 75 -13.118 3.301 -1.782 1.00 25.14 -0.520 N ATOM 700 HN VAL A 75 -13.904 3.778 -1.341 1.00 0.00 0.248 HD ATOM 701 CA VAL A 75 -12.722 3.670 -3.107 1.00 26.87 0.201 C ATOM 702 C VAL A 75 -12.647 5.188 -3.084 1.00 27.97 0.526 C ATOM 703 O VAL A 75 -13.516 5.864 -2.512 1.00 27.87 -0.500 OA ATOM 704 CB VAL A 75 -13.743 3.170 -4.135 1.00 25.74 0.033 C ATOM 705 CG1 VAL A 75 -13.542 3.862 -5.439 1.00 27.82 0.006 C ATOM 706 CG2 VAL A 75 -13.536 1.656 -4.318 1.00 21.53 0.006 C ATOM 707 N LEU A 76 -11.562 5.718 -3.629 1.00 27.21 -0.520 N ATOM 708 HN LEU A 76 -10.862 5.106 -4.049 1.00 0.00 0.248 HD ATOM 709 CA LEU A 76 -11.349 7.164 -3.640 1.00 25.80 0.204 C ATOM 710 C LEU A 76 -11.560 7.604 -5.086 1.00 24.05 0.526 C ATOM 711 O LEU A 76 -11.159 6.898 -6.004 1.00 23.89 -0.500 OA ATOM 712 CB LEU A 76 -9.909 7.461 -3.233 1.00 24.57 0.016 C ATOM 713 CG LEU A 76 -9.306 6.978 -1.926 1.00 24.94 0.054 C ATOM 714 CD1 LEU A 76 -7.894 7.468 -1.796 1.00 21.47 -0.014 C ATOM 715 CD2 LEU A 76 -10.126 7.501 -0.800 1.00 22.70 -0.014 C ATOM 716 N VAL A 77 -12.200 8.734 -5.309 1.00 22.25 -0.520 N ATOM 717 HN VAL A 77 -12.501 9.318 -4.529 1.00 0.00 0.248 HD ATOM 718 CA VAL A 77 -12.473 9.139 -6.676 1.00 25.77 0.201 C ATOM 719 C VAL A 77 -11.885 10.548 -6.856 1.00 25.41 0.526 C ATOM 720 O VAL A 77 -12.018 11.376 -5.946 1.00 21.46 -0.500 OA ATOM 721 CB VAL A 77 -13.999 9.125 -6.943 1.00 26.64 0.033 C ATOM 722 CG1 VAL A 77 -14.313 9.756 -8.267 1.00 24.10 0.006 C ATOM 723 CG2 VAL A 77 -14.506 7.662 -6.855 1.00 24.74 0.006 C ATOM 724 N GLY A 78 -11.176 10.791 -7.970 1.00 23.37 -0.520 N ATOM 725 HN GLY A 78 -11.196 10.130 -8.747 1.00 0.00 0.248 HD ATOM 726 CA GLY A 78 -10.378 12.006 -8.060 1.00 25.28 0.246 C ATOM 727 C GLY A 78 -9.564 12.142 -9.327 1.00 24.69 0.526 C ATOM 728 O GLY A 78 -9.678 11.284 -10.207 1.00 27.34 -0.500 OA ATOM 729 N PRO A 79 -8.762 13.209 -9.485 1.00 24.96 -0.257 N ATOM 730 CA PRO A 79 -8.092 13.468 -10.763 1.00 26.27 0.112 C ATOM 731 C PRO A 79 -6.826 12.645 -10.917 1.00 27.30 0.526 C ATOM 732 O PRO A 79 -5.706 13.158 -10.732 1.00 30.31 -0.500 OA ATOM 733 CB PRO A 79 -7.772 14.951 -10.693 1.00 26.15 -0.001 C ATOM 734 CG PRO A 79 -7.494 15.186 -9.248 1.00 27.52 0.036 C ATOM 735 CD PRO A 79 -8.320 14.169 -8.458 1.00 27.77 0.084 C ATOM 736 N THR A 80 -7.000 11.369 -11.225 1.00 27.82 -0.520 N ATOM 737 HN THR A 80 -7.950 11.011 -11.323 1.00 0.00 0.248 HD ATOM 738 CA THR A 80 -5.886 10.464 -11.428 1.00 27.04 0.268 C ATOM 739 C THR A 80 -5.859 10.169 -12.922 1.00 28.49 0.526 C ATOM 740 O THR A 80 -6.901 10.242 -13.573 1.00 33.89 -0.500 OA ATOM 741 CB THR A 80 -6.082 9.155 -10.608 1.00 24.34 0.211 C ATOM 742 OG1 THR A 80 -5.080 8.217 -11.004 1.00 28.59 -0.550 OA ATOM 743 HG1 THR A 80 -5.200 7.418 -10.504 1.00 0.00 0.310 HD ATOM 744 CG2 THR A 80 -7.409 8.509 -10.863 1.00 17.97 0.007 C ATOM 745 N PRO A 81 -4.672 10.003 -13.503 1.00 27.56 -0.257 N ATOM 746 CA PRO A 81 -4.578 9.722 -14.938 1.00 28.35 0.112 C ATOM 747 C PRO A 81 -5.067 8.332 -15.331 1.00 32.18 0.526 C ATOM 748 O PRO A 81 -5.608 8.137 -16.422 1.00 35.74 -0.500 OA ATOM 749 CB PRO A 81 -3.096 9.891 -15.246 1.00 28.05 -0.001 C ATOM 750 CG PRO A 81 -2.426 9.836 -13.912 1.00 24.27 0.036 C ATOM 751 CD PRO A 81 -3.357 10.324 -12.913 1.00 24.21 0.084 C ATOM 752 N VAL A 82 -4.870 7.377 -14.431 1.00 31.78 -0.520 N ATOM 753 HN VAL A 82 -4.485 7.639 -13.523 1.00 0.00 0.248 HD ATOM 754 CA VAL A 82 -5.175 5.975 -14.673 1.00 30.36 0.201 C ATOM 755 C VAL A 82 -5.960 5.429 -13.459 1.00 29.01 0.526 C ATOM 756 O VAL A 82 -5.891 5.998 -12.351 1.00 28.83 -0.500 OA ATOM 757 CB VAL A 82 -3.838 5.173 -14.886 1.00 27.70 0.033 C ATOM 758 CG1 VAL A 82 -2.806 5.497 -13.848 1.00 25.82 0.006 C ATOM 759 CG2 VAL A 82 -4.100 3.738 -14.921 1.00 29.05 0.006 C ATOM 760 N ASN A 83 -6.764 4.387 -13.667 1.00 28.44 -0.520 N ATOM 761 HN ASN A 83 -6.858 4.009 -14.610 1.00 0.00 0.248 HD ATOM 762 CA ASN A 83 -7.529 3.762 -12.550 1.00 23.14 0.217 C ATOM 763 C ASN A 83 -6.628 2.786 -11.832 1.00 20.40 0.526 C ATOM 764 O ASN A 83 -5.892 2.050 -12.469 1.00 22.72 -0.500 OA ATOM 765 CB ASN A 83 -8.772 3.030 -13.068 1.00 23.96 0.003 C ATOM 766 CG ASN A 83 -9.872 4.000 -13.540 1.00 19.36 0.675 C ATOM 767 OD1 ASN A 83 -10.183 4.992 -12.890 1.00 24.75 -0.470 OA ATOM 768 ND2 ASN A 83 -10.396 3.746 -14.707 1.00 23.07 -0.867 N ATOM 769 1HD2 ASN A 83 -10.137 2.921 -15.248 1.00 0.00 0.344 HD ATOM 770 2HD2 ASN A 83 -11.124 4.388 -15.019 1.00 0.00 0.344 HD ATOM 771 N ILE A 84 -6.661 2.805 -10.507 1.00 19.46 -0.520 N ATOM 772 HN ILE A 84 -7.401 3.320 -10.030 1.00 0.00 0.248 HD ATOM 773 CA ILE A 84 -5.647 2.094 -9.717 1.00 18.70 0.199 C ATOM 774 C ILE A 84 -6.308 1.236 -8.622 1.00 15.24 0.526 C ATOM 775 O ILE A 84 -7.100 1.732 -7.786 1.00 16.01 -0.500 OA ATOM 776 CB ILE A 84 -4.642 3.105 -9.043 1.00 18.01 0.030 C ATOM 777 CG1 ILE A 84 -3.723 3.679 -10.090 1.00 21.46 0.017 C ATOM 778 CG2 ILE A 84 -3.839 2.462 -7.967 1.00 18.09 0.001 C ATOM 779 CD1 ILE A 84 -3.506 5.160 -9.819 1.00 21.77 -0.001 C ATOM 780 N ILE A 85 -5.986 -0.047 -8.635 1.00 17.41 -0.520 N ATOM 781 HN ILE A 85 -5.354 -0.402 -9.352 1.00 0.00 0.248 HD ATOM 782 CA ILE A 85 -6.520 -0.947 -7.645 1.00 17.84 0.199 C ATOM 783 C ILE A 85 -5.351 -1.142 -6.714 1.00 18.00 0.526 C ATOM 784 O ILE A 85 -4.335 -1.714 -7.086 1.00 16.33 -0.500 OA ATOM 785 CB ILE A 85 -6.904 -2.319 -8.257 1.00 19.87 0.030 C ATOM 786 CG1 ILE A 85 -7.957 -2.142 -9.380 1.00 21.72 0.017 C ATOM 787 CG2 ILE A 85 -7.405 -3.278 -7.139 1.00 19.84 0.001 C ATOM 788 CD1 ILE A 85 -9.161 -1.301 -8.984 1.00 23.27 -0.001 C ATOM 789 N GLY A 86 -5.510 -0.676 -5.487 1.00 17.67 -0.520 N ATOM 790 HN GLY A 86 -6.384 -0.214 -5.237 1.00 0.00 0.248 HD ATOM 791 CA GLY A 86 -4.468 -0.809 -4.493 1.00 19.47 0.246 C ATOM 792 C GLY A 86 -4.650 -1.979 -3.553 1.00 20.59 0.526 C ATOM 793 O GLY A 86 -5.538 -2.783 -3.684 1.00 19.31 -0.500 OA ATOM 794 N ARG A 87 -3.840 -1.979 -2.510 1.00 19.04 -0.520 N ATOM 795 HN ARG A 87 -3.289 -1.140 -2.326 1.00 0.00 0.248 HD ATOM 796 CA ARG A 87 -3.691 -3.120 -1.604 1.00 21.43 0.237 C ATOM 797 C ARG A 87 -5.008 -3.444 -0.909 1.00 20.84 0.526 C ATOM 798 O ARG A 87 -5.314 -4.605 -0.682 1.00 24.40 -0.500 OA ATOM 799 CB ARG A 87 -2.579 -2.825 -0.599 1.00 15.37 0.049 C ATOM 800 CG ARG A 87 -1.236 -2.841 -1.201 1.00 18.83 0.058 C ATOM 801 CD ARG A 87 -0.151 -2.962 -0.125 1.00 21.67 0.111 C ATOM 802 NE ARG A 87 -0.142 -1.798 0.763 1.00 21.37 -0.493 N ATOM 803 HE ARG A 87 0.312 -0.947 0.432 1.00 0.00 0.294 HD ATOM 804 CZ ARG A 87 -0.687 -1.783 1.970 1.00 22.28 0.814 C ATOM 805 NH1 ARG A 87 -1.149 -2.905 2.496 1.00 20.00 -0.634 N ATOM 806 1HH1 ARG A 87 -1.154 -3.761 1.941 1.00 0.00 0.361 HD ATOM 807 2HH1 ARG A 87 -1.569 -2.893 3.426 1.00 0.00 0.361 HD ATOM 808 NH2 ARG A 87 -0.680 -0.671 2.691 1.00 21.02 -0.634 N ATOM 809 1HH2 ARG A 87 -0.324 0.194 2.285 1.00 0.00 0.361 HD ATOM 810 2HH2 ARG A 87 -1.100 -0.659 3.621 1.00 0.00 0.361 HD ATOM 811 N ASN A 88 -5.801 -2.412 -0.658 1.00 21.72 -0.520 N ATOM 812 HN ASN A 88 -5.546 -1.492 -1.018 1.00 0.00 0.248 HD ATOM 813 CA ASN A 88 -7.021 -2.552 0.114 1.00 19.12 0.217 C ATOM 814 C ASN A 88 -8.002 -3.476 -0.585 1.00 21.99 0.526 C ATOM 815 O ASN A 88 -8.691 -4.250 0.061 1.00 24.63 -0.500 OA ATOM 816 CB ASN A 88 -7.641 -1.184 0.415 1.00 17.71 0.003 C ATOM 817 CG ASN A 88 -8.355 -0.568 -0.772 1.00 23.05 0.675 C ATOM 818 OD1 ASN A 88 -7.731 -0.273 -1.806 1.00 24.51 -0.470 OA ATOM 819 ND2 ASN A 88 -9.630 -0.213 -0.577 1.00 21.17 -0.867 N ATOM 820 1HD2 ASN A 88 -10.142 -0.455 0.271 1.00 0.00 0.344 HD ATOM 821 2HD2 ASN A 88 -10.110 0.201 -1.376 1.00 0.00 0.344 HD ATOM 822 N LEU A 89 -8.011 -3.450 -1.910 1.00 21.73 -0.520 N ATOM 823 HN LEU A 89 -7.445 -2.771 -2.419 1.00 0.00 0.248 HD ATOM 824 CA LEU A 89 -8.831 -4.393 -2.619 1.00 21.46 0.204 C ATOM 825 C LEU A 89 -8.027 -5.559 -3.146 1.00 21.01 0.526 C ATOM 826 O LEU A 89 -8.581 -6.605 -3.376 1.00 22.81 -0.500 OA ATOM 827 CB LEU A 89 -9.582 -3.720 -3.764 1.00 24.37 0.016 C ATOM 828 CG LEU A 89 -10.592 -2.604 -3.489 1.00 26.43 0.054 C ATOM 829 CD1 LEU A 89 -11.309 -2.245 -4.809 1.00 27.76 -0.014 C ATOM 830 CD2 LEU A 89 -11.590 -3.060 -2.421 1.00 29.10 -0.014 C ATOM 831 N LEU A 90 -6.717 -5.424 -3.284 1.00 18.04 -0.520 N ATOM 832 HN LEU A 90 -6.252 -4.558 -3.011 1.00 0.00 0.248 HD ATOM 833 CA LEU A 90 -5.942 -6.551 -3.841 1.00 21.90 0.204 C ATOM 834 C LEU A 90 -5.910 -7.754 -2.894 1.00 22.24 0.526 C ATOM 835 O LEU A 90 -5.786 -8.919 -3.324 1.00 20.42 -0.500 OA ATOM 836 CB LEU A 90 -4.497 -6.133 -4.199 1.00 21.44 0.016 C ATOM 837 CG LEU A 90 -4.230 -5.326 -5.482 1.00 19.50 0.054 C ATOM 838 CD1 LEU A 90 -2.762 -5.053 -5.632 1.00 20.48 -0.014 C ATOM 839 CD2 LEU A 90 -4.755 -6.088 -6.684 1.00 15.96 -0.014 C ATOM 840 N THR A 91 -6.022 -7.454 -1.607 1.00 20.88 -0.520 N ATOM 841 HN THR A 91 -6.167 -6.484 -1.326 1.00 0.00 0.248 HD ATOM 842 CA THR A 91 -5.940 -8.495 -0.589 1.00 25.31 0.268 C ATOM 843 C THR A 91 -7.232 -9.375 -0.631 1.00 25.69 0.526 C ATOM 844 O THR A 91 -7.191 -10.612 -0.587 1.00 29.29 -0.500 OA ATOM 845 CB THR A 91 -5.758 -7.831 0.801 1.00 21.94 0.211 C ATOM 846 OG1 THR A 91 -6.803 -6.854 1.008 1.00 20.91 -0.550 OA ATOM 847 HG1 THR A 91 -7.641 -7.298 0.953 1.00 0.00 0.310 HD ATOM 848 CG2 THR A 91 -4.411 -7.117 0.889 1.00 24.44 0.007 C ATOM 849 N GLN A 92 -8.357 -8.708 -0.848 1.00 23.55 -0.520 N ATOM 850 HN GLN A 92 -8.299 -7.700 -0.996 1.00 0.00 0.248 HD ATOM 851 CA GLN A 92 -9.674 -9.336 -0.887 1.00 23.15 0.210 C ATOM 852 C GLN A 92 -9.831 -10.316 -2.017 1.00 25.63 0.526 C ATOM 853 O GLN A 92 -10.668 -11.234 -1.916 1.00 29.05 -0.500 OA ATOM 854 CB GLN A 92 -10.756 -8.273 -1.029 1.00 17.48 0.053 C ATOM 855 CG GLN A 92 -10.708 -7.216 0.058 1.00 12.58 -0.043 C ATOM 856 CD GLN A 92 -10.925 -7.807 1.444 1.00 23.01 0.675 C ATOM 857 OE1 GLN A 92 -9.995 -7.939 2.218 1.00 24.98 -0.470 OA ATOM 858 NE2 GLN A 92 -12.114 -8.305 1.690 1.00 15.18 -0.867 N ATOM 859 1HE2 GLN A 92 -12.893 -8.194 1.041 1.00 0.00 0.344 HD ATOM 860 2HE2 GLN A 92 -12.259 -8.701 2.619 1.00 0.00 0.344 HD ATOM 861 N ILE A 93 -9.062 -10.136 -3.090 1.00 25.00 -0.520 N ATOM 862 HN ILE A 93 -8.410 -9.353 -3.127 1.00 0.00 0.248 HD ATOM 863 CA ILE A 93 -9.157 -11.062 -4.209 1.00 25.37 0.199 C ATOM 864 C ILE A 93 -8.026 -12.061 -4.178 1.00 24.18 0.526 C ATOM 865 O ILE A 93 -7.910 -12.887 -5.069 1.00 26.26 -0.500 OA ATOM 866 CB ILE A 93 -9.224 -10.313 -5.620 1.00 24.44 0.030 C ATOM 867 CG1 ILE A 93 -7.885 -9.597 -5.950 1.00 24.46 0.017 C ATOM 868 CG2 ILE A 93 -10.436 -9.368 -5.632 1.00 22.23 0.001 C ATOM 869 CD1 ILE A 93 -7.626 -9.306 -7.465 1.00 24.68 -0.001 C ATOM 870 N GLY A 94 -7.189 -11.971 -3.157 1.00 24.04 -0.520 N ATOM 871 HN GLY A 94 -7.248 -11.181 -2.515 1.00 0.00 0.248 HD ATOM 872 CA GLY A 94 -6.195 -12.992 -2.956 1.00 25.09 0.246 C ATOM 873 C GLY A 94 -4.938 -12.803 -3.777 1.00 27.08 0.526 C ATOM 874 O GLY A 94 -4.218 -13.767 -4.046 1.00 28.80 -0.500 OA ATOM 875 N CYS A 95 -4.564 -11.553 -4.002 1.00 27.02 -0.520 N ATOM 876 HN CYS A 95 -5.068 -10.786 -3.557 1.00 0.00 0.248 HD ATOM 877 CA CYS A 95 -3.438 -11.266 -4.880 1.00 26.34 0.088 C ATOM 878 C CYS A 95 -2.120 -11.303 -4.147 1.00 26.35 0.526 C ATOM 879 O CYS A 95 -1.992 -10.766 -3.049 1.00 28.34 -0.500 OA ATOM 880 CB CYS A 95 -3.646 -9.917 -5.530 1.00 27.62 0.143 C ATOM 881 SG CYS A 95 -2.521 -9.574 -6.857 1.00 32.32 0.015 SA ATOM 882 N THR A 96 -1.142 -11.985 -4.727 1.00 27.53 -0.520 N ATOM 883 HN THR A 96 -1.334 -12.520 -5.574 1.00 0.00 0.248 HD ATOM 884 CA THR A 96 0.209 -11.978 -4.166 1.00 27.51 0.268 C ATOM 885 C THR A 96 1.250 -11.705 -5.236 1.00 27.27 0.526 C ATOM 886 O THR A 96 1.010 -11.838 -6.448 1.00 27.30 -0.500 OA ATOM 887 CB THR A 96 0.640 -13.341 -3.519 1.00 28.47 0.211 C ATOM 888 OG1 THR A 96 0.454 -14.398 -4.480 1.00 28.16 -0.550 OA ATOM 889 HG1 THR A 96 0.715 -15.223 -4.088 1.00 0.00 0.310 HD ATOM 890 CG2 THR A 96 -0.178 -13.610 -2.258 1.00 26.73 0.007 C ATOM 891 N LEU A 97 2.427 -11.350 -4.740 1.00 28.68 -0.520 N ATOM 892 HN LEU A 97 2.493 -11.249 -3.727 1.00 0.00 0.248 HD ATOM 893 CA LEU A 97 3.639 -11.090 -5.514 1.00 26.62 0.204 C ATOM 894 C LEU A 97 4.524 -12.313 -5.273 1.00 25.49 0.526 C ATOM 895 O LEU A 97 4.835 -12.650 -4.121 1.00 23.96 -0.500 OA ATOM 896 CB LEU A 97 4.307 -9.879 -4.871 1.00 24.94 0.016 C ATOM 897 CG LEU A 97 4.743 -8.606 -5.546 1.00 28.32 0.054 C ATOM 898 CD1 LEU A 97 4.171 -8.433 -6.933 1.00 27.79 -0.014 C ATOM 899 CD2 LEU A 97 4.328 -7.498 -4.628 1.00 26.48 -0.014 C ATOM 900 N ASN A 98 4.958 -12.966 -6.333 1.00 26.29 -0.520 N ATOM 901 HN ASN A 98 4.680 -12.657 -7.264 1.00 0.00 0.248 HD ATOM 902 CA ASN A 98 5.826 -14.118 -6.190 1.00 29.12 0.217 C ATOM 903 C ASN A 98 7.095 -13.980 -7.020 1.00 29.85 0.526 C ATOM 904 O ASN A 98 7.018 -13.675 -8.223 1.00 26.89 -0.500 OA ATOM 905 CB ASN A 98 5.057 -15.375 -6.582 1.00 33.75 0.003 C ATOM 906 CG ASN A 98 3.783 -15.571 -5.754 1.00 40.13 0.675 C ATOM 907 OD1 ASN A 98 2.781 -14.856 -5.935 1.00 43.34 -0.470 OA ATOM 908 ND2 ASN A 98 3.858 -16.447 -4.768 1.00 42.07 -0.867 N ATOM 909 1HD2 ASN A 98 3.010 -16.577 -4.217 1.00 0.00 0.344 HD ATOM 910 2HD2 ASN A 98 4.679 -17.033 -4.620 1.00 0.00 0.344 HD ATOM 911 N PHE A 99 8.253 -14.171 -6.382 1.00 31.14 -0.520 N ATOM 912 HN PHE A 99 8.283 -14.150 -5.363 1.00 0.00 0.248 HD ATOM 913 CA PHE A 99 9.496 -14.413 -7.155 1.00 35.14 0.214 C ATOM 914 C PHE A 99 10.369 -15.586 -6.644 1.00 34.93 0.526 C ATOM 915 O PHE A 99 10.637 -15.644 -5.415 1.00 36.66 -0.500 OA ATOM 916 CB PHE A 99 10.350 -13.124 -7.267 1.00 32.92 0.038 C ATOM 917 AG PHE A 99 10.658 -12.482 -5.953 1.00 31.47 0.011 A ATOM 918 AD1 PHE A 99 9.728 -11.666 -5.352 1.00 29.83 -0.011 A ATOM 919 AD2 PHE A 99 11.914 -12.614 -5.383 1.00 28.13 -0.011 A ATOM 920 AE1 PHE A 99 10.026 -10.983 -4.210 1.00 27.98 0.004 A ATOM 921 AE2 PHE A 99 12.251 -11.935 -4.240 1.00 25.49 0.004 A ATOM 922 AZ PHE A 99 11.308 -11.105 -3.644 1.00 27.25 -0.003 A TER 923 PHE A 99 ATOM 923 N PRO B 1 10.076 -15.879 -2.598 1.00 48.12 0.017 N ATOM 924 HN1 PRO B 1 9.740 -15.678 -3.540 1.00 0.00 0.333 HD ATOM 925 HN2 PRO B 1 10.409 -16.821 -2.803 1.00 0.00 0.333 HD ATOM 926 CA PRO B 1 9.023 -15.811 -1.536 1.00 43.36 0.142 C ATOM 927 C PRO B 1 7.660 -15.519 -2.140 1.00 39.59 0.526 C ATOM 928 O PRO B 1 7.542 -15.329 -3.326 1.00 37.70 -0.500 OA ATOM 929 CB PRO B 1 9.376 -14.717 -0.521 1.00 46.58 -0.001 C ATOM 930 CG PRO B 1 10.466 -13.894 -1.212 1.00 48.47 0.036 C ATOM 931 CD PRO B 1 11.146 -14.929 -2.097 1.00 50.98 0.113 C ATOM 932 N GLN B 2 6.633 -15.516 -1.307 1.00 36.85 -0.520 N ATOM 933 HN GLN B 2 6.777 -15.848 -0.353 1.00 0.00 0.248 HD ATOM 934 CA GLN B 2 5.304 -15.058 -1.693 1.00 37.15 0.210 C ATOM 935 C GLN B 2 4.994 -13.935 -0.735 1.00 36.43 0.526 C ATOM 936 O GLN B 2 5.108 -14.109 0.469 1.00 39.41 -0.500 OA ATOM 937 CB GLN B 2 4.256 -16.171 -1.523 1.00 38.60 0.053 C ATOM 938 CG GLN B 2 2.817 -15.684 -1.658 1.00 39.92 -0.043 C ATOM 939 CD GLN B 2 1.816 -16.807 -1.874 1.00 44.52 0.675 C ATOM 940 OE1 GLN B 2 0.798 -16.877 -1.193 1.00 48.57 -0.470 OA ATOM 941 NE2 GLN B 2 2.090 -17.681 -2.838 1.00 45.25 -0.867 N ATOM 942 1HE2 GLN B 2 2.936 -17.623 -3.404 1.00 0.00 0.344 HD ATOM 943 2HE2 GLN B 2 1.418 -18.435 -2.983 1.00 0.00 0.344 HD ATOM 944 N ILE B 3 4.620 -12.786 -1.261 1.00 32.18 -0.520 N ATOM 945 HN ILE B 3 4.503 -12.706 -2.271 1.00 0.00 0.248 HD ATOM 946 CA ILE B 3 4.376 -11.645 -0.423 1.00 30.91 0.199 C ATOM 947 C ILE B 3 2.914 -11.273 -0.557 1.00 28.84 0.526 C ATOM 948 O ILE B 3 2.443 -10.926 -1.638 1.00 28.43 -0.500 OA ATOM 949 CB ILE B 3 5.252 -10.424 -0.847 1.00 33.01 0.030 C ATOM 950 CG1 ILE B 3 6.735 -10.714 -0.634 1.00 35.76 0.017 C ATOM 951 CG2 ILE B 3 4.881 -9.211 -0.020 1.00 31.17 0.001 C ATOM 952 CD1 ILE B 3 7.594 -9.976 -1.620 1.00 36.59 -0.001 C ATOM 953 N THR B 4 2.194 -11.355 0.544 1.00 24.52 -0.520 N ATOM 954 HN THR B 4 2.623 -11.700 1.403 1.00 0.00 0.248 HD ATOM 955 CA THR B 4 0.798 -10.959 0.547 1.00 26.46 0.268 C ATOM 956 C THR B 4 0.794 -9.465 0.776 1.00 23.26 0.526 C ATOM 957 O THR B 4 1.839 -8.855 1.009 1.00 23.16 -0.500 OA ATOM 958 CB THR B 4 -0.009 -11.720 1.672 1.00 30.32 0.211 C ATOM 959 OG1 THR B 4 0.664 -11.583 2.942 1.00 32.67 -0.550 OA ATOM 960 HG1 THR B 4 0.179 -12.041 3.618 1.00 0.00 0.310 HD ATOM 961 CG2 THR B 4 -0.115 -13.205 1.357 1.00 30.57 0.007 C ATOM 962 N LEU B 5 -0.363 -8.841 0.718 1.00 21.95 -0.520 N ATOM 963 HN LEU B 5 -1.237 -9.356 0.828 1.00 0.00 0.248 HD ATOM 964 CA LEU B 5 -0.374 -7.392 0.492 1.00 21.45 0.204 C ATOM 965 C LEU B 5 -1.156 -6.676 1.575 1.00 22.43 0.526 C ATOM 966 O LEU B 5 -1.652 -5.570 1.381 1.00 22.26 -0.500 OA ATOM 967 CB LEU B 5 -0.973 -7.080 -0.885 1.00 18.69 0.016 C ATOM 968 CG LEU B 5 -0.133 -7.553 -2.073 1.00 18.41 0.054 C ATOM 969 CD1 LEU B 5 -0.888 -7.312 -3.357 1.00 16.32 -0.014 C ATOM 970 CD2 LEU B 5 1.244 -6.804 -2.064 1.00 16.07 -0.014 C ATOM 971 N TRP B 6 -1.257 -7.300 2.737 1.00 21.66 -0.520 N ATOM 972 HN TRP B 6 -0.856 -8.232 2.846 1.00 0.00 0.248 HD ATOM 973 CA TRP B 6 -1.929 -6.676 3.855 1.00 21.58 0.248 C ATOM 974 C TRP B 6 -1.092 -5.522 4.385 1.00 21.21 0.526 C ATOM 975 O TRP B 6 -1.638 -4.521 4.848 1.00 22.05 -0.500 OA ATOM 976 CB TRP B 6 -2.199 -7.722 4.944 1.00 19.59 0.020 C ATOM 977 AG TRP B 6 -2.954 -8.948 4.480 1.00 18.40 0.046 A ATOM 978 AD1 TRP B 6 -2.420 -10.139 4.048 1.00 17.80 0.117 A ATOM 979 AD2 TRP B 6 -4.385 -9.050 4.268 1.00 14.37 -0.275 A ATOM 980 NE1 TRP B 6 -3.438 -10.933 3.538 1.00 17.13 -0.330 N ATOM 981 HE1 TRP B 6 -3.302 -11.855 3.123 1.00 0.00 0.294 HD ATOM 982 AE2 TRP B 6 -4.637 -10.316 3.667 1.00 17.08 0.000 A ATOM 983 CE3 TRP B 6 -5.482 -8.207 4.510 1.00 17.33 0.145 C ATOM 984 AZ2 TRP B 6 -5.944 -10.729 3.276 1.00 16.59 0.029 A ATOM 985 AZ3 TRP B 6 -6.745 -8.638 4.162 1.00 15.43 -0.082 A ATOM 986 AH2 TRP B 6 -6.974 -9.891 3.527 1.00 18.86 0.034 A ATOM 987 N GLN B 7 0.231 -5.671 4.346 1.00 23.30 -0.520 N ATOM 988 HN GLN B 7 0.602 -6.568 4.034 1.00 0.00 0.248 HD ATOM 989 CA GLN B 7 1.193 -4.618 4.727 1.00 24.55 0.210 C ATOM 990 C GLN B 7 1.833 -4.161 3.424 1.00 23.64 0.526 C ATOM 991 O GLN B 7 1.779 -4.863 2.412 1.00 23.66 -0.500 OA ATOM 992 CB GLN B 7 2.303 -5.195 5.626 1.00 32.55 0.053 C ATOM 993 CG GLN B 7 1.912 -5.597 7.074 1.00 41.57 -0.043 C ATOM 994 CD GLN B 7 3.139 -5.674 8.040 1.00 50.90 0.675 C ATOM 995 OE1 GLN B 7 4.164 -6.309 7.730 1.00 55.87 -0.470 OA ATOM 996 NE2 GLN B 7 3.016 -5.047 9.216 1.00 51.09 -0.867 N ATOM 997 1HE2 GLN B 7 2.176 -4.527 9.470 1.00 0.00 0.344 HD ATOM 998 2HE2 GLN B 7 3.816 -5.097 9.846 1.00 0.00 0.344 HD ATOM 999 N ARG B 8 2.458 -2.996 3.422 1.00 21.29 -0.520 N ATOM 1000 HN ARG B 8 2.386 -2.382 4.233 1.00 0.00 0.248 HD ATOM 1001 CA ARG B 8 3.257 -2.577 2.258 1.00 20.70 0.237 C ATOM 1002 C ARG B 8 4.262 -3.625 1.916 1.00 19.16 0.526 C ATOM 1003 O ARG B 8 5.009 -4.087 2.802 1.00 22.46 -0.500 OA ATOM 1004 CB ARG B 8 3.999 -1.252 2.508 1.00 21.59 0.049 C ATOM 1005 CG ARG B 8 3.084 -0.059 2.559 1.00 27.03 0.058 C ATOM 1006 CD ARG B 8 3.846 1.218 2.651 1.00 28.48 0.111 C ATOM 1007 NE ARG B 8 2.948 2.353 2.587 1.00 38.82 -0.493 N ATOM 1008 HE ARG B 8 1.946 2.175 2.655 1.00 0.00 0.294 HD ATOM 1009 CZ ARG B 8 3.351 3.614 2.445 1.00 45.44 0.814 C ATOM 1010 NH1 ARG B 8 4.648 3.914 2.377 1.00 47.55 -0.634 N ATOM 1011 1HH1 ARG B 8 5.339 3.165 2.417 1.00 0.00 0.361 HD ATOM 1012 2HH1 ARG B 8 4.957 4.880 2.268 1.00 0.00 0.361 HD ATOM 1013 NH2 ARG B 8 2.452 4.589 2.393 1.00 49.71 -0.634 N ATOM 1014 1HH2 ARG B 8 1.460 4.359 2.445 1.00 0.00 0.361 HD ATOM 1015 2HH2 ARG B 8 2.761 5.555 2.284 1.00 0.00 0.361 HD ATOM 1016 N PRO B 9 4.483 -3.850 0.616 1.00 18.31 -0.257 N ATOM 1017 CA PRO B 9 5.504 -4.854 0.309 1.00 16.67 0.112 C ATOM 1018 C PRO B 9 6.898 -4.246 0.293 1.00 18.20 0.526 C ATOM 1019 O PRO B 9 7.453 -3.971 -0.778 1.00 17.79 -0.500 OA ATOM 1020 CB PRO B 9 5.099 -5.382 -1.043 1.00 15.13 -0.001 C ATOM 1021 CG PRO B 9 4.478 -4.186 -1.679 1.00 13.81 0.036 C ATOM 1022 CD PRO B 9 3.693 -3.511 -0.583 1.00 15.31 0.084 C ATOM 1023 N LEU B 10 7.452 -4.020 1.470 1.00 18.74 -0.520 N ATOM 1024 HN LEU B 10 6.908 -4.196 2.314 1.00 0.00 0.248 HD ATOM 1025 CA LEU B 10 8.821 -3.526 1.600 1.00 24.75 0.204 C ATOM 1026 C LEU B 10 9.837 -4.657 1.723 1.00 28.33 0.526 C ATOM 1027 O LEU B 10 9.727 -5.503 2.584 1.00 34.15 -0.500 OA ATOM 1028 CB LEU B 10 8.957 -2.622 2.827 1.00 22.30 0.016 C ATOM 1029 CG LEU B 10 8.014 -1.426 2.883 1.00 26.19 0.054 C ATOM 1030 CD1 LEU B 10 8.237 -0.715 4.190 1.00 26.68 -0.014 C ATOM 1031 CD2 LEU B 10 8.252 -0.499 1.749 1.00 25.72 -0.014 C ATOM 1032 N VAL B 11 10.828 -4.666 0.844 1.00 29.04 -0.520 N ATOM 1033 HN VAL B 11 10.787 -4.011 0.063 1.00 0.00 0.248 HD ATOM 1034 CA VAL B 11 11.970 -5.559 0.933 1.00 25.94 0.201 C ATOM 1035 C VAL B 11 13.229 -4.740 1.235 1.00 28.64 0.526 C ATOM 1036 O VAL B 11 13.198 -3.504 1.207 1.00 26.28 -0.500 OA ATOM 1037 CB VAL B 11 12.155 -6.275 -0.387 1.00 26.71 0.033 C ATOM 1038 CG1 VAL B 11 10.938 -7.149 -0.630 1.00 26.27 0.006 C ATOM 1039 CG2 VAL B 11 12.329 -5.276 -1.528 1.00 23.17 0.006 C ATOM 1040 N THR B 12 14.332 -5.425 1.530 1.00 29.16 -0.520 N ATOM 1041 HN THR B 12 14.289 -6.443 1.573 1.00 0.00 0.248 HD ATOM 1042 CA THR B 12 15.601 -4.754 1.794 1.00 29.59 0.268 C ATOM 1043 C THR B 12 16.455 -4.887 0.527 1.00 27.37 0.526 C ATOM 1044 O THR B 12 16.516 -5.942 -0.101 1.00 28.24 -0.500 OA ATOM 1045 CB THR B 12 16.315 -5.395 3.021 1.00 33.38 0.211 C ATOM 1046 OG1 THR B 12 17.526 -4.699 3.299 1.00 41.16 -0.550 OA ATOM 1047 HG1 THR B 12 17.961 -5.090 4.047 1.00 0.00 0.310 HD ATOM 1048 CG2 THR B 12 16.662 -6.851 2.787 1.00 37.24 0.007 C ATOM 1049 N ILE B 13 17.028 -3.785 0.075 1.00 27.04 -0.520 N ATOM 1050 HN ILE B 13 16.877 -2.901 0.561 1.00 0.00 0.248 HD ATOM 1051 CA ILE B 13 17.877 -3.822 -1.117 1.00 26.55 0.199 C ATOM 1052 C ILE B 13 19.280 -3.424 -0.711 1.00 28.05 0.526 C ATOM 1053 O ILE B 13 19.501 -2.723 0.303 1.00 25.03 -0.500 OA ATOM 1054 CB ILE B 13 17.406 -2.834 -2.255 1.00 25.84 0.030 C ATOM 1055 CG1 ILE B 13 17.378 -1.368 -1.738 1.00 28.87 0.017 C ATOM 1056 CG2 ILE B 13 16.049 -3.260 -2.753 1.00 20.54 0.001 C ATOM 1057 CD1 ILE B 13 17.074 -0.313 -2.809 1.00 29.32 -0.001 C ATOM 1058 N LYS B 14 20.245 -3.902 -1.477 1.00 27.45 -0.520 N ATOM 1059 HN LYS B 14 20.032 -4.568 -2.219 1.00 0.00 0.248 HD ATOM 1060 CA LYS B 14 21.614 -3.468 -1.251 1.00 26.92 0.227 C ATOM 1061 C LYS B 14 22.067 -2.791 -2.547 1.00 26.01 0.526 C ATOM 1062 O LYS B 14 21.964 -3.362 -3.640 1.00 24.75 -0.500 OA ATOM 1063 CB LYS B 14 22.532 -4.656 -0.929 1.00 25.93 0.039 C ATOM 1064 CG LYS B 14 23.927 -4.250 -0.537 1.00 27.04 0.053 C ATOM 1065 CD LYS B 14 24.510 -5.194 0.446 1.00 32.12 0.048 C ATOM 1066 CE LYS B 14 25.130 -6.358 -0.251 1.00 34.02 0.218 C ATOM 1067 NZ LYS B 14 26.373 -6.769 0.454 1.00 41.05 -0.272 N ATOM 1068 HZ1 LYS B 14 26.797 -7.565 -0.023 1.00 0.00 0.311 HD ATOM 1069 HZ2 LYS B 14 26.207 -6.959 1.442 1.00 0.00 0.311 HD ATOM 1070 HZ3 LYS B 14 27.027 -5.994 0.559 1.00 0.00 0.311 HD ATOM 1071 N ILE B 15 22.544 -1.568 -2.401 1.00 26.74 -0.520 N ATOM 1072 HN ILE B 15 22.542 -1.150 -1.470 1.00 0.00 0.248 HD ATOM 1073 CA ILE B 15 23.069 -0.797 -3.505 1.00 30.24 0.199 C ATOM 1074 C ILE B 15 24.173 0.110 -2.950 1.00 33.16 0.526 C ATOM 1075 O ILE B 15 24.046 0.743 -1.906 1.00 31.38 -0.500 OA ATOM 1076 CB ILE B 15 21.917 0.037 -4.198 1.00 31.34 0.030 C ATOM 1077 CG1 ILE B 15 22.440 0.744 -5.448 1.00 32.33 0.017 C ATOM 1078 CG2 ILE B 15 21.286 1.035 -3.231 1.00 28.02 0.001 C ATOM 1079 CD1 ILE B 15 21.322 1.287 -6.340 1.00 33.84 -0.001 C ATOM 1080 N GLY B 16 25.307 0.102 -3.625 1.00 36.75 -0.520 N ATOM 1081 HN GLY B 16 25.386 -0.441 -4.485 1.00 0.00 0.248 HD ATOM 1082 CA GLY B 16 26.437 0.865 -3.142 1.00 39.96 0.246 C ATOM 1083 C GLY B 16 26.955 0.347 -1.817 1.00 40.86 0.526 C ATOM 1084 O GLY B 16 27.598 1.079 -1.074 1.00 42.44 -0.500 OA ATOM 1085 N GLY B 17 26.787 -0.949 -1.577 1.00 40.79 -0.520 N ATOM 1086 HN GLY B 17 26.354 -1.547 -2.281 1.00 0.00 0.248 HD ATOM 1087 CA GLY B 17 27.220 -1.510 -0.313 1.00 37.08 0.246 C ATOM 1088 C GLY B 17 26.354 -1.069 0.837 1.00 35.82 0.526 C ATOM 1089 O GLY B 17 26.574 -1.494 1.948 1.00 37.78 -0.500 OA ATOM 1090 N GLN B 18 25.323 -0.280 0.582 1.00 32.85 -0.520 N ATOM 1091 HN GLN B 18 25.185 0.091 -0.358 1.00 0.00 0.248 HD ATOM 1092 CA GLN B 18 24.387 0.058 1.641 1.00 35.03 0.210 C ATOM 1093 C GLN B 18 23.093 -0.779 1.567 1.00 34.53 0.526 C ATOM 1094 O GLN B 18 22.699 -1.285 0.488 1.00 33.51 -0.500 OA ATOM 1095 CB GLN B 18 24.010 1.523 1.592 1.00 40.01 0.053 C ATOM 1096 CG GLN B 18 25.114 2.493 1.914 1.00 47.43 -0.043 C ATOM 1097 CD GLN B 18 25.166 3.615 0.882 1.00 53.35 0.675 C ATOM 1098 OE1 GLN B 18 26.053 3.639 0.021 1.00 55.74 -0.470 OA ATOM 1099 NE2 GLN B 18 24.153 4.492 0.897 1.00 54.03 -0.867 N ATOM 1100 1HE2 GLN B 18 24.188 5.242 0.207 1.00 0.00 0.344 HD ATOM 1101 2HE2 GLN B 18 23.421 4.472 1.607 1.00 0.00 0.344 HD ATOM 1102 N LEU B 19 22.429 -0.925 2.718 1.00 32.63 -0.520 N ATOM 1103 HN LEU B 19 22.844 -0.562 3.576 1.00 0.00 0.248 HD ATOM 1104 CA LEU B 19 21.124 -1.590 2.788 1.00 29.37 0.204 C ATOM 1105 C LEU B 19 20.060 -0.522 2.930 1.00 28.10 0.526 C ATOM 1106 O LEU B 19 20.166 0.337 3.795 1.00 29.04 -0.500 OA ATOM 1107 CB LEU B 19 21.058 -2.505 4.024 1.00 28.40 0.016 C ATOM 1108 CG LEU B 19 21.924 -3.781 4.092 1.00 26.42 0.054 C ATOM 1109 CD1 LEU B 19 21.619 -4.549 5.336 1.00 22.91 -0.014 C ATOM 1110 CD2 LEU B 19 21.668 -4.624 2.869 1.00 23.99 -0.014 C ATOM 1111 N LYS B 20 19.056 -0.545 2.066 1.00 28.58 -0.520 N ATOM 1112 HN LYS B 20 19.067 -1.235 1.315 1.00 0.00 0.248 HD ATOM 1113 CA LYS B 20 17.932 0.386 2.154 1.00 25.77 0.227 C ATOM 1114 C LYS B 20 16.671 -0.427 2.116 1.00 26.35 0.526 C ATOM 1115 O LYS B 20 16.695 -1.600 1.773 1.00 25.15 -0.500 OA ATOM 1116 CB LYS B 20 17.890 1.314 0.957 1.00 29.54 0.039 C ATOM 1117 CG LYS B 20 19.243 1.691 0.385 1.00 36.66 0.053 C ATOM 1118 CD LYS B 20 19.813 2.929 1.057 1.00 41.68 0.048 C ATOM 1119 CE LYS B 20 20.829 3.623 0.155 1.00 45.08 0.218 C ATOM 1120 NZ LYS B 20 20.138 4.457 -0.867 1.00 46.33 -0.272 N ATOM 1121 HZ1 LYS B 20 20.817 4.921 -1.470 1.00 0.00 0.311 HD ATOM 1122 HZ2 LYS B 20 19.494 5.123 -0.440 1.00 0.00 0.311 HD ATOM 1123 HZ3 LYS B 20 19.462 3.914 -1.405 1.00 0.00 0.311 HD ATOM 1124 N GLU B 21 15.554 0.221 2.414 1.00 24.88 -0.520 N ATOM 1125 HN GLU B 21 15.627 1.179 2.757 1.00 0.00 0.248 HD ATOM 1126 CA GLU B 21 14.225 -0.365 2.277 1.00 25.39 0.246 C ATOM 1127 C GLU B 21 13.569 0.199 1.042 1.00 23.31 0.526 C ATOM 1128 O GLU B 21 13.704 1.389 0.737 1.00 25.34 -0.500 OA ATOM 1129 CB GLU B 21 13.384 -0.002 3.491 1.00 32.42 0.000 C ATOM 1130 CG GLU B 21 12.560 -1.149 4.032 1.00 47.17 -0.208 C ATOM 1131 CD GLU B 21 12.393 -1.069 5.535 1.00 57.11 0.620 C ATOM 1132 OE1 GLU B 21 11.887 -0.027 6.023 1.00 62.83 -0.706 OA ATOM 1133 OE2 GLU B 21 12.810 -2.023 6.233 1.00 64.02 -0.706 OA ATOM 1134 N ALA B 22 12.855 -0.639 0.318 1.00 16.20 -0.520 N ATOM 1135 HN ALA B 22 12.763 -1.610 0.618 1.00 0.00 0.248 HD ATOM 1136 CA ALA B 22 12.189 -0.195 -0.916 1.00 14.52 0.215 C ATOM 1137 C ALA B 22 10.827 -0.907 -1.043 1.00 15.55 0.526 C ATOM 1138 O ALA B 22 10.632 -2.011 -0.524 1.00 17.95 -0.500 OA ATOM 1139 CB ALA B 22 13.042 -0.540 -2.125 1.00 11.99 0.031 C ATOM 1140 N LEU B 23 9.900 -0.256 -1.715 1.00 14.37 -0.520 N ATOM 1141 HN LEU B 23 10.135 0.676 -2.057 1.00 0.00 0.248 HD ATOM 1142 CA LEU B 23 8.567 -0.760 -2.009 1.00 15.39 0.204 C ATOM 1143 C LEU B 23 8.579 -1.491 -3.341 1.00 15.08 0.526 C ATOM 1144 O LEU B 23 8.968 -0.929 -4.349 1.00 14.05 -0.500 OA ATOM 1145 CB LEU B 23 7.667 0.433 -2.115 1.00 16.68 0.016 C ATOM 1146 CG LEU B 23 6.209 0.230 -2.401 1.00 20.94 0.054 C ATOM 1147 CD1 LEU B 23 5.532 -0.442 -1.211 1.00 18.77 -0.014 C ATOM 1148 CD2 LEU B 23 5.653 1.622 -2.645 1.00 21.23 -0.014 C ATOM 1149 N LEU B 24 8.188 -2.757 -3.354 1.00 13.16 -0.520 N ATOM 1150 HN LEU B 24 8.102 -3.264 -2.473 1.00 0.00 0.248 HD ATOM 1151 CA LEU B 24 7.874 -3.447 -4.622 1.00 17.92 0.204 C ATOM 1152 C LEU B 24 6.590 -2.942 -5.272 1.00 18.17 0.526 C ATOM 1153 O LEU B 24 5.534 -3.106 -4.737 1.00 19.32 -0.500 OA ATOM 1154 CB LEU B 24 7.763 -4.968 -4.418 1.00 17.42 0.016 C ATOM 1155 CG LEU B 24 8.971 -5.693 -3.815 1.00 19.17 0.054 C ATOM 1156 CD1 LEU B 24 8.594 -7.156 -3.628 1.00 20.12 -0.014 C ATOM 1157 CD2 LEU B 24 10.188 -5.585 -4.715 1.00 19.21 -0.014 C ATOM 1158 N ASP B 25 6.687 -2.356 -6.456 1.00 19.08 -0.520 N ATOM 1159 HN ASP B 25 7.520 -2.508 -7.025 1.00 0.00 0.248 HD ATOM 1160 CA ASP B 25 5.624 -1.499 -6.957 1.00 18.20 0.246 C ATOM 1161 C ASP B 25 5.279 -1.824 -8.404 1.00 19.09 0.526 C ATOM 1162 O ASP B 25 5.857 -1.278 -9.333 1.00 18.68 -0.500 OA ATOM 1163 CB ASP B 25 6.076 -0.045 -6.802 1.00 18.15 -0.208 C ATOM 1164 CG ASP B 25 4.961 0.955 -7.014 1.00 20.90 0.620 C ATOM 1165 OD1 ASP B 25 3.950 0.622 -7.643 1.00 23.13 -0.706 OA ATOM 1166 OD2 ASP B 25 5.108 2.095 -6.573 1.00 22.18 -0.706 OA ATOM 1167 N THR B 26 4.281 -2.670 -8.604 1.00 14.92 -0.520 N ATOM 1168 HN THR B 26 3.784 -3.051 -7.799 1.00 0.00 0.248 HD ATOM 1169 CA THR B 26 3.875 -3.070 -9.937 1.00 13.68 0.268 C ATOM 1170 C THR B 26 3.260 -1.892 -10.718 1.00 15.84 0.526 C ATOM 1171 O THR B 26 3.189 -1.943 -11.936 1.00 18.69 -0.500 OA ATOM 1172 CB THR B 26 2.891 -4.283 -9.878 1.00 15.43 0.211 C ATOM 1173 OG1 THR B 26 1.724 -3.943 -9.125 1.00 15.52 -0.550 OA ATOM 1174 HG1 THR B 26 1.306 -3.201 -9.546 1.00 0.00 0.310 HD ATOM 1175 CG2 THR B 26 3.559 -5.468 -9.205 1.00 15.01 0.007 C ATOM 1176 N GLY B 27 2.841 -0.830 -10.029 1.00 13.19 -0.520 N ATOM 1177 HN GLY B 27 2.942 -0.805 -9.014 1.00 0.00 0.248 HD ATOM 1178 CA GLY B 27 2.239 0.293 -10.733 1.00 13.54 0.246 C ATOM 1179 C GLY B 27 3.291 1.259 -11.241 1.00 17.44 0.526 C ATOM 1180 O GLY B 27 2.948 2.308 -11.825 1.00 18.85 -0.500 OA ATOM 1181 N ALA B 28 4.561 0.993 -10.912 1.00 17.91 -0.520 N ATOM 1182 HN ALA B 28 4.761 0.172 -10.341 1.00 0.00 0.248 HD ATOM 1183 CA ALA B 28 5.678 1.848 -11.348 1.00 18.89 0.215 C ATOM 1184 C ALA B 28 6.425 1.244 -12.552 1.00 20.66 0.526 C ATOM 1185 O ALA B 28 6.927 0.100 -12.481 1.00 22.38 -0.500 OA ATOM 1186 CB ALA B 28 6.656 2.098 -10.159 1.00 13.77 0.031 C ATOM 1187 N ASP B 29 6.481 1.988 -13.670 1.00 20.64 -0.520 N ATOM 1188 HN ASP B 29 5.982 2.877 -13.710 1.00 0.00 0.248 HD ATOM 1189 CA ASP B 29 7.250 1.537 -14.830 1.00 14.85 0.246 C ATOM 1190 C ASP B 29 8.710 1.440 -14.539 1.00 14.01 0.526 C ATOM 1191 O ASP B 29 9.340 0.497 -14.971 1.00 17.76 -0.500 OA ATOM 1192 CB ASP B 29 7.016 2.427 -16.008 1.00 15.99 -0.208 C ATOM 1193 CG ASP B 29 5.565 2.536 -16.330 1.00 22.55 0.620 C ATOM 1194 OD1 ASP B 29 4.845 1.535 -16.184 1.00 27.81 -0.706 OA ATOM 1195 OD2 ASP B 29 5.093 3.638 -16.649 1.00 29.43 -0.706 OA ATOM 1196 N ASP B 30 9.231 2.351 -13.719 1.00 16.70 -0.520 N ATOM 1197 HN ASP B 30 8.612 3.027 -13.272 1.00 0.00 0.248 HD ATOM 1198 CA ASP B 30 10.665 2.409 -13.442 1.00 15.10 0.246 C ATOM 1199 C ASP B 30 10.972 2.389 -11.970 1.00 16.38 0.526 C ATOM 1200 O ASP B 30 10.105 2.582 -11.142 1.00 17.11 -0.500 OA ATOM 1201 CB ASP B 30 11.263 3.680 -14.014 1.00 21.76 -0.208 C ATOM 1202 CG ASP B 30 10.802 3.957 -15.436 1.00 25.41 0.620 C ATOM 1203 OD1 ASP B 30 11.211 3.192 -16.346 1.00 25.58 -0.706 OA ATOM 1204 OD2 ASP B 30 10.051 4.951 -15.624 1.00 27.89 -0.706 OA ATOM 1205 N THR B 31 12.252 2.209 -11.662 1.00 18.44 -0.520 N ATOM 1206 HN THR B 31 12.908 2.083 -12.433 1.00 0.00 0.248 HD ATOM 1207 CA THR B 31 12.798 2.177 -10.293 1.00 15.45 0.268 C ATOM 1208 C THR B 31 13.364 3.578 -9.934 1.00 19.23 0.526 C ATOM 1209 O THR B 31 14.168 4.114 -10.682 1.00 18.95 -0.500 OA ATOM 1210 CB THR B 31 13.901 1.094 -10.268 1.00 12.28 0.211 C ATOM 1211 OG1 THR B 31 13.291 -0.167 -10.531 1.00 13.54 -0.550 OA ATOM 1212 HG1 THR B 31 13.969 -0.832 -10.516 1.00 0.00 0.310 HD ATOM 1213 CG2 THR B 31 14.651 1.056 -8.971 1.00 10.95 0.007 C ATOM 1214 N VAL B 32 12.896 4.179 -8.831 1.00 19.53 -0.520 N ATOM 1215 HN VAL B 32 12.175 3.705 -8.287 1.00 0.00 0.248 HD ATOM 1216 CA VAL B 32 13.374 5.487 -8.372 1.00 18.71 0.201 C ATOM 1217 C VAL B 32 13.813 5.347 -6.966 1.00 19.01 0.526 C ATOM 1218 O VAL B 32 13.055 4.883 -6.111 1.00 19.90 -0.500 OA ATOM 1219 CB VAL B 32 12.317 6.587 -8.219 1.00 20.49 0.033 C ATOM 1220 CG1 VAL B 32 12.961 7.896 -8.549 1.00 26.38 0.006 C ATOM 1221 CG2 VAL B 32 11.071 6.298 -9.020 1.00 20.87 0.006 C ATOM 1222 N LEU B 33 15.024 5.795 -6.687 1.00 22.78 -0.520 N ATOM 1223 HN LEU B 33 15.610 6.151 -7.442 1.00 0.00 0.248 HD ATOM 1224 CA LEU B 33 15.543 5.791 -5.317 1.00 23.84 0.204 C ATOM 1225 C LEU B 33 15.671 7.238 -4.811 1.00 27.19 0.526 C ATOM 1226 O LEU B 33 15.791 8.178 -5.600 1.00 26.71 -0.500 OA ATOM 1227 CB LEU B 33 16.905 5.097 -5.289 1.00 21.02 0.016 C ATOM 1228 CG LEU B 33 17.030 3.653 -5.786 1.00 20.79 0.054 C ATOM 1229 CD1 LEU B 33 18.331 3.095 -5.333 1.00 21.64 -0.014 C ATOM 1230 CD2 LEU B 33 15.904 2.826 -5.258 1.00 23.27 -0.014 C ATOM 1231 N GLU B 34 15.555 7.411 -3.498 1.00 26.46 -0.520 N ATOM 1232 HN GLU B 34 15.263 6.614 -2.931 1.00 0.00 0.248 HD ATOM 1233 CA GLU B 34 15.820 8.670 -2.825 1.00 26.40 0.246 C ATOM 1234 C GLU B 34 17.202 9.152 -3.174 1.00 26.66 0.526 C ATOM 1235 O GLU B 34 18.037 8.414 -3.682 1.00 26.75 -0.500 OA ATOM 1236 CB GLU B 34 15.688 8.524 -1.313 1.00 24.89 0.000 C ATOM 1237 CG GLU B 34 14.256 8.405 -0.828 1.00 31.34 -0.208 C ATOM 1238 CD GLU B 34 14.142 7.754 0.543 1.00 32.62 0.620 C ATOM 1239 OE1 GLU B 34 15.102 7.084 0.973 1.00 39.77 -0.706 OA ATOM 1240 OE2 GLU B 34 13.067 7.809 1.163 1.00 39.65 -0.706 OA ATOM 1241 N GLU B 35 17.431 10.421 -2.873 1.00 30.87 -0.520 N ATOM 1242 HN GLU B 35 16.702 10.922 -2.366 1.00 0.00 0.248 HD ATOM 1243 CA GLU B 35 18.640 11.156 -3.209 1.00 32.05 0.246 C ATOM 1244 C GLU B 35 19.852 10.434 -2.702 1.00 32.29 0.526 C ATOM 1245 O GLU B 35 20.061 10.309 -1.503 1.00 37.80 -0.500 OA ATOM 1246 CB GLU B 35 18.561 12.552 -2.605 1.00 35.17 0.000 C ATOM 1247 CG GLU B 35 19.735 13.454 -2.953 1.00 44.03 -0.208 C ATOM 1248 CD GLU B 35 20.268 13.287 -4.386 1.00 44.48 0.620 C ATOM 1249 OE1 GLU B 35 19.493 13.532 -5.333 1.00 38.16 -0.706 OA ATOM 1250 OE2 GLU B 35 21.496 13.043 -4.534 1.00 46.13 -0.706 OA ATOM 1251 N MET B 36 20.627 9.916 -3.632 1.00 31.85 -0.520 N ATOM 1252 HN MET B 36 20.323 9.932 -4.605 1.00 0.00 0.248 HD ATOM 1253 CA MET B 36 21.907 9.323 -3.293 1.00 33.53 0.137 C ATOM 1254 C MET B 36 22.889 9.603 -4.423 1.00 33.93 0.526 C ATOM 1255 O MET B 36 22.529 10.103 -5.476 1.00 36.78 -0.500 OA ATOM 1256 CB MET B 36 21.757 7.811 -3.112 1.00 35.97 0.037 C ATOM 1257 CG MET B 36 21.142 7.058 -4.249 1.00 35.75 0.090 C ATOM 1258 SD MET B 36 21.093 5.321 -3.832 1.00 43.16 -0.025 SA ATOM 1259 CE MET B 36 22.845 4.876 -3.533 1.00 42.89 0.007 C ATOM 1260 N SER B 37 24.146 9.288 -4.183 1.00 33.54 -0.520 N ATOM 1261 HN SER B 37 24.402 8.905 -3.273 1.00 0.00 0.248 HD ATOM 1262 CA SER B 37 25.176 9.477 -5.194 1.00 35.84 0.292 C ATOM 1263 C SER B 37 25.507 8.126 -5.733 1.00 34.42 0.526 C ATOM 1264 O SER B 37 25.780 7.190 -4.961 1.00 33.84 -0.500 OA ATOM 1265 CB SER B 37 26.399 10.169 -4.571 1.00 38.59 0.194 C ATOM 1266 OG SER B 37 26.008 11.480 -4.029 1.00 41.47 -0.550 OA ATOM 1267 HG SER B 37 26.764 11.908 -3.644 1.00 0.00 0.310 HD ATOM 1268 N LEU B 38 25.402 7.986 -7.041 1.00 35.38 -0.520 N ATOM 1269 HN LEU B 38 25.076 8.774 -7.600 1.00 0.00 0.248 HD ATOM 1270 CA LEU B 38 25.738 6.741 -7.705 1.00 34.72 0.204 C ATOM 1271 C LEU B 38 26.825 6.999 -8.730 1.00 36.10 0.526 C ATOM 1272 O LEU B 38 27.089 8.156 -9.077 1.00 35.71 -0.500 OA ATOM 1273 CB LEU B 38 24.496 6.213 -8.374 1.00 30.77 0.016 C ATOM 1274 CG LEU B 38 23.563 5.513 -7.433 1.00 26.92 0.054 C ATOM 1275 CD1 LEU B 38 22.259 5.213 -8.157 1.00 29.33 -0.014 C ATOM 1276 CD2 LEU B 38 24.240 4.237 -7.016 1.00 27.40 -0.014 C ATOM 1277 N PRO B 39 27.606 5.976 -9.089 1.00 39.43 -0.257 N ATOM 1278 CA PRO B 39 28.692 6.112 -10.060 1.00 40.91 0.112 C ATOM 1279 C PRO B 39 28.274 6.550 -11.477 1.00 41.38 0.526 C ATOM 1280 O PRO B 39 27.217 6.151 -11.981 1.00 42.07 -0.500 OA ATOM 1281 CB PRO B 39 29.322 4.728 -10.077 1.00 41.75 -0.001 C ATOM 1282 CG PRO B 39 28.226 3.814 -9.628 1.00 41.42 0.036 C ATOM 1283 CD PRO B 39 27.596 4.602 -8.536 1.00 42.37 0.084 C ATOM 1284 N GLY B 40 29.143 7.320 -12.131 1.00 35.62 -0.520 N ATOM 1285 HN GLY B 40 29.906 7.774 -11.628 1.00 0.00 0.248 HD ATOM 1286 CA GLY B 40 28.998 7.509 -13.560 1.00 33.54 0.246 C ATOM 1287 C GLY B 40 28.168 8.706 -13.965 1.00 29.12 0.526 C ATOM 1288 O GLY B 40 27.929 9.601 -13.173 1.00 28.38 -0.500 OA ATOM 1289 N ARG B 41 27.958 8.827 -15.267 1.00 27.66 -0.520 N ATOM 1290 HN ARG B 41 28.342 8.127 -15.901 1.00 0.00 0.248 HD ATOM 1291 CA ARG B 41 27.190 9.939 -15.814 1.00 28.95 0.237 C ATOM 1292 C ARG B 41 25.694 9.710 -15.620 1.00 30.49 0.526 C ATOM 1293 O ARG B 41 25.259 8.576 -15.493 1.00 31.54 -0.500 OA ATOM 1294 CB ARG B 41 27.420 10.072 -17.314 1.00 28.94 0.049 C ATOM 1295 CG ARG B 41 28.832 10.008 -17.795 1.00 34.11 0.058 C ATOM 1296 CD ARG B 41 28.894 10.812 -19.081 1.00 34.17 0.111 C ATOM 1297 NE ARG B 41 29.500 12.085 -18.766 1.00 38.61 -0.493 N ATOM 1298 HE ARG B 41 30.424 12.065 -18.334 1.00 0.00 0.294 HD ATOM 1299 CZ ARG B 41 28.962 13.279 -18.989 1.00 35.13 0.814 C ATOM 1300 NH1 ARG B 41 27.918 13.440 -19.797 1.00 27.84 -0.634 N ATOM 1301 1HH1 ARG B 41 27.462 12.628 -20.212 1.00 0.00 0.361 HD ATOM 1302 2HH1 ARG B 41 27.505 14.357 -19.968 1.00 0.00 0.361 HD ATOM 1303 NH2 ARG B 41 29.551 14.327 -18.453 1.00 27.82 -0.634 N ATOM 1304 1HH2 ARG B 41 30.352 14.204 -17.833 1.00 0.00 0.361 HD ATOM 1305 2HH2 ARG B 41 29.138 15.244 -18.624 1.00 0.00 0.361 HD ATOM 1306 N TRP B 42 24.909 10.778 -15.700 1.00 27.94 -0.520 N ATOM 1307 HN TRP B 42 25.334 11.699 -15.806 1.00 0.00 0.248 HD ATOM 1308 CA TRP B 42 23.463 10.669 -15.641 1.00 28.18 0.248 C ATOM 1309 C TRP B 42 22.821 11.481 -16.771 1.00 30.79 0.526 C ATOM 1310 O TRP B 42 23.426 12.431 -17.275 1.00 28.97 -0.500 OA ATOM 1311 CB TRP B 42 22.935 11.171 -14.309 1.00 24.28 0.020 C ATOM 1312 AG TRP B 42 23.239 12.556 -13.973 1.00 18.74 0.046 A ATOM 1313 AD1 TRP B 42 24.314 13.018 -13.283 1.00 16.49 0.117 A ATOM 1314 AD2 TRP B 42 22.360 13.679 -14.128 1.00 18.74 -0.275 A ATOM 1315 NE1 TRP B 42 24.152 14.352 -12.994 1.00 16.06 -0.330 N ATOM 1316 HE1 TRP B 42 24.814 14.926 -12.472 1.00 0.00 0.294 HD ATOM 1317 AE2 TRP B 42 22.975 14.786 -13.510 1.00 14.09 0.000 A ATOM 1318 CE3 TRP B 42 21.097 13.851 -14.748 1.00 20.09 0.145 C ATOM 1319 AZ2 TRP B 42 22.372 16.072 -13.473 1.00 18.75 0.029 A ATOM 1320 AZ3 TRP B 42 20.500 15.122 -14.680 1.00 22.86 -0.082 A ATOM 1321 AH2 TRP B 42 21.142 16.216 -14.035 1.00 20.90 0.034 A ATOM 1322 N LYS B 43 21.613 11.055 -17.177 1.00 31.89 -0.520 N ATOM 1323 HN LYS B 43 21.253 10.208 -16.737 1.00 0.00 0.248 HD ATOM 1324 CA LYS B 43 20.755 11.690 -18.196 1.00 30.18 0.227 C ATOM 1325 C LYS B 43 19.599 12.291 -17.415 1.00 27.53 0.526 C ATOM 1326 O LYS B 43 19.315 11.885 -16.272 1.00 25.86 -0.500 OA ATOM 1327 CB LYS B 43 20.170 10.646 -19.185 1.00 33.16 0.039 C ATOM 1328 CG LYS B 43 21.153 9.820 -20.014 1.00 40.56 0.053 C ATOM 1329 CD LYS B 43 20.428 8.609 -20.686 1.00 49.90 0.048 C ATOM 1330 CE LYS B 43 21.377 7.515 -21.291 1.00 52.53 0.218 C ATOM 1331 NZ LYS B 43 20.616 6.274 -21.740 1.00 52.90 -0.272 N ATOM 1332 HZ1 LYS B 43 21.233 5.563 -22.133 1.00 0.00 0.311 HD ATOM 1333 HZ2 LYS B 43 19.870 6.515 -22.392 1.00 0.00 0.311 HD ATOM 1334 HZ3 LYS B 43 20.052 5.893 -20.980 1.00 0.00 0.311 HD ATOM 1335 N PRO B 44 18.829 13.166 -18.040 1.00 25.82 -0.257 N ATOM 1336 CA PRO B 44 17.668 13.672 -17.316 1.00 25.30 0.112 C ATOM 1337 C PRO B 44 16.379 12.892 -17.645 1.00 27.71 0.526 C ATOM 1338 O PRO B 44 16.191 12.380 -18.746 1.00 25.94 -0.500 OA ATOM 1339 CB PRO B 44 17.587 15.110 -17.771 1.00 25.59 -0.001 C ATOM 1340 CG PRO B 44 18.093 15.063 -19.211 1.00 26.07 0.036 C ATOM 1341 CD PRO B 44 19.040 13.891 -19.318 1.00 27.58 0.084 C ATOM 1342 N LYS B 45 15.476 12.815 -16.676 1.00 29.96 -0.520 N ATOM 1343 HN LYS B 45 15.703 13.169 -15.747 1.00 0.00 0.248 HD ATOM 1344 CA LYS B 45 14.161 12.229 -16.923 1.00 28.39 0.227 C ATOM 1345 C LYS B 45 13.071 12.869 -16.096 1.00 27.43 0.526 C ATOM 1346 O LYS B 45 13.296 13.292 -14.966 1.00 26.93 -0.500 OA ATOM 1347 CB LYS B 45 14.175 10.707 -16.696 1.00 27.50 0.039 C ATOM 1348 CG LYS B 45 13.062 9.998 -17.508 1.00 27.69 0.053 C ATOM 1349 CD LYS B 45 13.178 8.510 -17.522 1.00 25.34 0.048 C ATOM 1350 CE LYS B 45 11.875 7.918 -17.998 1.00 32.56 0.218 C ATOM 1351 NZ LYS B 45 11.772 6.454 -17.733 1.00 32.92 -0.272 N ATOM 1352 HZ1 LYS B 45 10.891 6.054 -18.055 1.00 0.00 0.311 HD ATOM 1353 HZ2 LYS B 45 11.926 6.250 -16.745 1.00 0.00 0.311 HD ATOM 1354 HZ3 LYS B 45 12.567 5.954 -18.132 1.00 0.00 0.311 HD ATOM 1355 N MET B 46 11.883 12.962 -16.681 1.00 29.02 -0.520 N ATOM 1356 HN MET B 46 11.793 12.752 -17.675 1.00 0.00 0.248 HD ATOM 1357 CA MET B 46 10.708 13.360 -15.920 1.00 31.16 0.137 C ATOM 1358 C MET B 46 9.796 12.197 -15.888 1.00 29.75 0.526 C ATOM 1359 O MET B 46 9.522 11.599 -16.924 1.00 29.99 -0.500 OA ATOM 1360 CB MET B 46 9.966 14.500 -16.593 1.00 38.22 0.037 C ATOM 1361 CG MET B 46 10.710 15.805 -16.518 1.00 45.23 0.090 C ATOM 1362 SD MET B 46 9.695 16.968 -15.707 1.00 52.02 -0.025 SA ATOM 1363 CE MET B 46 8.600 17.415 -17.116 1.00 49.41 0.007 C ATOM 1364 N ILE B 47 9.318 11.883 -14.695 1.00 30.87 -0.520 N ATOM 1365 HN ILE B 47 9.640 12.412 -13.884 1.00 0.00 0.248 HD ATOM 1366 CA ILE B 47 8.350 10.813 -14.491 1.00 29.85 0.199 C ATOM 1367 C ILE B 47 7.162 11.420 -13.803 1.00 27.34 0.526 C ATOM 1368 O ILE B 47 7.302 12.310 -12.962 1.00 26.79 -0.500 OA ATOM 1369 CB ILE B 47 8.951 9.661 -13.623 1.00 29.30 0.030 C ATOM 1370 CG1 ILE B 47 9.620 10.251 -12.393 1.00 25.99 0.017 C ATOM 1371 CG2 ILE B 47 10.003 8.867 -14.437 1.00 28.73 0.001 C ATOM 1372 CD1 ILE B 47 10.254 9.226 -11.569 1.00 27.41 -0.001 C ATOM 1373 N GLY B 48 5.979 10.962 -14.204 1.00 31.53 -0.520 N ATOM 1374 HN GLY B 48 5.945 10.236 -14.920 1.00 0.00 0.248 HD ATOM 1375 CA GLY B 48 4.723 11.472 -13.646 1.00 31.93 0.246 C ATOM 1376 C GLY B 48 3.863 10.415 -12.975 1.00 33.10 0.526 C ATOM 1377 O GLY B 48 3.792 9.255 -13.412 1.00 30.88 -0.500 OA ATOM 1378 N GLY B 49 3.386 10.761 -11.793 1.00 32.08 -0.520 N ATOM 1379 HN GLY B 49 3.674 11.644 -11.371 1.00 0.00 0.248 HD ATOM 1380 CA GLY B 49 2.461 9.903 -11.092 1.00 34.90 0.246 C ATOM 1381 C GLY B 49 1.246 10.693 -10.729 1.00 35.58 0.526 C ATOM 1382 O GLY B 49 0.664 11.365 -11.572 1.00 36.70 -0.500 OA ATOM 1383 N ILE B 50 0.736 10.402 -9.549 1.00 35.37 -0.520 N ATOM 1384 HN ILE B 50 1.142 9.622 -9.032 1.00 0.00 0.248 HD ATOM 1385 CA ILE B 50 -0.375 11.126 -8.934 1.00 35.93 0.199 C ATOM 1386 C ILE B 50 0.233 12.435 -8.431 1.00 35.51 0.526 C ATOM 1387 O ILE B 50 1.352 12.445 -7.894 1.00 34.79 -0.500 OA ATOM 1388 CB ILE B 50 -0.926 10.276 -7.717 1.00 36.57 0.030 C ATOM 1389 CG1 ILE B 50 -1.418 8.909 -8.219 1.00 38.14 0.017 C ATOM 1390 CG2 ILE B 50 -2.017 10.990 -7.001 1.00 34.90 0.001 C ATOM 1391 CD1 ILE B 50 -2.795 8.902 -8.795 1.00 36.99 -0.001 C ATOM 1392 N GLY B 51 -0.451 13.546 -8.639 1.00 32.76 -0.520 N ATOM 1393 HN GLY B 51 -1.321 13.531 -9.171 1.00 0.00 0.248 HD ATOM 1394 CA GLY B 51 0.064 14.791 -8.092 1.00 34.23 0.246 C ATOM 1395 C GLY B 51 1.053 15.506 -8.993 1.00 37.16 0.526 C ATOM 1396 O GLY B 51 1.339 16.665 -8.758 1.00 40.75 -0.500 OA ATOM 1397 N GLY B 52 1.480 14.851 -10.070 1.00 36.36 -0.520 N ATOM 1398 HN GLY B 52 1.272 13.857 -10.160 1.00 0.00 0.248 HD ATOM 1399 CA GLY B 52 2.234 15.513 -11.120 1.00 35.14 0.246 C ATOM 1400 C GLY B 52 3.566 14.866 -11.456 1.00 35.06 0.526 C ATOM 1401 O GLY B 52 3.761 13.667 -11.239 1.00 33.99 -0.500 OA ATOM 1402 N PHE B 53 4.490 15.650 -11.999 1.00 33.56 -0.520 N ATOM 1403 HN PHE B 53 4.305 16.647 -12.106 1.00 0.00 0.248 HD ATOM 1404 CA PHE B 53 5.763 15.102 -12.443 1.00 33.93 0.214 C ATOM 1405 C PHE B 53 6.896 15.477 -11.512 1.00 33.07 0.526 C ATOM 1406 O PHE B 53 6.836 16.502 -10.861 1.00 35.98 -0.500 OA ATOM 1407 CB PHE B 53 6.029 15.608 -13.833 1.00 35.25 0.038 C ATOM 1408 AG PHE B 53 5.028 15.153 -14.828 1.00 39.11 0.011 A ATOM 1409 AD1 PHE B 53 3.758 15.719 -14.884 1.00 40.72 -0.011 A ATOM 1410 AD2 PHE B 53 5.351 14.107 -15.677 1.00 40.77 -0.011 A ATOM 1411 AE1 PHE B 53 2.817 15.242 -15.780 1.00 42.79 0.004 A ATOM 1412 AE2 PHE B 53 4.455 13.601 -16.573 1.00 41.95 0.004 A ATOM 1413 AZ PHE B 53 3.168 14.169 -16.646 1.00 44.36 -0.003 A ATOM 1414 N ILE B 54 7.892 14.616 -11.371 1.00 30.50 -0.520 N ATOM 1415 HN ILE B 54 7.780 13.653 -11.689 1.00 0.00 0.248 HD ATOM 1416 CA ILE B 54 9.153 15.041 -10.760 1.00 28.82 0.199 C ATOM 1417 C ILE B 54 10.311 14.879 -11.774 1.00 28.68 0.526 C ATOM 1418 O ILE B 54 10.186 14.167 -12.769 1.00 30.25 -0.500 OA ATOM 1419 CB ILE B 54 9.505 14.293 -9.398 1.00 25.49 0.030 C ATOM 1420 CG1 ILE B 54 9.531 12.781 -9.568 1.00 24.37 0.017 C ATOM 1421 CG2 ILE B 54 8.545 14.692 -8.306 1.00 27.89 0.001 C ATOM 1422 CD1 ILE B 54 10.350 12.081 -8.481 1.00 16.71 -0.001 C ATOM 1423 N LYS B 55 11.413 15.580 -11.553 1.00 29.03 -0.520 N ATOM 1424 HN LYS B 55 11.486 16.143 -10.706 1.00 0.00 0.248 HD ATOM 1425 CA LYS B 55 12.528 15.562 -12.500 1.00 31.48 0.227 C ATOM 1426 C LYS B 55 13.474 14.641 -11.792 1.00 28.45 0.526 C ATOM 1427 O LYS B 55 13.744 14.866 -10.643 1.00 28.39 -0.500 OA ATOM 1428 CB LYS B 55 13.165 16.962 -12.561 1.00 38.52 0.039 C ATOM 1429 CG LYS B 55 13.134 17.702 -13.920 1.00 45.52 0.053 C ATOM 1430 CD LYS B 55 13.954 16.982 -15.034 1.00 51.68 0.048 C ATOM 1431 CE LYS B 55 15.473 16.917 -14.718 1.00 55.32 0.218 C ATOM 1432 NZ LYS B 55 16.090 15.575 -14.934 1.00 51.46 -0.272 N ATOM 1433 HZ1 LYS B 55 17.088 15.532 -14.726 1.00 0.00 0.311 HD ATOM 1434 HZ2 LYS B 55 15.910 15.249 -15.884 1.00 0.00 0.311 HD ATOM 1435 HZ3 LYS B 55 15.586 14.862 -14.406 1.00 0.00 0.311 HD ATOM 1436 N VAL B 56 13.982 13.611 -12.435 1.00 25.88 -0.520 N ATOM 1437 HN VAL B 56 13.742 13.448 -13.413 1.00 0.00 0.248 HD ATOM 1438 CA VAL B 56 14.894 12.699 -11.739 1.00 26.87 0.201 C ATOM 1439 C VAL B 56 16.183 12.530 -12.534 1.00 26.06 0.526 C ATOM 1440 O VAL B 56 16.252 12.960 -13.682 1.00 29.12 -0.500 OA ATOM 1441 CB VAL B 56 14.280 11.293 -11.585 1.00 27.47 0.033 C ATOM 1442 CG1 VAL B 56 13.281 11.278 -10.407 1.00 27.66 0.006 C ATOM 1443 CG2 VAL B 56 13.646 10.857 -12.904 1.00 29.79 0.006 C ATOM 1444 N ARG B 57 17.178 11.847 -11.948 1.00 24.26 -0.520 N ATOM 1445 HN ARG B 57 17.047 11.535 -10.986 1.00 0.00 0.248 HD ATOM 1446 CA ARG B 57 18.455 11.522 -12.620 1.00 21.61 0.237 C ATOM 1447 C ARG B 57 18.550 10.045 -13.002 1.00 20.76 0.526 C ATOM 1448 O ARG B 57 18.535 9.172 -12.145 1.00 24.14 -0.500 OA ATOM 1449 CB ARG B 57 19.632 11.820 -11.708 1.00 20.35 0.049 C ATOM 1450 CG ARG B 57 19.864 13.285 -11.421 1.00 26.15 0.058 C ATOM 1451 CD ARG B 57 21.227 13.486 -10.787 1.00 24.10 0.111 C ATOM 1452 NE ARG B 57 21.056 13.718 -9.370 1.00 34.58 -0.493 N ATOM 1453 HE ARG B 57 20.591 14.578 -9.079 1.00 0.00 0.294 HD ATOM 1454 CZ ARG B 57 21.465 12.885 -8.427 1.00 31.59 0.814 C ATOM 1455 NH1 ARG B 57 22.400 11.987 -8.704 1.00 33.77 -0.634 N ATOM 1456 1HH1 ARG B 57 22.715 11.345 -7.977 1.00 0.00 0.361 HD ATOM 1457 2HH1 ARG B 57 22.660 11.807 -9.674 1.00 0.00 0.361 HD ATOM 1458 NH2 ARG B 57 21.128 13.118 -7.170 1.00 29.56 -0.634 N ATOM 1459 1HH2 ARG B 57 21.443 12.476 -6.443 1.00 0.00 0.361 HD ATOM 1460 2HH2 ARG B 57 20.409 13.809 -6.957 1.00 0.00 0.361 HD ATOM 1461 N GLN B 58 18.709 9.758 -14.280 1.00 19.42 -0.520 N ATOM 1462 HN GLN B 58 18.776 10.518 -14.957 1.00 0.00 0.248 HD ATOM 1463 CA GLN B 58 18.791 8.373 -14.749 1.00 21.62 0.210 C ATOM 1464 C GLN B 58 20.219 7.848 -14.792 1.00 23.18 0.526 C ATOM 1465 O GLN B 58 21.011 8.320 -15.608 1.00 26.34 -0.500 OA ATOM 1466 CB GLN B 58 18.194 8.250 -16.155 1.00 20.63 0.053 C ATOM 1467 CG GLN B 58 18.262 6.836 -16.682 1.00 18.81 -0.043 C ATOM 1468 CD GLN B 58 17.533 6.683 -17.985 1.00 20.16 0.675 C ATOM 1469 OE1 GLN B 58 16.509 7.328 -18.209 1.00 28.16 -0.470 OA ATOM 1470 NE2 GLN B 58 18.037 5.851 -18.850 1.00 21.91 -0.867 N ATOM 1471 1HE2 GLN B 58 17.542 5.747 -19.736 1.00 0.00 0.344 HD ATOM 1472 2HE2 GLN B 58 18.886 5.316 -18.664 1.00 0.00 0.344 HD ATOM 1473 N TYR B 59 20.540 6.852 -13.971 1.00 21.35 -0.520 N ATOM 1474 HN TYR B 59 19.904 6.608 -13.212 1.00 0.00 0.248 HD ATOM 1475 CA TYR B 59 21.786 6.096 -14.130 1.00 19.01 0.245 C ATOM 1476 C TYR B 59 21.553 4.745 -14.796 1.00 21.82 0.526 C ATOM 1477 O TYR B 59 20.516 4.140 -14.633 1.00 25.32 -0.500 OA ATOM 1478 CB TYR B 59 22.419 5.865 -12.792 1.00 18.59 0.022 C ATOM 1479 AG TYR B 59 22.735 7.154 -12.039 1.00 15.73 -0.001 A ATOM 1480 AD1 TYR B 59 21.709 7.946 -11.510 1.00 15.43 -0.035 A ATOM 1481 AD2 TYR B 59 24.058 7.578 -11.879 1.00 19.10 -0.035 A ATOM 1482 AE1 TYR B 59 21.983 9.103 -10.858 1.00 16.84 0.100 A ATOM 1483 AE2 TYR B 59 24.343 8.710 -11.247 1.00 19.50 0.100 A ATOM 1484 AZ TYR B 59 23.325 9.503 -10.738 1.00 22.02 -0.121 A ATOM 1485 OH TYR B 59 23.673 10.711 -10.189 1.00 23.01 -0.368 OA ATOM 1486 HH TYR B 59 24.580 10.981 -10.108 1.00 0.00 0.339 HD ATOM 1487 N ASP B 60 22.497 4.263 -15.585 1.00 26.17 -0.520 N ATOM 1488 HN ASP B 60 23.363 4.784 -15.723 1.00 0.00 0.248 HD ATOM 1489 CA ASP B 60 22.297 2.983 -16.259 1.00 25.69 0.246 C ATOM 1490 C ASP B 60 23.286 1.927 -15.820 1.00 27.15 0.526 C ATOM 1491 O ASP B 60 24.355 2.235 -15.331 1.00 26.71 -0.500 OA ATOM 1492 CB ASP B 60 22.403 3.167 -17.748 1.00 30.50 -0.208 C ATOM 1493 CG ASP B 60 21.359 4.089 -18.272 1.00 36.31 0.620 C ATOM 1494 OD1 ASP B 60 20.205 3.989 -17.808 1.00 37.41 -0.706 OA ATOM 1495 OD2 ASP B 60 21.666 4.893 -19.186 1.00 40.37 -0.706 OA ATOM 1496 N GLN B 61 22.924 0.670 -16.012 1.00 27.15 -0.520 N ATOM 1497 HN GLN B 61 22.023 0.492 -16.456 1.00 0.00 0.248 HD ATOM 1498 CA GLN B 61 23.742 -0.482 -15.624 1.00 29.27 0.210 C ATOM 1499 C GLN B 61 24.235 -0.437 -14.181 1.00 28.21 0.526 C ATOM 1500 O GLN B 61 25.391 -0.739 -13.889 1.00 29.57 -0.500 OA ATOM 1501 CB GLN B 61 24.927 -0.701 -16.591 1.00 35.98 0.053 C ATOM 1502 CG GLN B 61 25.057 -2.186 -17.089 1.00 45.09 -0.043 C ATOM 1503 CD GLN B 61 26.109 -2.462 -18.199 1.00 50.40 0.675 C ATOM 1504 OE1 GLN B 61 26.683 -3.563 -18.254 1.00 49.27 -0.470 OA ATOM 1505 NE2 GLN B 61 26.281 -1.512 -19.140 1.00 55.52 -0.867 N ATOM 1506 1HE2 GLN B 61 25.810 -0.608 -19.095 1.00 0.00 0.344 HD ATOM 1507 2HE2 GLN B 61 26.971 -1.693 -19.869 1.00 0.00 0.344 HD ATOM 1508 N ILE B 62 23.335 -0.115 -13.262 1.00 26.57 -0.520 N ATOM 1509 HN ILE B 62 22.396 0.149 -13.561 1.00 0.00 0.248 HD ATOM 1510 CA ILE B 62 23.646 -0.127 -11.832 1.00 24.82 0.199 C ATOM 1511 C ILE B 62 23.325 -1.510 -11.229 1.00 25.46 0.526 C ATOM 1512 O ILE B 62 22.296 -2.105 -11.532 1.00 25.12 -0.500 OA ATOM 1513 CB ILE B 62 22.800 0.982 -11.114 1.00 24.26 0.030 C ATOM 1514 CG1 ILE B 62 23.194 2.372 -11.653 1.00 23.74 0.017 C ATOM 1515 CG2 ILE B 62 22.994 0.918 -9.621 1.00 21.48 0.001 C ATOM 1516 CD1 ILE B 62 24.496 2.878 -11.132 1.00 23.09 -0.001 C ATOM 1517 N LEU B 63 24.206 -2.025 -10.385 1.00 25.95 -0.520 N ATOM 1518 HN LEU B 63 25.080 -1.530 -10.209 1.00 0.00 0.248 HD ATOM 1519 CA LEU B 63 23.946 -3.294 -9.700 1.00 29.84 0.204 C ATOM 1520 C LEU B 63 23.126 -3.000 -8.461 1.00 30.58 0.526 C ATOM 1521 O LEU B 63 23.514 -2.169 -7.645 1.00 31.36 -0.500 OA ATOM 1522 CB LEU B 63 25.266 -3.978 -9.296 1.00 32.16 0.016 C ATOM 1523 CG LEU B 63 25.271 -5.225 -8.386 1.00 33.80 0.054 C ATOM 1524 CD1 LEU B 63 24.462 -6.381 -8.970 1.00 36.66 -0.014 C ATOM 1525 CD2 LEU B 63 26.697 -5.656 -8.209 1.00 38.83 -0.014 C ATOM 1526 N ILE B 64 21.993 -3.676 -8.338 1.00 31.59 -0.520 N ATOM 1527 HN ILE B 64 21.701 -4.306 -9.085 1.00 0.00 0.248 HD ATOM 1528 CA ILE B 64 21.160 -3.534 -7.157 1.00 31.52 0.199 C ATOM 1529 C ILE B 64 20.634 -4.926 -6.826 1.00 33.29 0.526 C ATOM 1530 O ILE B 64 20.134 -5.640 -7.689 1.00 33.56 -0.500 OA ATOM 1531 CB ILE B 64 19.977 -2.541 -7.441 1.00 29.35 0.030 C ATOM 1532 CG1 ILE B 64 18.922 -2.596 -6.362 1.00 30.67 0.017 C ATOM 1533 CG2 ILE B 64 19.351 -2.848 -8.767 1.00 34.19 0.001 C ATOM 1534 CD1 ILE B 64 18.150 -1.327 -6.258 1.00 34.50 -0.001 C ATOM 1535 N GLU B 65 20.799 -5.313 -5.566 1.00 35.37 -0.520 N ATOM 1536 HN GLU B 65 21.260 -4.669 -4.924 1.00 0.00 0.248 HD ATOM 1537 CA GLU B 65 20.361 -6.604 -5.045 1.00 34.26 0.246 C ATOM 1538 C GLU B 65 19.040 -6.504 -4.314 1.00 33.11 0.526 C ATOM 1539 O GLU B 65 18.941 -5.805 -3.296 1.00 32.35 -0.500 OA ATOM 1540 CB GLU B 65 21.416 -7.132 -4.093 1.00 37.05 0.000 C ATOM 1541 CG GLU B 65 21.506 -8.613 -4.096 1.00 48.15 -0.208 C ATOM 1542 CD GLU B 65 22.700 -9.123 -3.346 1.00 54.00 0.620 C ATOM 1543 OE1 GLU B 65 23.756 -8.424 -3.342 1.00 54.40 -0.706 OA ATOM 1544 OE2 GLU B 65 22.579 -10.253 -2.822 1.00 59.11 -0.706 OA ATOM 1545 N ILE B 66 18.029 -7.189 -4.842 1.00 34.12 -0.520 N ATOM 1546 HN ILE B 66 18.181 -7.705 -5.709 1.00 0.00 0.248 HD ATOM 1547 CA ILE B 66 16.716 -7.226 -4.224 1.00 36.05 0.199 C ATOM 1548 C ILE B 66 16.407 -8.630 -3.641 1.00 37.57 0.526 C ATOM 1549 O ILE B 66 16.312 -9.620 -4.364 1.00 36.67 -0.500 OA ATOM 1550 CB ILE B 66 15.623 -6.815 -5.249 1.00 33.70 0.030 C ATOM 1551 CG1 ILE B 66 16.074 -5.579 -6.024 1.00 32.55 0.017 C ATOM 1552 CG2 ILE B 66 14.321 -6.519 -4.518 1.00 33.60 0.001 C ATOM 1553 CD1 ILE B 66 15.411 -5.420 -7.378 1.00 35.00 -0.001 C ATOM 1554 N CYS B 67 16.285 -8.707 -2.319 1.00 41.68 -0.520 N ATOM 1555 HN CYS B 67 16.312 -7.843 -1.778 1.00 0.00 0.248 HD ATOM 1556 CA CYS B 67 16.112 -9.982 -1.597 1.00 44.87 0.088 C ATOM 1557 C CYS B 67 17.139 -11.030 -1.986 1.00 44.44 0.526 C ATOM 1558 O CYS B 67 16.792 -12.183 -2.247 1.00 42.31 -0.500 OA ATOM 1559 CB CYS B 67 14.712 -10.545 -1.832 1.00 48.45 0.143 C ATOM 1560 SG CYS B 67 13.478 -9.734 -0.795 1.00 54.18 0.015 SA ATOM 1561 N GLY B 68 18.403 -10.607 -2.054 1.00 43.24 -0.520 N ATOM 1562 HN GLY B 68 18.621 -9.639 -1.818 1.00 0.00 0.248 HD ATOM 1563 CA GLY B 68 19.473 -11.500 -2.458 1.00 41.28 0.246 C ATOM 1564 C GLY B 68 19.326 -11.978 -3.883 1.00 41.98 0.526 C ATOM 1565 O GLY B 68 19.778 -13.062 -4.216 1.00 46.85 -0.500 OA ATOM 1566 N HIS B 69 18.635 -11.204 -4.719 1.00 40.00 -0.520 N ATOM 1567 HN HIS B 69 18.108 -10.417 -4.342 1.00 0.00 0.248 HD ATOM 1568 CA HIS B 69 18.609 -11.448 -6.161 1.00 36.63 0.195 C ATOM 1569 C HIS B 69 19.271 -10.249 -6.794 1.00 34.62 0.526 C ATOM 1570 O HIS B 69 18.828 -9.123 -6.583 1.00 32.72 -0.500 OA ATOM 1571 CB HIS B 69 17.179 -11.498 -6.680 1.00 39.25 0.211 C ATOM 1572 AG HIS B 69 16.375 -12.672 -6.189 1.00 44.38 0.103 A ATOM 1573 ND1 HIS B 69 15.856 -13.616 -7.023 1.00 46.88 -0.613 NA ATOM 1575 AD2 HIS B 69 15.944 -12.954 -4.928 1.00 45.80 0.353 A ATOM 1576 AE1 HIS B 69 15.102 -14.453 -6.301 1.00 50.18 0.719 A ATOM 1577 NE2 HIS B 69 15.141 -14.081 -5.062 1.00 47.74 -0.686 N ATOM 1578 HE2 HIS B 69 14.654 -14.546 -4.296 1.00 0.00 0.486 HD ATOM 1579 N LYS B 70 20.330 -10.494 -7.554 1.00 33.27 -0.520 N ATOM 1580 HN LYS B 70 20.645 -11.457 -7.670 1.00 0.00 0.248 HD ATOM 1581 CA LYS B 70 21.053 -9.431 -8.225 1.00 31.17 0.227 C ATOM 1582 C LYS B 70 20.400 -9.098 -9.546 1.00 29.41 0.526 C ATOM 1583 O LYS B 70 20.033 -9.985 -10.318 1.00 29.56 -0.500 OA ATOM 1584 CB LYS B 70 22.505 -9.815 -8.437 1.00 32.71 0.039 C ATOM 1585 CG LYS B 70 23.324 -9.844 -7.149 1.00 34.39 0.053 C ATOM 1586 CD LYS B 70 24.442 -10.871 -7.291 1.00 44.19 0.048 C ATOM 1587 CE LYS B 70 25.341 -10.961 -6.047 1.00 48.61 0.218 C ATOM 1588 NZ LYS B 70 26.478 -9.965 -6.066 1.00 54.35 -0.272 N ATOM 1589 HZ1 LYS B 70 27.074 -10.025 -5.241 1.00 0.00 0.311 HD ATOM 1590 HZ2 LYS B 70 26.128 -9.016 -6.194 1.00 0.00 0.311 HD ATOM 1591 HZ3 LYS B 70 27.028 -10.057 -6.920 1.00 0.00 0.311 HD ATOM 1592 N ALA B 71 20.182 -7.803 -9.729 1.00 24.69 -0.520 N ATOM 1593 HN ALA B 71 20.404 -7.174 -8.958 1.00 0.00 0.248 HD ATOM 1594 CA ALA B 71 19.650 -7.212 -10.948 1.00 23.65 0.215 C ATOM 1595 C ALA B 71 20.685 -6.144 -11.301 1.00 24.51 0.526 C ATOM 1596 O ALA B 71 21.264 -5.526 -10.403 1.00 24.89 -0.500 OA ATOM 1597 CB ALA B 71 18.285 -6.561 -10.667 1.00 16.65 0.031 C ATOM 1598 N ILE B 72 20.985 -5.975 -12.583 1.00 25.50 -0.520 N ATOM 1599 HN ILE B 72 20.642 -6.645 -13.272 1.00 0.00 0.248 HD ATOM 1600 CA ILE B 72 21.803 -4.838 -13.024 1.00 24.06 0.199 C ATOM 1601 C ILE B 72 20.931 -4.072 -13.998 1.00 22.15 0.526 C ATOM 1602 O ILE B 72 20.562 -4.621 -15.030 1.00 23.87 -0.500 OA ATOM 1603 CB ILE B 72 23.061 -5.286 -13.822 1.00 24.38 0.030 C ATOM 1604 CG1 ILE B 72 23.856 -6.336 -13.049 1.00 26.24 0.017 C ATOM 1605 CG2 ILE B 72 23.939 -4.092 -14.136 1.00 23.69 0.001 C ATOM 1606 CD1 ILE B 72 24.963 -6.946 -13.947 1.00 23.26 -0.001 C ATOM 1607 N GLY B 73 20.589 -2.824 -13.699 1.00 19.12 -0.520 N ATOM 1608 HN GLY B 73 20.963 -2.360 -12.871 1.00 0.00 0.248 HD ATOM 1609 CA GLY B 73 19.667 -2.142 -14.586 1.00 19.31 0.246 C ATOM 1610 C GLY B 73 19.623 -0.658 -14.360 1.00 19.37 0.526 C ATOM 1611 O GLY B 73 20.497 -0.137 -13.687 1.00 21.87 -0.500 OA ATOM 1612 N THR B 74 18.664 0.016 -14.999 1.00 19.61 -0.520 N ATOM 1613 HN THR B 74 18.019 -0.513 -15.586 1.00 0.00 0.248 HD ATOM 1614 CA THR B 74 18.478 1.462 -14.912 1.00 19.07 0.268 C ATOM 1615 C THR B 74 17.781 1.833 -13.629 1.00 22.17 0.526 C ATOM 1616 O THR B 74 16.735 1.246 -13.290 1.00 19.62 -0.500 OA ATOM 1617 CB THR B 74 17.609 2.013 -16.096 1.00 19.04 0.211 C ATOM 1618 OG1 THR B 74 18.253 1.748 -17.346 1.00 24.28 -0.550 OA ATOM 1619 HG1 THR B 74 18.393 0.814 -17.445 1.00 0.00 0.310 HD ATOM 1620 CG2 THR B 74 17.380 3.537 -15.935 1.00 17.43 0.007 C ATOM 1621 N VAL B 75 18.365 2.824 -12.947 1.00 18.83 -0.520 N ATOM 1622 HN VAL B 75 19.183 3.275 -13.357 1.00 0.00 0.248 HD ATOM 1623 CA VAL B 75 17.897 3.294 -11.650 1.00 20.46 0.201 C ATOM 1624 C VAL B 75 17.797 4.833 -11.760 1.00 22.85 0.526 C ATOM 1625 O VAL B 75 18.733 5.518 -12.210 1.00 20.15 -0.500 OA ATOM 1626 CB VAL B 75 18.913 2.873 -10.500 1.00 22.69 0.033 C ATOM 1627 CG1 VAL B 75 18.609 3.564 -9.201 1.00 19.10 0.006 C ATOM 1628 CG2 VAL B 75 18.852 1.356 -10.287 1.00 18.68 0.006 C ATOM 1629 N LEU B 76 16.646 5.371 -11.382 1.00 21.32 -0.520 N ATOM 1630 HN LEU B 76 15.885 4.753 -11.100 1.00 0.00 0.248 HD ATOM 1631 CA LEU B 76 16.425 6.817 -11.353 1.00 19.82 0.204 C ATOM 1632 C LEU B 76 16.649 7.320 -9.936 1.00 21.74 0.526 C ATOM 1633 O LEU B 76 16.450 6.575 -8.989 1.00 25.18 -0.500 OA ATOM 1634 CB LEU B 76 14.993 7.156 -11.792 1.00 16.45 0.016 C ATOM 1635 CG LEU B 76 14.382 6.549 -13.058 1.00 15.15 0.054 C ATOM 1636 CD1 LEU B 76 13.076 7.198 -13.401 1.00 14.83 -0.014 C ATOM 1637 CD2 LEU B 76 15.338 6.668 -14.193 1.00 20.59 -0.014 C ATOM 1638 N VAL B 77 17.107 8.558 -9.784 1.00 23.03 -0.520 N ATOM 1639 HN VAL B 77 17.305 9.117 -10.614 1.00 0.00 0.248 HD ATOM 1640 CA VAL B 77 17.336 9.142 -8.468 1.00 17.63 0.201 C ATOM 1641 C VAL B 77 16.729 10.513 -8.390 1.00 17.51 0.526 C ATOM 1642 O VAL B 77 16.916 11.351 -9.290 1.00 16.69 -0.500 OA ATOM 1643 CB VAL B 77 18.851 9.240 -8.117 1.00 18.16 0.033 C ATOM 1644 CG1 VAL B 77 19.057 9.681 -6.632 1.00 20.02 0.006 C ATOM 1645 CG2 VAL B 77 19.502 7.872 -8.406 1.00 16.66 0.006 C ATOM 1646 N GLY B 78 15.998 10.766 -7.322 1.00 16.55 -0.520 N ATOM 1647 HN GLY B 78 16.025 10.138 -6.518 1.00 0.00 0.248 HD ATOM 1648 CA GLY B 78 15.156 11.944 -7.302 1.00 20.06 0.246 C ATOM 1649 C GLY B 78 14.373 12.126 -6.028 1.00 21.31 0.526 C ATOM 1650 O GLY B 78 14.470 11.288 -5.116 1.00 24.13 -0.500 OA ATOM 1651 N PRO B 79 13.608 13.217 -5.905 1.00 19.47 -0.257 N ATOM 1652 CA PRO B 79 12.849 13.419 -4.678 1.00 21.78 0.112 C ATOM 1653 C PRO B 79 11.546 12.599 -4.667 1.00 21.89 0.526 C ATOM 1654 O PRO B 79 10.450 13.136 -4.797 1.00 22.16 -0.500 OA ATOM 1655 CB PRO B 79 12.618 14.917 -4.650 1.00 17.28 -0.001 C ATOM 1656 CG PRO B 79 12.622 15.301 -6.052 1.00 20.54 0.036 C ATOM 1657 CD PRO B 79 13.425 14.332 -6.838 1.00 20.64 0.084 C ATOM 1658 N THR B 80 11.700 11.287 -4.552 1.00 24.38 -0.520 N ATOM 1659 HN THR B 80 12.645 10.907 -4.612 1.00 0.00 0.248 HD ATOM 1660 CA THR B 80 10.598 10.358 -4.345 1.00 22.15 0.268 C ATOM 1661 C THR B 80 10.363 10.182 -2.854 1.00 20.84 0.526 C ATOM 1662 O THR B 80 11.280 10.380 -2.057 1.00 20.99 -0.500 OA ATOM 1663 CB THR B 80 10.957 8.997 -4.990 1.00 21.20 0.211 C ATOM 1664 OG1 THR B 80 9.956 8.019 -4.674 1.00 22.05 -0.550 OA ATOM 1665 HG1 THR B 80 9.100 8.319 -4.957 1.00 0.00 0.310 HD ATOM 1666 CG2 THR B 80 12.338 8.513 -4.534 1.00 13.16 0.007 C ATOM 1667 N PRO B 81 9.102 10.022 -2.447 1.00 24.57 -0.257 N ATOM 1668 CA PRO B 81 8.823 9.810 -1.022 1.00 24.68 0.112 C ATOM 1669 C PRO B 81 9.383 8.521 -0.445 1.00 26.51 0.526 C ATOM 1670 O PRO B 81 9.832 8.537 0.708 1.00 32.43 -0.500 OA ATOM 1671 CB PRO B 81 7.296 9.851 -0.914 1.00 22.89 -0.001 C ATOM 1672 CG PRO B 81 6.860 10.568 -2.215 1.00 24.08 0.036 C ATOM 1673 CD PRO B 81 7.841 10.156 -3.227 1.00 21.46 0.084 C ATOM 1674 N VAL B 82 9.383 7.430 -1.223 1.00 23.91 -0.520 N ATOM 1675 HN VAL B 82 8.988 7.502 -2.160 1.00 0.00 0.248 HD ATOM 1676 CA VAL B 82 9.929 6.125 -0.788 1.00 24.09 0.201 C ATOM 1677 C VAL B 82 10.810 5.540 -1.867 1.00 21.54 0.526 C ATOM 1678 O VAL B 82 10.668 5.866 -3.024 1.00 26.47 -0.500 OA ATOM 1679 CB VAL B 82 8.802 5.092 -0.578 1.00 26.47 0.033 C ATOM 1680 CG1 VAL B 82 8.160 5.260 0.819 1.00 26.39 0.006 C ATOM 1681 CG2 VAL B 82 7.782 5.249 -1.684 1.00 24.12 0.006 C ATOM 1682 N ASN B 83 11.718 4.645 -1.541 1.00 16.61 -0.520 N ATOM 1683 HN ASN B 83 11.909 4.424 -0.564 1.00 0.00 0.248 HD ATOM 1684 CA ASN B 83 12.458 3.965 -2.636 1.00 16.90 0.217 C ATOM 1685 C ASN B 83 11.445 3.042 -3.282 1.00 19.55 0.526 C ATOM 1686 O ASN B 83 10.690 2.376 -2.579 1.00 18.36 -0.500 OA ATOM 1687 CB ASN B 83 13.630 3.131 -2.113 1.00 16.55 0.003 C ATOM 1688 CG ASN B 83 14.694 3.975 -1.448 1.00 22.00 0.675 C ATOM 1689 OD1 ASN B 83 15.183 4.939 -2.033 1.00 23.24 -0.470 OA ATOM 1690 ND2 ASN B 83 15.027 3.651 -0.186 1.00 22.85 -0.867 N ATOM 1691 1HD2 ASN B 83 14.621 2.851 0.299 1.00 0.00 0.344 HD ATOM 1692 2HD2 ASN B 83 15.745 4.220 0.263 1.00 0.00 0.344 HD ATOM 1693 N ILE B 84 11.390 3.033 -4.610 1.00 17.31 -0.520 N ATOM 1694 HN ILE B 84 12.073 3.581 -5.133 1.00 0.00 0.248 HD ATOM 1695 CA ILE B 84 10.381 2.263 -5.356 1.00 13.51 0.199 C ATOM 1696 C ILE B 84 11.108 1.337 -6.317 1.00 19.87 0.526 C ATOM 1697 O ILE B 84 11.895 1.805 -7.154 1.00 20.54 -0.500 OA ATOM 1698 CB ILE B 84 9.506 3.189 -6.198 1.00 10.82 0.030 C ATOM 1699 CG1 ILE B 84 8.623 4.022 -5.278 1.00 13.42 0.017 C ATOM 1700 CG2 ILE B 84 8.750 2.386 -7.259 1.00 11.48 0.001 C ATOM 1701 CD1 ILE B 84 8.101 5.305 -5.888 1.00 20.08 -0.001 C ATOM 1702 N ILE B 85 10.845 0.037 -6.234 1.00 19.47 -0.520 N ATOM 1703 HN ILE B 85 10.298 -0.319 -5.450 1.00 0.00 0.248 HD ATOM 1704 CA ILE B 85 11.332 -0.885 -7.255 1.00 19.69 0.199 C ATOM 1705 C ILE B 85 10.197 -1.121 -8.247 1.00 22.78 0.526 C ATOM 1706 O ILE B 85 9.160 -1.669 -7.858 1.00 24.74 -0.500 OA ATOM 1707 CB ILE B 85 11.710 -2.276 -6.635 1.00 18.51 0.030 C ATOM 1708 CG1 ILE B 85 12.679 -2.103 -5.442 1.00 19.44 0.017 C ATOM 1709 CG2 ILE B 85 12.233 -3.217 -7.725 1.00 14.76 0.001 C ATOM 1710 CD1 ILE B 85 14.006 -1.362 -5.728 1.00 22.90 -0.001 C ATOM 1711 N GLY B 86 10.396 -0.770 -9.519 1.00 19.72 -0.520 N ATOM 1712 HN GLY B 86 11.322 -0.463 -9.815 1.00 0.00 0.248 HD ATOM 1713 CA GLY B 86 9.316 -0.818 -10.488 1.00 14.65 0.246 C ATOM 1714 C GLY B 86 9.538 -1.906 -11.493 1.00 13.18 0.526 C ATOM 1715 O GLY B 86 10.438 -2.696 -11.363 1.00 13.07 -0.500 OA ATOM 1716 N ARG B 87 8.707 -1.951 -12.516 1.00 11.71 -0.520 N ATOM 1717 HN ARG B 87 8.067 -1.173 -12.676 1.00 0.00 0.248 HD ATOM 1718 CA ARG B 87 8.687 -3.099 -13.428 1.00 14.23 0.237 C ATOM 1719 C ARG B 87 9.981 -3.461 -14.162 1.00 19.73 0.526 C ATOM 1720 O ARG B 87 10.177 -4.623 -14.507 1.00 17.28 -0.500 OA ATOM 1721 CB ARG B 87 7.526 -2.971 -14.414 1.00 15.02 0.049 C ATOM 1722 CG ARG B 87 6.172 -3.102 -13.759 1.00 8.76 0.058 C ATOM 1723 CD ARG B 87 5.086 -3.117 -14.812 1.00 16.02 0.111 C ATOM 1724 NE ARG B 87 5.037 -1.904 -15.646 1.00 21.61 -0.493 N ATOM 1725 HE ARG B 87 4.665 -1.054 -15.222 1.00 0.00 0.294 HD ATOM 1726 CZ ARG B 87 5.444 -1.833 -16.917 1.00 21.15 0.814 C ATOM 1727 NH1 ARG B 87 6.050 -2.848 -17.498 1.00 18.57 -0.634 N ATOM 1728 1HH1 ARG B 87 6.236 -3.688 -16.950 1.00 0.00 0.361 HD ATOM 1729 2HH1 ARG B 87 6.361 -2.794 -18.468 1.00 0.00 0.361 HD ATOM 1730 NH2 ARG B 87 5.202 -0.740 -17.630 1.00 26.79 -0.634 N ATOM 1731 1HH2 ARG B 87 4.733 0.046 -17.180 1.00 0.00 0.361 HD ATOM 1732 2HH2 ARG B 87 5.513 -0.686 -18.600 1.00 0.00 0.361 HD ATOM 1733 N ASN B 88 10.863 -2.489 -14.402 1.00 18.56 -0.520 N ATOM 1734 HN ASN B 88 10.705 -1.549 -14.040 1.00 0.00 0.248 HD ATOM 1735 CA ASN B 88 12.055 -2.785 -15.187 1.00 17.41 0.217 C ATOM 1736 C ASN B 88 12.952 -3.741 -14.436 1.00 19.59 0.526 C ATOM 1737 O ASN B 88 13.613 -4.591 -15.044 1.00 20.40 -0.500 OA ATOM 1738 CB ASN B 88 12.835 -1.517 -15.534 1.00 19.90 0.003 C ATOM 1739 CG ASN B 88 13.350 -0.764 -14.324 1.00 15.28 0.675 C ATOM 1740 OD1 ASN B 88 12.603 -0.470 -13.399 1.00 22.61 -0.470 OA ATOM 1741 ND2 ASN B 88 14.640 -0.461 -14.321 1.00 16.65 -0.867 N ATOM 1742 1HD2 ASN B 88 15.262 -0.706 -15.091 1.00 0.00 0.344 HD ATOM 1743 2HD2 ASN B 88 14.987 0.046 -13.507 1.00 0.00 0.344 HD ATOM 1744 N LEU B 89 12.940 -3.651 -13.105 1.00 20.98 -0.520 N ATOM 1745 HN LEU B 89 12.368 -2.939 -12.651 1.00 0.00 0.248 HD ATOM 1746 CA LEU B 89 13.744 -4.569 -12.287 1.00 21.49 0.204 C ATOM 1747 C LEU B 89 12.941 -5.747 -11.720 1.00 20.99 0.526 C ATOM 1748 O LEU B 89 13.513 -6.730 -11.315 1.00 21.25 -0.500 OA ATOM 1749 CB LEU B 89 14.411 -3.799 -11.118 1.00 20.00 0.016 C ATOM 1750 CG LEU B 89 15.543 -2.820 -11.471 1.00 17.87 0.054 C ATOM 1751 CD1 LEU B 89 16.194 -2.306 -10.201 1.00 20.88 -0.014 C ATOM 1752 CD2 LEU B 89 16.574 -3.520 -12.356 1.00 17.17 -0.014 C ATOM 1753 N LEU B 90 11.626 -5.618 -11.667 1.00 20.01 -0.520 N ATOM 1754 HN LEU B 90 11.189 -4.752 -11.982 1.00 0.00 0.248 HD ATOM 1755 CA LEU B 90 10.792 -6.710 -11.159 1.00 22.17 0.204 C ATOM 1756 C LEU B 90 10.827 -7.864 -12.157 1.00 19.95 0.526 C ATOM 1757 O LEU B 90 10.927 -9.024 -11.773 1.00 21.08 -0.500 OA ATOM 1758 CB LEU B 90 9.344 -6.226 -10.894 1.00 17.71 0.016 C ATOM 1759 CG LEU B 90 9.086 -5.303 -9.689 1.00 16.96 0.054 C ATOM 1760 CD1 LEU B 90 7.626 -4.857 -9.618 1.00 11.88 -0.014 C ATOM 1761 CD2 LEU B 90 9.457 -6.025 -8.438 1.00 18.70 -0.014 C ATOM 1762 N THR B 91 10.822 -7.533 -13.442 1.00 23.70 -0.520 N ATOM 1763 HN THR B 91 10.781 -6.547 -13.698 1.00 0.00 0.248 HD ATOM 1764 CA THR B 91 10.874 -8.537 -14.499 1.00 23.96 0.268 C ATOM 1765 C THR B 91 12.184 -9.284 -14.445 1.00 24.81 0.526 C ATOM 1766 O THR B 91 12.219 -10.485 -14.665 1.00 26.72 -0.500 OA ATOM 1767 CB THR B 91 10.702 -7.901 -15.890 1.00 21.26 0.211 C ATOM 1768 OG1 THR B 91 11.511 -6.729 -15.955 1.00 25.49 -0.550 OA ATOM 1769 HG1 THR B 91 11.405 -6.336 -16.814 1.00 0.00 0.310 HD ATOM 1770 CG2 THR B 91 9.280 -7.489 -16.139 1.00 17.64 0.007 C ATOM 1771 N GLN B 92 13.247 -8.580 -14.079 1.00 25.95 -0.520 N ATOM 1772 HN GLN B 92 13.138 -7.593 -13.848 1.00 0.00 0.248 HD ATOM 1773 CA GLN B 92 14.586 -9.199 -14.000 1.00 27.31 0.210 C ATOM 1774 C GLN B 92 14.660 -10.290 -12.939 1.00 27.97 0.526 C ATOM 1775 O GLN B 92 15.220 -11.369 -13.207 1.00 30.31 -0.500 OA ATOM 1776 CB GLN B 92 15.682 -8.161 -13.717 1.00 24.09 0.053 C ATOM 1777 CG GLN B 92 16.082 -7.348 -14.919 1.00 25.97 -0.043 C ATOM 1778 CD GLN B 92 17.487 -6.720 -14.774 1.00 27.56 0.675 C ATOM 1779 OE1 GLN B 92 18.375 -7.246 -14.091 1.00 26.23 -0.470 OA ATOM 1780 NE2 GLN B 92 17.695 -5.633 -15.474 1.00 27.50 -0.867 N ATOM 1781 1HE2 GLN B 92 16.963 -5.199 -16.037 1.00 0.00 0.344 HD ATOM 1782 2HE2 GLN B 92 18.622 -5.219 -15.378 1.00 0.00 0.344 HD ATOM 1783 N ILE B 93 14.088 -10.017 -11.758 1.00 28.73 -0.520 N ATOM 1784 HN ILE B 93 13.609 -9.125 -11.634 1.00 0.00 0.248 HD ATOM 1785 CA ILE B 93 14.130 -10.960 -10.642 1.00 28.11 0.199 C ATOM 1786 C ILE B 93 12.950 -11.950 -10.665 1.00 30.61 0.526 C ATOM 1787 O ILE B 93 12.725 -12.688 -9.712 1.00 32.40 -0.500 OA ATOM 1788 CB ILE B 93 14.193 -10.222 -9.282 1.00 23.33 0.030 C ATOM 1789 CG1 ILE B 93 12.884 -9.498 -9.004 1.00 25.74 0.017 C ATOM 1790 CG2 ILE B 93 15.322 -9.243 -9.259 1.00 21.29 0.001 C ATOM 1791 CD1 ILE B 93 12.802 -8.984 -7.603 1.00 27.65 -0.001 C ATOM 1792 N GLY B 94 12.212 -11.959 -11.764 1.00 30.93 -0.520 N ATOM 1793 HN GLY B 94 12.339 -11.227 -12.463 1.00 0.00 0.248 HD ATOM 1794 CA GLY B 94 11.225 -12.998 -11.985 1.00 31.94 0.246 C ATOM 1795 C GLY B 94 9.899 -12.866 -11.266 1.00 30.20 0.526 C ATOM 1796 O GLY B 94 9.158 -13.823 -11.139 1.00 31.24 -0.500 OA ATOM 1797 N CYS B 95 9.486 -11.640 -11.041 1.00 27.82 -0.520 N ATOM 1798 HN CYS B 95 9.962 -10.858 -11.490 1.00 0.00 0.248 HD ATOM 1799 CA CYS B 95 8.374 -11.386 -10.172 1.00 26.76 0.088 C ATOM 1800 C CYS B 95 7.060 -11.354 -10.939 1.00 27.20 0.526 C ATOM 1801 O CYS B 95 6.935 -10.642 -11.938 1.00 27.85 -0.500 OA ATOM 1802 CB CYS B 95 8.646 -10.072 -9.489 1.00 27.09 0.143 C ATOM 1803 SG CYS B 95 7.595 -9.703 -8.145 1.00 36.34 0.015 SA ATOM 1804 N THR B 96 6.102 -12.162 -10.484 1.00 26.04 -0.520 N ATOM 1805 HN THR B 96 6.340 -12.819 -9.741 1.00 0.00 0.248 HD ATOM 1806 CA THR B 96 4.720 -12.160 -10.993 1.00 25.60 0.268 C ATOM 1807 C THR B 96 3.657 -11.799 -9.938 1.00 24.26 0.526 C ATOM 1808 O THR B 96 3.881 -11.873 -8.722 1.00 23.28 -0.500 OA ATOM 1809 CB THR B 96 4.301 -13.557 -11.549 1.00 27.82 0.211 C ATOM 1810 OG1 THR B 96 4.618 -14.563 -10.563 1.00 31.12 -0.550 OA ATOM 1811 HG1 THR B 96 4.363 -15.413 -10.901 1.00 0.00 0.310 HD ATOM 1812 CG2 THR B 96 5.025 -13.869 -12.846 1.00 24.73 0.007 C ATOM 1813 N LEU B 97 2.492 -11.400 -10.436 1.00 24.54 -0.520 N ATOM 1814 HN LEU B 97 2.432 -11.247 -11.443 1.00 0.00 0.248 HD ATOM 1815 CA LEU B 97 1.280 -11.164 -9.631 1.00 27.92 0.204 C ATOM 1816 C LEU B 97 0.330 -12.346 -9.831 1.00 30.25 0.526 C ATOM 1817 O LEU B 97 0.063 -12.760 -10.970 1.00 29.52 -0.500 OA ATOM 1818 CB LEU B 97 0.551 -9.905 -10.117 1.00 27.18 0.016 C ATOM 1819 CG LEU B 97 0.800 -8.522 -9.538 1.00 22.23 0.054 C ATOM 1820 CD1 LEU B 97 -0.104 -7.560 -10.209 1.00 23.52 -0.014 C ATOM 1821 CD2 LEU B 97 0.511 -8.532 -8.079 1.00 20.87 -0.014 C ATOM 1822 N ASN B 98 -0.196 -12.870 -8.732 1.00 32.20 -0.520 N ATOM 1823 HN ASN B 98 -0.076 -12.393 -7.838 1.00 0.00 0.248 HD ATOM 1824 CA ASN B 98 -0.942 -14.118 -8.789 1.00 34.86 0.217 C ATOM 1825 C ASN B 98 -2.258 -13.966 -8.039 1.00 34.26 0.526 C ATOM 1826 O ASN B 98 -2.282 -13.340 -6.992 1.00 36.18 -0.500 OA ATOM 1827 CB ASN B 98 -0.095 -15.258 -8.204 1.00 31.24 0.003 C ATOM 1828 CG ASN B 98 1.159 -15.557 -9.022 1.00 33.93 0.675 C ATOM 1829 OD1 ASN B 98 1.089 -16.202 -10.072 1.00 37.15 -0.470 OA ATOM 1830 ND2 ASN B 98 2.302 -15.045 -8.578 1.00 33.06 -0.867 N ATOM 1831 1HD2 ASN B 98 3.140 -15.245 -9.124 1.00 0.00 0.344 HD ATOM 1832 2HD2 ASN B 98 2.360 -14.512 -7.710 1.00 0.00 0.344 HD ATOM 1833 N PHE B 99 -3.339 -14.515 -8.595 1.00 36.76 -0.520 N ATOM 1834 HN PHE B 99 -3.289 -14.811 -9.570 1.00 0.00 0.248 HD ATOM 1835 CA PHE B 99 -4.605 -14.713 -7.862 1.00 36.49 0.214 C ATOM 1836 C PHE B 99 -5.529 -15.751 -8.510 1.00 35.50 0.526 C ATOM 1837 O PHE B 99 -5.492 -15.900 -9.771 1.00 37.49 -0.500 OA ATOM 1838 CB PHE B 99 -5.376 -13.400 -7.676 1.00 34.88 0.038 C ATOM 1839 AG PHE B 99 -5.718 -12.704 -8.948 1.00 36.75 0.011 A ATOM 1840 AD1 PHE B 99 -4.748 -12.012 -9.649 1.00 37.04 -0.011 A ATOM 1841 AD2 PHE B 99 -7.034 -12.625 -9.373 1.00 38.13 -0.011 A ATOM 1842 AE1 PHE B 99 -5.069 -11.246 -10.739 1.00 37.02 0.004 A ATOM 1843 AE2 PHE B 99 -7.379 -11.863 -10.478 1.00 37.11 0.004 A ATOM 1844 AZ PHE B 99 -6.401 -11.169 -11.159 1.00 36.24 -0.003 A TER 1845 PHE B 99 src/autogrid/Tests/hsg1_no_receptor_types.gpf0000454000017400001520000000205011031016067017706 0ustar mpmglparameter_file AD4.1_bound.dat # force field default parm file npts 4 4 4 # num.grid points in xyz gridfld hsg1_sm.maps.fld # grid_data_file spacing 0.375 # spacing(A) receptor hsg1_sm.pdbqt # macromolecule ligand_types A C HD N NA OA # ligand atom type gridcenter 2.5 6.5 -7.5 # xyz-coordinates or auto smooth 0.5 # store minimum energy w/in rad(A) map hsg1_sm.A.map # atom-specific affinity map map hsg1_sm.C.map # atom-specific affinity map map hsg1_sm.HD.map # atom-specific affinity map map hsg1_sm.N.map # atom-specific affinity map map hsg1_sm.NA.map # atom-specific affinity map map hsg1_sm.OA.map # atom-specific affinity map elecmap hsg1_sm.e.map # electrostatic potential map dsolvmap hsg1_sm.d.map # desolvation potential map dielectric -1 # <0, distance-dep.diel;>0, constant src/autogrid/Tests/hsg1_sm.gpf0000454000017400001520000000214211031016067014564 0ustar mpmglparameter_file AD4.1_bound.dat # force field default parm file npts 4 4 4 # num.grid points in xyz gridfld hsg1_sm.maps.fld # grid_data_file spacing 0.375 # spacing(A) receptor_types A C HD N NA OA SA # receptor atom types ligand_types A C HD N NA OA # ligand atom type receptor hsg1_sm.pdbqt # macromolecule gridcenter 2.5 6.5 -7.5 # xyz-coordinates or auto smooth 0.5 # store minimum energy w/in rad(A) map hsg1_sm.A.map # atom-specific affinity map map hsg1_sm.C.map # atom-specific affinity map map hsg1_sm.HD.map # atom-specific affinity map map hsg1_sm.N.map # atom-specific affinity map map hsg1_sm.NA.map # atom-specific affinity map map hsg1_sm.OA.map # atom-specific affinity map elecmap hsg1_sm.e.map # electrostatic potential map dsolvmap hsg1_sm.d.map # desolvation potential map dielectric -1 # <0, distance-dep.diel;>0, constant src/autogrid/Tests/hsg1_sm.pdbqt0000454000017400001520000002754410457451574015160 0ustar mpmglREMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0, 15-APR-1996 ATOM 1 N LEU A 23 -5.381 -0.564 -13.094 1.00125.58 -0.520 NA ATOM 2 HN LEU A 23 -5.706 0.272 -12.609 1.00100.00 0.248 HD ATOM 3 CA LEU A 23 -4.020 -1.020 -12.841 1.00125.08 0.204 C ATOM 4 C LEU A 23 -3.941 -1.718 -11.473 1.00123.67 0.526 C ATOM 5 O LEU A 23 -4.401 -1.178 -10.473 1.00125.94 -0.500 OA ATOM 6 CB LEU A 23 -3.115 0.206 -12.862 1.00127.31 0.016 C ATOM 7 CG LEU A 23 -1.629 -0.015 -12.771 1.00127.99 0.054 C ATOM 8 CD1 LEU A 23 -1.129 -0.547 -14.097 1.00129.29 -0.014 C ATOM 9 CD2 LEU A 23 -1.000 1.313 -12.416 1.00131.05 -0.014 C ATOM 10 N ASP A 25 -1.883 -2.413 -8.592 1.00118.83 -0.520 NA ATOM 11 HN ASP A 25 -2.760 -2.392 -8.071 1.00110.00 0.248 HD ATOM 12 CA ASP A 25 -0.777 -1.596 -8.154 1.00 18.91 0.246 C ATOM 13 C ASP A 25 -0.416 -1.957 -6.716 1.00 16.83 0.526 C ATOM 14 O ASP A 25 -0.981 -1.434 -5.771 1.00 17.64 -0.500 OA ATOM 15 CB ASP A 25 -1.211 -0.127 -8.283 1.00 16.55 -0.208 C ATOM 16 CG ASP A 25 -0.106 0.854 -8.021 1.00 21.74 0.620 C ATOM 17 OD1 ASP A 25 0.979 0.470 -7.549 1.00 22.87 -0.706 OA ATOM 18 OD2 ASP A 25 -0.351 2.041 -8.239 1.00 24.00 -0.706 OA ATOM 19 N THR A 26 0.596 -2.784 -6.542 1.00 15.44 -0.520 N ATOM 20 HN THR A 26 1.090 -3.161 -7.351 1.00 0.00 0.248 HD ATOM 21 CA THR A 26 1.006 -3.157 -5.206 1.00 15.16 0.268 C ATOM 22 C THR A 26 1.662 -2.019 -4.450 1.00 15.12 0.526 C ATOM 23 O THR A 26 1.899 -2.133 -3.231 1.00 12.07 -0.500 OA ATOM 24 CB THR A 26 1.973 -4.286 -5.261 1.00 17.69 0.211 C ATOM 25 OG1 THR A 26 3.132 -3.852 -5.957 1.00 16.60 -0.550 OA ATOM 26 HG1 THR A 26 3.750 -4.573 -5.992 1.00 0.00 0.310 HD ATOM 27 CG2 THR A 26 1.372 -5.474 -6.008 1.00 13.90 0.007 C ATOM 28 N GLY A 27 1.955 -0.915 -5.149 1.00 17.61 -0.520 N ATOM 29 HN GLY A 27 1.736 -0.861 -6.144 1.00 0.00 0.248 HD ATOM 30 CA GLY A 27 2.587 0.203 -4.475 1.00 14.06 0.246 C ATOM 31 C GLY A 27 1.563 1.163 -3.916 1.00 13.84 0.526 C ATOM 32 O GLY A 27 1.912 2.065 -3.156 1.00 14.08 -0.500 OA ATOM 33 N ALA A 28 0.315 1.043 -4.350 1.00 12.94 -0.520 N ATOM 34 HN ALA A 28 0.107 0.346 -5.065 1.00 0.00 0.248 HD ATOM 35 CA ALA A 28 -0.778 1.879 -3.837 1.00 13.20 0.215 C ATOM 36 C ALA A 28 -1.450 1.296 -2.577 1.00 17.23 0.526 C ATOM 37 O ALA A 28 -1.906 0.132 -2.580 1.00 15.43 -0.500 OA ATOM 38 CB ALA A 28 -1.824 2.037 -4.923 1.00 12.92 0.031 C ATOM 39 N ASP A 29 -1.556 2.114 -1.529 1.00 17.65 -0.520 N ATOM 40 HN ASP A 29 -1.110 3.030 -1.571 1.00 0.00 0.248 HD ATOM 41 CA ASP A 29 -2.293 1.738 -0.318 1.00 19.68 0.246 C ATOM 42 C ASP A 29 -3.786 1.694 -0.550 1.00 21.65 0.526 C ATOM 43 O ASP A 29 -4.466 0.833 -0.001 1.00 26.39 -0.500 OA ATOM 44 CB ASP A 29 -2.034 2.720 0.822 1.00 18.61 -0.208 C ATOM 45 CG ASP A 29 -0.592 2.733 1.269 1.00 23.38 0.620 C ATOM 46 OD1 ASP A 29 0.143 1.751 1.012 1.00 23.84 -0.706 OA ATOM 47 OD2 ASP A 29 -0.197 3.737 1.910 1.00 24.58 -0.706 OA ATOM 48 N GLY A 48 -1.303 11.359 -1.289 1.00 23.56 -0.520 NA ATOM 49 HN GLY A 48 -1.248 10.622 -0.586 1.00 0.00 0.248 HD ATOM 50 CA GLY A 48 -0.078 11.811 -1.937 1.00 28.25 0.246 C ATOM 51 C GLY A 48 0.569 10.786 -2.846 1.00 30.81 0.526 C ATOM 52 O GLY A 48 0.631 9.593 -2.517 1.00 30.06 -0.500 OA ATOM 53 N GLY A 49 0.833 11.199 -4.078 1.00 31.96 -0.520 N ATOM 54 HN GLY A 49 0.534 12.128 -4.375 1.00 0.00 0.248 HD ATOM 55 CA GLY A 49 1.543 10.342 -5.006 1.00 33.92 0.246 C ATOM 56 C GLY A 49 2.992 10.769 -5.103 1.00 37.71 0.526 C ATOM 57 O GLY A 49 3.578 11.278 -4.132 1.00 36.71 -0.500 OA ATOM 58 N ILE A 50 3.514 10.621 -6.317 1.00 39.37 -0.520 N ATOM 59 HN ILE A 50 2.888 10.300 -7.055 1.00 0.00 0.248 HD ATOM 60 CA ILE A 50 4.902 10.876 -6.689 1.00 40.56 0.199 C ATOM 61 C ILE A 50 5.119 12.397 -6.896 1.00 39.02 0.526 C ATOM 62 O ILE A 50 6.104 12.964 -6.422 1.00 40.72 -0.500 OA ATOM 63 CB ILE A 50 5.216 10.012 -7.969 1.00 40.75 0.030 C ATOM 64 CG1 ILE A 50 6.149 8.860 -7.604 1.00 39.18 0.017 C ATOM 65 CG2 ILE A 50 5.737 10.857 -9.100 1.00 42.58 0.001 C ATOM 66 CD1 ILE A 50 7.398 9.279 -7.019 1.00 39.03 -0.001 C ATOM 67 N ILE A 84 -6.661 2.805 -10.507 1.00 19.46 -0.520 NA ATOM 68 HN ILE A 84 -7.401 3.320 -10.030 1.00 0.00 0.248 HD ATOM 69 CA ILE A 84 -5.647 2.094 -9.717 1.00 18.70 0.199 C ATOM 70 C ILE A 84 -6.308 1.236 -8.622 1.00 15.24 0.526 C ATOM 71 O ILE A 84 -7.100 1.732 -7.786 1.00 16.01 -0.500 OA ATOM 72 CB ILE A 84 -4.642 3.105 -9.043 1.00 18.01 0.030 C ATOM 73 CG1 ILE A 84 -3.723 3.679 -10.090 1.00 21.46 0.017 C ATOM 74 CG2 ILE A 84 -3.839 2.462 -7.967 1.00 18.09 0.001 C ATOM 75 CD1 ILE A 84 -3.506 5.160 -9.819 1.00 21.77 -0.001 C ATOM 76 N LEU B 23 9.900 -0.256 -1.715 1.00 14.37 -0.520 NA ATOM 77 HN LEU B 23 10.135 0.676 -2.057 1.00 0.00 0.248 HD ATOM 78 CA LEU B 23 8.567 -0.760 -2.009 1.00 15.39 0.204 C ATOM 79 C LEU B 23 8.579 -1.491 -3.341 1.00 15.08 0.526 C ATOM 80 O LEU B 23 8.968 -0.929 -4.349 1.00 14.05 -0.500 OA ATOM 81 CB LEU B 23 7.667 0.433 -2.115 1.00 16.68 0.016 C ATOM 82 CG LEU B 23 6.209 0.230 -2.401 1.00 20.94 0.054 C ATOM 83 CD1 LEU B 23 5.532 -0.442 -1.211 1.00 18.77 -0.014 C ATOM 84 CD2 LEU B 23 5.653 1.622 -2.645 1.00 21.23 -0.014 C ATOM 85 N ASP B 25 6.687 -2.356 -6.456 1.00 19.08 -0.520 NA ATOM 86 HN ASP B 25 7.520 -2.508 -7.025 1.00 0.00 0.248 HD ATOM 87 CA ASP B 25 5.624 -1.499 -6.957 1.00 18.20 0.246 C ATOM 88 C ASP B 25 5.279 -1.824 -8.404 1.00 19.09 0.526 C ATOM 89 O ASP B 25 5.857 -1.278 -9.333 1.00 18.68 -0.500 OA ATOM 90 CB ASP B 25 6.076 -0.045 -6.802 1.00 18.15 -0.208 C ATOM 91 CG ASP B 25 4.961 0.955 -7.014 1.00 20.90 0.620 C ATOM 92 OD1 ASP B 25 3.950 0.622 -7.643 1.00 23.13 -0.706 OA ATOM 93 OD2 ASP B 25 5.108 2.095 -6.573 1.00 22.18 -0.706 OA ATOM 94 N THR B 26 4.281 -2.670 -8.604 1.00 14.92 -0.520 N ATOM 95 HN THR B 26 3.784 -3.051 -7.799 1.00 0.00 0.248 HD ATOM 96 CA THR B 26 3.875 -3.070 -9.937 1.00 13.68 0.268 C ATOM 97 C THR B 26 3.260 -1.892 -10.718 1.00 15.84 0.526 C ATOM 98 O THR B 26 3.189 -1.943 -11.936 1.00 18.69 -0.500 OA ATOM 99 CB THR B 26 2.891 -4.283 -9.878 1.00 15.43 0.211 C ATOM 100 OG1 THR B 26 1.724 -3.943 -9.125 1.00 15.52 -0.550 OA ATOM 101 HG1 THR B 26 1.126 -4.680 -9.089 1.00 0.00 0.310 HD ATOM 102 CG2 THR B 26 3.559 -5.468 -9.205 1.00 15.01 0.007 C ATOM 103 N GLY B 27 2.841 -0.830 -10.029 1.00 13.19 -0.520 N ATOM 104 HN GLY B 27 2.942 -0.805 -9.014 1.00 0.00 0.248 HD ATOM 105 CA GLY B 27 2.239 0.293 -10.733 1.00 13.54 0.246 C ATOM 106 C GLY B 27 3.291 1.259 -11.241 1.00 17.44 0.526 C ATOM 107 O GLY B 27 2.948 2.308 -11.825 1.00 18.85 -0.500 OA ATOM 108 N ALA B 28 4.561 0.993 -10.912 1.00 17.91 -0.520 N ATOM 109 HN ALA B 28 4.761 0.172 -10.341 1.00 0.00 0.248 HD ATOM 110 CA ALA B 28 5.678 1.848 -11.348 1.00 18.89 0.215 C ATOM 111 C ALA B 28 6.425 1.244 -12.552 1.00 20.66 0.526 C ATOM 112 O ALA B 28 6.927 0.100 -12.481 1.00 22.38 -0.500 OA ATOM 113 CB ALA B 28 6.656 2.098 -10.159 1.00 13.77 0.031 C ATOM 114 N ASP B 29 6.481 1.988 -13.670 1.00 20.64 -0.520 N ATOM 115 HN ASP B 29 5.982 2.877 -13.710 1.00 0.00 0.248 HD ATOM 116 CA ASP B 29 7.250 1.537 -14.830 1.00 14.85 0.246 C ATOM 117 C ASP B 29 8.710 1.440 -14.539 1.00 14.01 0.526 C ATOM 118 O ASP B 29 9.340 0.497 -14.971 1.00 17.76 -0.500 OA ATOM 119 CB ASP B 29 7.016 2.427 -16.008 1.00 15.99 -0.208 C ATOM 120 CG ASP B 29 5.565 2.536 -16.330 1.00 22.55 0.620 C ATOM 121 OD1 ASP B 29 4.845 1.535 -16.184 1.00 27.81 -0.706 OA ATOM 122 OD2 ASP B 29 5.093 3.638 -16.649 1.00 29.43 -0.706 OA ATOM 123 N GLY B 48 5.979 10.962 -14.204 1.00 31.53 -0.520 NA ATOM 124 HN GLY B 48 5.945 10.236 -14.920 1.00 0.00 0.248 HD ATOM 125 CA GLY B 48 4.723 11.472 -13.646 1.00 31.93 0.246 C ATOM 126 C GLY B 48 3.863 10.415 -12.975 1.00 33.10 0.526 C ATOM 127 O GLY B 48 3.792 9.255 -13.412 1.00 30.88 -0.500 OA ATOM 128 N GLY B 49 3.386 10.761 -11.793 1.00 32.08 -0.520 N ATOM 129 HN GLY B 49 3.674 11.644 -11.371 1.00 0.00 0.248 HD ATOM 130 CA GLY B 49 2.461 9.903 -11.092 1.00 34.90 0.246 C ATOM 131 C GLY B 49 1.246 10.693 -10.729 1.00 35.58 0.526 C ATOM 132 O GLY B 49 0.664 11.365 -11.572 1.00 36.70 -0.500 OA ATOM 133 N ILE B 50 0.736 10.402 -9.549 1.00 35.37 -0.520 N ATOM 134 HN ILE B 50 1.142 9.622 -9.032 1.00 0.00 0.248 HD ATOM 135 CA ILE B 50 -0.375 11.126 -8.934 1.00 35.93 0.199 C ATOM 136 C ILE B 50 0.233 12.435 -8.431 1.00 35.51 0.526 C ATOM 137 O ILE B 50 1.352 12.445 -7.894 1.00 34.79 -0.500 OA ATOM 138 CB ILE B 50 -0.926 10.276 -7.717 1.00 36.57 0.030 C ATOM 139 CG1 ILE B 50 -1.418 8.909 -8.219 1.00 38.14 0.017 C ATOM 140 CG2 ILE B 50 -2.017 10.990 -7.001 1.00 34.90 0.001 C ATOM 141 CD1 ILE B 50 -2.795 8.902 -8.795 1.00 36.99 -0.001 C ATOM 142 N ILE B 84 11.390 3.033 -4.610 1.00 17.31 -0.520 NA ATOM 143 HN ILE B 84 12.073 3.581 -5.133 1.00 0.00 0.248 HD ATOM 144 CA ILE B 84 10.381 2.263 -5.356 1.00 13.51 0.199 C ATOM 145 C ILE B 84 11.108 1.337 -6.317 1.00 19.87 0.526 C ATOM 146 O ILE B 84 11.895 1.805 -7.154 1.00 20.54 -0.500 OA ATOM 147 CB ILE B 84 9.506 3.189 -6.198 1.00 10.82 0.030 C ATOM 148 CG1 ILE B 84 8.623 4.022 -5.278 1.00 13.42 0.017 C ATOM 149 CG2 ILE B 84 8.750 2.386 -7.259 1.00 11.48 0.001 C ATOM 150 CD1 ILE B 84 8.101 5.305 -5.888 1.00 20.08 -0.001 C MASTER 1 0 0 0 0 0 0 0 150 0 0 0 END src/autogrid/Tests/hsg1_sm_minus_two_types.gpf0000454000017400001520000000214211031016070020106 0ustar mpmglparameter_file AD4.1_bound.dat # force field default parm file npts 4 4 4 # num.grid points in xyz gridfld hsg1_sm.maps.fld # grid_data_file spacing 0.375 # spacing(A) receptor_types A C HD N NA # receptor atom types ligand_types A C HD N NA OA # ligand atom type receptor hsg1_sm.pdbqt # macromolecule gridcenter 2.5 6.5 -7.5 # xyz-coordinates or auto smooth 0.5 # store minimum energy w/in rad(A) map hsg1_sm.A.map # atom-specific affinity map map hsg1_sm.C.map # atom-specific affinity map map hsg1_sm.HD.map # atom-specific affinity map map hsg1_sm.N.map # atom-specific affinity map map hsg1_sm.NA.map # atom-specific affinity map map hsg1_sm.OA.map # atom-specific affinity map elecmap hsg1_sm.e.map # electrostatic potential map dsolvmap hsg1_sm.d.map # desolvation potential map dielectric -l # <0, distance-dep.diel;>0, constant src/autogrid/Tests/hsg1_sm_no_parameter_file.gpf0000454000017400001520000000203610455463312020331 0ustar mpmglnpts 4 4 4 # num.grid points in xyz gridfld hsg1_sm.maps.fld # grid_data_file spacing 0.375 # spacing(A) receptor_types A C HD N NA OA SA # receptor atom types ligand_types A C HD N NA OA # ligand atom type receptor hsg1_sm.pdbqt # macromolecule gridcenter 2.5 6.5 -7.5 # xyz-coordinates or auto smooth 0.5 # store minimum energy w/in rad(A) map hsg1_sm.A.map # atom-specific affinity map map hsg1_sm.C.map # atom-specific affinity map map hsg1_sm.HD.map # atom-specific affinity map map hsg1_sm.N.map # atom-specific affinity map map hsg1_sm.NA.map # atom-specific affinity map map hsg1_sm.OA.map # atom-specific affinity map elecmap hsg1_sm.e.map # electrostatic potential map dsolvmap hsg1_sm.d.map # desolvation potential map dielectric -1 # <0, distance-dep.diel;>0, constant src/autogrid/Tests/py_hsg1_sm.A.map0000444000017400001520000000202311031016314015444 0ustar mpmglGRID_PARAMETER_FILE ./hsg1_sm_no_parameter_file.gpf GRID_DATA_FILE hsg1_sm.maps.fld MACROMOLECULE hsg1_sm.pdbqt SPACING 0.375 NELEMENTS 4 4 4 CENTER 2.500 6.500 -7.500 -0.184 -0.177 -0.178 -0.181 -0.190 -0.201 -0.198 -0.199 -0.199 -0.201 -0.237 -0.238 -0.236 -0.231 -0.225 -0.275 -0.280 -0.279 -0.270 -0.257 -0.314 -0.323 -0.319 -0.310 -0.271 -0.181 -0.176 -0.175 -0.179 -0.190 -0.198 -0.196 -0.196 -0.197 -0.201 -0.232 -0.235 -0.237 -0.230 -0.226 -0.280 -0.285 -0.282 -0.274 -0.263 -0.323 -0.325 -0.324 -0.312 -0.264 -0.178 -0.173 -0.174 -0.179 -0.189 -0.194 -0.191 -0.194 -0.196 -0.200 -0.229 -0.232 -0.232 -0.227 -0.226 -0.276 -0.282 -0.279 -0.271 -0.258 -0.319 -0.321 -0.318 -0.310 -0.262 -0.174 -0.171 -0.173 -0.180 -0.191 -0.191 -0.189 -0.192 -0.194 -0.201 -0.222 -0.226 -0.228 -0.228 -0.225 -0.267 -0.272 -0.270 -0.263 -0.256 -0.307 -0.309 -0.307 -0.295 -0.261 -0.172 -0.168 -0.172 -0.179 -0.191 -0.187 -0.184 -0.187 -0.194 -0.203 -0.212 -0.218 -0.222 -0.226 -0.227 -0.254 -0.257 -0.260 -0.253 -0.252 -0.291 -0.295 -0.288 -0.281 -0.261 src/autogrid/Tests/py_hsg1_sm.C.map0000444000017400001520000000202311031016314015446 0ustar mpmglGRID_PARAMETER_FILE ./hsg1_sm_no_parameter_file.gpf GRID_DATA_FILE hsg1_sm.maps.fld MACROMOLECULE hsg1_sm.pdbqt SPACING 0.375 NELEMENTS 4 4 4 CENTER 2.500 6.500 -7.500 -0.232 -0.225 -0.226 -0.229 -0.238 -0.248 -0.244 -0.247 -0.247 -0.249 -0.284 -0.285 -0.283 -0.279 -0.273 -0.323 -0.328 -0.328 -0.318 -0.306 -0.363 -0.371 -0.368 -0.359 -0.318 -0.228 -0.224 -0.223 -0.227 -0.238 -0.245 -0.243 -0.243 -0.245 -0.248 -0.279 -0.283 -0.286 -0.279 -0.274 -0.328 -0.333 -0.330 -0.322 -0.310 -0.372 -0.374 -0.373 -0.361 -0.313 -0.225 -0.221 -0.222 -0.227 -0.237 -0.242 -0.238 -0.241 -0.244 -0.247 -0.277 -0.280 -0.279 -0.274 -0.272 -0.324 -0.329 -0.328 -0.319 -0.305 -0.367 -0.370 -0.367 -0.359 -0.311 -0.221 -0.219 -0.220 -0.228 -0.238 -0.238 -0.237 -0.239 -0.241 -0.247 -0.270 -0.273 -0.275 -0.275 -0.270 -0.315 -0.320 -0.318 -0.310 -0.303 -0.356 -0.357 -0.355 -0.343 -0.310 -0.219 -0.215 -0.219 -0.226 -0.238 -0.234 -0.231 -0.233 -0.240 -0.249 -0.259 -0.265 -0.270 -0.273 -0.273 -0.302 -0.305 -0.307 -0.299 -0.298 -0.339 -0.342 -0.335 -0.328 -0.308 src/autogrid/Tests/py_hsg1_sm.HD.map0000444000017400001520000000171511031016314015566 0ustar mpmglGRID_PARAMETER_FILE ./hsg1_sm_no_parameter_file.gpf GRID_DATA_FILE hsg1_sm.maps.fld MACROMOLECULE hsg1_sm.pdbqt SPACING 0.375 NELEMENTS 4 4 4 CENTER 2.500 6.500 -7.500 0.008 0.009 0.009 0.009 0.007 0.005 0.006 0.007 0.006 0.004 0.001 0.002 0.002 0.002 -0.001 -0.007 -0.005 -0.005 -0.006 -0.009 -0.019 -0.016 -0.016 -0.017 -0.021 0.008 0.009 0.010 0.009 0.007 0.006 0.007 0.007 0.006 0.004 0.001 0.003 0.003 0.002 -0.002 -0.006 -0.004 -0.004 -0.006 -0.010 -0.017 -0.015 -0.015 -0.017 -0.021 0.008 0.009 0.009 0.008 0.006 0.006 0.007 0.007 0.006 0.003 0.002 0.003 0.003 0.001 -0.002 -0.005 -0.004 -0.004 -0.007 -0.010 -0.016 -0.014 -0.015 -0.018 -0.021 0.009 0.010 0.009 0.008 0.006 0.007 0.008 0.007 0.006 0.003 0.003 0.003 0.003 0.001 -0.002 -0.004 -0.004 -0.004 -0.007 -0.010 -0.015 -0.014 -0.015 -0.018 -0.022 0.009 0.010 0.009 0.008 0.005 0.007 0.008 0.007 0.006 0.003 0.003 0.004 0.003 0.001 -0.002 -0.004 -0.003 -0.004 -0.007 -0.010 -0.015 -0.014 -0.016 -0.019 -0.023 src/autogrid/Tests/py_hsg1_sm.N.map0000444000017400001520000000202311031016314015461 0ustar mpmglGRID_PARAMETER_FILE ./hsg1_sm_no_parameter_file.gpf GRID_DATA_FILE hsg1_sm.maps.fld MACROMOLECULE hsg1_sm.pdbqt SPACING 0.375 NELEMENTS 4 4 4 CENTER 2.500 6.500 -7.500 -0.206 -0.199 -0.200 -0.204 -0.214 -0.221 -0.216 -0.218 -0.221 -0.227 -0.256 -0.254 -0.252 -0.255 -0.252 -0.302 -0.305 -0.304 -0.296 -0.287 -0.353 -0.358 -0.356 -0.345 -0.333 -0.203 -0.198 -0.198 -0.203 -0.214 -0.219 -0.214 -0.215 -0.219 -0.227 -0.251 -0.251 -0.253 -0.254 -0.252 -0.302 -0.304 -0.303 -0.296 -0.291 -0.359 -0.364 -0.363 -0.349 -0.335 -0.201 -0.196 -0.197 -0.203 -0.215 -0.216 -0.211 -0.213 -0.218 -0.225 -0.249 -0.248 -0.248 -0.250 -0.251 -0.296 -0.300 -0.302 -0.296 -0.290 -0.354 -0.360 -0.357 -0.348 -0.334 -0.197 -0.194 -0.195 -0.203 -0.215 -0.212 -0.210 -0.212 -0.216 -0.226 -0.244 -0.243 -0.246 -0.251 -0.250 -0.290 -0.294 -0.296 -0.294 -0.291 -0.342 -0.346 -0.345 -0.337 -0.329 -0.195 -0.191 -0.194 -0.201 -0.213 -0.208 -0.205 -0.207 -0.214 -0.226 -0.236 -0.238 -0.242 -0.250 -0.252 -0.279 -0.282 -0.289 -0.289 -0.290 -0.328 -0.330 -0.328 -0.323 -0.320 src/autogrid/Tests/py_hsg1_sm.NA.map0000444000017400001520000000202311031016314015562 0ustar mpmglGRID_PARAMETER_FILE ./hsg1_sm_no_parameter_file.gpf GRID_DATA_FILE hsg1_sm.maps.fld MACROMOLECULE hsg1_sm.pdbqt SPACING 0.375 NELEMENTS 4 4 4 CENTER 2.500 6.500 -7.500 -0.204 -0.197 -0.198 -0.201 -0.211 -0.222 -0.215 -0.217 -0.218 -0.225 -0.266 -0.260 -0.255 -0.254 -0.250 -0.350 -0.337 -0.321 -0.301 -0.286 -0.535 -0.484 -0.423 -0.372 -0.338 -0.202 -0.197 -0.196 -0.200 -0.212 -0.219 -0.213 -0.213 -0.217 -0.224 -0.257 -0.254 -0.254 -0.252 -0.249 -0.332 -0.324 -0.312 -0.298 -0.288 -0.478 -0.444 -0.405 -0.363 -0.335 -0.199 -0.194 -0.195 -0.200 -0.212 -0.214 -0.209 -0.211 -0.216 -0.222 -0.250 -0.248 -0.247 -0.247 -0.247 -0.310 -0.309 -0.304 -0.293 -0.285 -0.413 -0.399 -0.375 -0.352 -0.329 -0.195 -0.192 -0.193 -0.201 -0.213 -0.210 -0.207 -0.209 -0.213 -0.223 -0.243 -0.241 -0.242 -0.247 -0.246 -0.294 -0.294 -0.294 -0.289 -0.285 -0.362 -0.358 -0.348 -0.333 -0.322 -0.193 -0.189 -0.192 -0.199 -0.211 -0.206 -0.203 -0.204 -0.211 -0.223 -0.233 -0.235 -0.238 -0.245 -0.248 -0.277 -0.278 -0.284 -0.283 -0.284 -0.330 -0.329 -0.323 -0.316 -0.311 src/autogrid/Tests/py_hsg1_sm.OA.map0000444000017400001520000000202311031016314015563 0ustar mpmglGRID_PARAMETER_FILE ./hsg1_sm_no_parameter_file.gpf GRID_DATA_FILE hsg1_sm.maps.fld MACROMOLECULE hsg1_sm.pdbqt SPACING 0.375 NELEMENTS 4 4 4 CENTER 2.500 6.500 -7.500 -0.250 -0.243 -0.244 -0.248 -0.258 -0.266 -0.260 -0.263 -0.265 -0.273 -0.313 -0.305 -0.300 -0.302 -0.302 -0.401 -0.387 -0.370 -0.356 -0.341 -0.599 -0.548 -0.488 -0.436 -0.402 -0.247 -0.243 -0.243 -0.247 -0.259 -0.264 -0.257 -0.259 -0.263 -0.273 -0.304 -0.299 -0.299 -0.300 -0.299 -0.382 -0.372 -0.361 -0.351 -0.341 -0.540 -0.506 -0.468 -0.427 -0.401 -0.245 -0.240 -0.241 -0.247 -0.259 -0.260 -0.254 -0.256 -0.261 -0.270 -0.298 -0.292 -0.292 -0.294 -0.297 -0.360 -0.356 -0.353 -0.346 -0.339 -0.475 -0.461 -0.439 -0.416 -0.397 -0.241 -0.238 -0.239 -0.247 -0.259 -0.256 -0.253 -0.254 -0.257 -0.269 -0.290 -0.286 -0.287 -0.294 -0.294 -0.345 -0.342 -0.342 -0.342 -0.339 -0.423 -0.418 -0.414 -0.400 -0.389 -0.238 -0.234 -0.237 -0.243 -0.255 -0.251 -0.248 -0.249 -0.255 -0.268 -0.280 -0.280 -0.283 -0.291 -0.295 -0.329 -0.329 -0.334 -0.336 -0.339 -0.389 -0.388 -0.386 -0.383 -0.379 src/autogrid/Tests/py_hsg1_sm.d.map0000444000017400001520000000162611031016314015517 0ustar mpmglGRID_PARAMETER_FILE ./hsg1_sm_no_parameter_file.gpf GRID_DATA_FILE hsg1_sm.maps.fld MACROMOLECULE hsg1_sm.pdbqt SPACING 0.375 NELEMENTS 4 4 4 CENTER 2.500 6.500 -7.500 0.572 0.571 0.577 0.577 0.582 0.560 0.564 0.581 0.577 0.578 0.567 0.573 0.576 0.583 0.581 0.575 0.579 0.582 0.584 0.582 0.590 0.586 0.588 0.583 0.577 0.572 0.577 0.582 0.579 0.581 0.569 0.565 0.575 0.574 0.575 0.568 0.576 0.584 0.583 0.572 0.581 0.576 0.579 0.575 0.578 0.594 0.586 0.590 0.587 0.586 0.574 0.575 0.576 0.580 0.579 0.571 0.570 0.574 0.570 0.564 0.579 0.574 0.574 0.570 0.565 0.574 0.578 0.582 0.573 0.569 0.588 0.584 0.588 0.595 0.590 0.571 0.574 0.571 0.577 0.577 0.572 0.574 0.573 0.561 0.560 0.578 0.575 0.575 0.570 0.553 0.577 0.574 0.574 0.570 0.565 0.583 0.578 0.583 0.587 0.586 0.567 0.564 0.566 0.564 0.561 0.566 0.567 0.563 0.558 0.555 0.568 0.569 0.569 0.565 0.549 0.577 0.576 0.570 0.560 0.559 0.573 0.572 0.571 0.572 0.571 src/autogrid/Tests/py_hsg1_sm.e.map0000444000017400001520000000202311031016315015511 0ustar mpmglGRID_PARAMETER_FILE ./hsg1_sm_no_parameter_file.gpf GRID_DATA_FILE hsg1_sm.maps.fld MACROMOLECULE hsg1_sm.pdbqt SPACING 0.375 NELEMENTS 4 4 4 CENTER 2.500 6.500 -7.500 -0.717 -0.717 -0.719 -0.722 -0.724 -0.566 -0.569 -0.574 -0.581 -0.587 -0.417 -0.423 -0.433 -0.445 -0.455 -0.263 -0.272 -0.287 -0.305 -0.323 -0.089 -0.103 -0.130 -0.157 -0.187 -0.724 -0.725 -0.729 -0.735 -0.739 -0.574 -0.579 -0.584 -0.592 -0.600 -0.428 -0.435 -0.444 -0.455 -0.466 -0.276 -0.285 -0.300 -0.317 -0.336 -0.111 -0.126 -0.147 -0.172 -0.198 -0.728 -0.731 -0.738 -0.746 -0.755 -0.583 -0.587 -0.596 -0.604 -0.613 -0.440 -0.447 -0.457 -0.468 -0.479 -0.295 -0.304 -0.316 -0.334 -0.348 -0.139 -0.150 -0.168 -0.192 -0.216 -0.730 -0.738 -0.744 -0.756 -0.767 -0.590 -0.596 -0.605 -0.614 -0.624 -0.453 -0.460 -0.469 -0.483 -0.494 -0.316 -0.324 -0.335 -0.349 -0.366 -0.169 -0.178 -0.191 -0.216 -0.238 -0.730 -0.738 -0.750 -0.762 -0.775 -0.596 -0.605 -0.614 -0.625 -0.636 -0.467 -0.474 -0.486 -0.496 -0.506 -0.337 -0.345 -0.356 -0.370 -0.384 -0.197 -0.205 -0.220 -0.239 -0.263 src/autogrid/Tests/test_autogrid4.py0000444000017400001520000003060011745633666016065 0ustar mpmgl#! /usr/bin/env python # # # $Id: test_autogrid4.py,v 1.16 2012/04/24 23:31:02 mp Exp $ # """ Test AutoGrid. """ #______________________________________________________________________________ # import sys import os import types import unittest import getopt import subprocess from string import split, strip #______________________________________________________________________________ # # Global variables autogrid_executable = "../autogrid4" # where the AutoGrid executable resides gpf_directory = '.' # where the input GPF files reside test_output_directory = '.' # where the GLG files will be written try: opts, argv = getopt.getopt(sys.argv[1:], "d:g:e:o:", ["gpf-directory=","gpf-directory=","executable=","test-output-directory="]) except getopt.GetoptError, v: usage() sys.exit(2) for o,a in opts: if o in ("-d", "--gpf-directory"): gpf_directory = a if o in ("-g", "--gpf-directory"): gpf_directory = a if o in ("-e", "--executable"): autogrid_executable = a if o in ("-o","--test-output-directory"): test_output_directory = a built_maps = False #no parameter library keyword built_maps_no_parameter_library = False #parse all the receptor types from the receptor input file built_maps_no_receptor_types = False #parse two extra receptor types from the receptor input file built_maps_minus_two_types = False #no receptor types, ligand_types keyword preceeds receptor filename built_maps_ligand_types_before_receptor = False #missing_map for ligand_types keyword built_missing_map = False #______________________________________________________________________________ def usage(): """Print out the usage of this command.""" print """Usage: python test_autogrid4.py [-d ] [-e ] [-o ] where: -d, --gpf-directory specifies the directory containing the GPFs to be tested; this flag is optional; default is '.' -e, --executable specifies the path to the AutoGrid executable to be tested; this flag is optional; default is '../autogrid4' -o, --test-output-directory specifies the directory where the output GLGs will be written; this flag is optional; default is '.' NOTE: these may be relative to the directory where this script was invoked. """ #______________________________________________________________________________ def run_AutoGrid( gpf_filename, glg_filename ): """Launch AutoGrid, using the specified AutoGrid executable and GPF, create the specified GLG, and trap all the outputs from standard output and standard error.""" gpf = gpf_directory + os.sep + gpf_filename glg = test_output_directory + os.sep + glg_filename rm(glg) command = [ autogrid_executable, '-p', gpf, '-l', glg ] print '\nRunning ' + autogrid_executable + ' using GPF "'+gpf+'", saving results in "'+glg+'":' try: rc = subprocess.call( command ) #print 'autogrid returned ', rc # DEBUG return find_success_in_GLG(glg_filename) except OSError, e: print "\nUnable to run " + autogrid_executable + " :", e return False #______________________________________________________________________________ def find_success_in_GLG( glg_filename ): """Open the AutoGrid GLG, and look for the string "Successful Completion" in the last 10 lines of the file.""" glg = test_output_directory + os.sep + glg_filename try: fptr = open( glg ) lines = fptr.readlines() fptr.close() success = False for l in lines[-10:]: if l.find( "Successful Completion" ) > -1: success = True return success except: return False #______________________________________________________________________________ def rm( filename ): """Remove single file""" # no regular expression wildcards, e.g. * or ?, allowed if os.access(filename, os.F_OK) : try: os.remove( filename ) except OSError,e: print 'unable to remove '+filename #______________________________________________________________________________ class AutoGrid_hsg1_sm_test(unittest.TestCase): def setUp(self): """Set up for autogrid4 tests. Locate the autogrid binary now during setUp. """ global built_maps self.autogrid = autogrid_executable if not built_maps: # Make sure you remove all the products of AutoGrid from any previous tests. #rm("hsg1_sm.*map*") built_maps = run_AutoGrid('hsg1_sm.gpf', 'hsg1_sm.glg') def tearDown(self): #??remove map here pass # def run_cmd(self, cmd_str): # global built_maps # (i,o,e) = os.popen3(cmd_str) # trap all the outputs # #print 'calculating maps...' # os.wait() # for the child process to finish # built_maps = True def compare_autogrid4_maps(self, stem, maptype, precision=2): """Compare autogrid4_maps from C vs python allow .225 vs .226 to pass using 'precision' allow .526 vs .524 to pass using 0.5 'percentage' check """ # read in 'c' and 'py' maps c_autogrid4_map = test_output_directory + os.sep + stem + '.' + maptype +'.map' fptr = open(c_autogrid4_map) c_autogrid4_lines = fptr.readlines() fptr.close() #read in python AutoGrid4 results py_autogrid4_map = gpf_directory + os.sep + 'py_' + stem +'.'+ maptype+'.map' fptr = open(py_autogrid4_map) py_autogrid4_lines = fptr.readlines() fptr.close() # skip starting lines self.assertEqual(len(c_autogrid4_lines), len(py_autogrid4_lines)) for atomL, py_atomL in zip(c_autogrid4_lines[6:], py_autogrid4_lines[6:]): c_num = float(strip(atomL)) py_num = float(strip(py_atomL)) if abs(c_num)>.30: # use percentage difference for large(r) values: # allowing up to 0.5% error #if ((abs(c_num-py_num)/(c_num))*100.<.5)==False: # print "c_num=", c_num," py_num=", py_num, "test=", (abs(c_num-py_num)/(c_num))*100. self.assertEquals(((abs(c_num-py_num)/(c_num))*100.)<.5, True) else: #but use precision only for smaller values cutoff = 10**(-precision) self.assertEqual(abs(c_num-py_num)0, constant src/autogrid/Tests/x1hpv_CASE1.gpf0000666000017400001520000000270411160300216015151 0ustar mpmglnpts 6 6 6 # num.grid points in xyz gridfld x1hpv.maps.fld # grid_data_file spacing 0.375 # spacing(A) receptor_types A C HD N OA SA # receptor atom types ligand_types A C HD N NA OA SA CL F S BR # ligand atom types receptor x1hpv.pdbqt # macromolecule gridcenter -0.114 -1.692 0.058 # xyz-coordinates or auto smooth 0.5 # store minimum energy w/in rad(A) #map x1hpv.A.map # atom-specific affinity map # BUG?: COMMENT THIS OR THE NEXT LINE TO GET A SEGFAULT map x1hpv.C.map # atom-specific affinity map map x1hpv.HD.map # atom-specific affinity map map x1hpv.N.map # atom-specific affinity map map x1hpv.NA.map # atom-specific affinity map map x1hpv.OA.map # atom-specific affinity map map x1hpv.SA.map # atom-specific affinity map map x1hpv.CL.map # atom-specific affinity map map x1hpv.F.map # atom-specific affinity map map x1hpv.S.map # atom-specific affinity map map x1hpv.BR.map # atom-specific affinity map elecmap x1hpv.e.map # electrostatic potential map dsolvmap x1hpv.d.map # desolvation potential map dielectric -0.1465 # <0, AD4 distance-dep.diel;>0, constant src/autogrid/Tests/x1hpv_CASE2.gpf0000666000017400001520000000270211160300216015150 0ustar mpmglnpts 6 6 6 # num.grid points in xyz gridfld x1hpv.maps.fld # grid_data_file spacing 0.375 # spacing(A) receptor_types A C HD N OA SA # receptor atom types ligand_types A C HD N NA OA SA CL F S BR # ligand atom types receptor x1hpv.pdbqt # macromolecule gridcenter -0.114 -1.692 0.058 # xyz-coordinates or auto smooth 0.5 # store minimum energy w/in rad(A) map x1hpv.A.map # atom-specific affinity map map x1hpv.C.map # atom-specific affinity map map x1hpv.HD.map # atom-specific affinity map map x1hpv.N.map # atom-specific affinity map map x1hpv.NA.map # atom-specific affinity map map x1hpv.OA.map # atom-specific affinity map map x1hpv.SA.map # atom-specific affinity map map x1hpv.CL.map # atom-specific affinity map map x1hpv.F.map # atom-specific affinity map map x1hpv.S.map # atom-specific affinity map map x1hpv.BR.map # atom-specific affinity map #elecmap x1hpv.e.map # electrostatic potential map # SEGFAULT IF COMMENTED dsolvmap x1hpv.d.map # desolvation potential map # SEGFAULT IF COMMENTED dielectric -0.1465 # <0, AD4 distance-dep.diel;>0, constant src/autogrid/Tests/x1hpv_CASE3.gpf0000666000017400001520000000270211160300216015151 0ustar mpmglnpts 6 6 6 # num.grid points in xyz gridfld x1hpv.maps.fld # grid_data_file spacing 0.375 # spacing(A) receptor_types A C HD N OA SA # receptor atom types ligand_types A C HD N NA OA SA CL F S BR # ligand atom types receptor x1hpv.pdbqt # macromolecule gridcenter -0.114 -1.692 0.058 # xyz-coordinates or auto smooth 0.5 # store minimum energy w/in rad(A) map x1hpv.A.map # atom-specific affinity map map x1hpv.C.map # atom-specific affinity map map x1hpv.HD.map # atom-specific affinity map map x1hpv.N.map # atom-specific affinity map map x1hpv.NA.map # atom-specific affinity map map x1hpv.OA.map # atom-specific affinity map map x1hpv.SA.map # atom-specific affinity map map x1hpv.CL.map # atom-specific affinity map map x1hpv.F.map # atom-specific affinity map map x1hpv.S.map # atom-specific affinity map map x1hpv.BR.map # atom-specific affinity map elecmap x1hpv.e.map # electrostatic potential map # SEGFAULT IF COMMENTED #dsolvmap x1hpv.d.map # desolvation potential map # SEGFAULT IF COMMENTED dielectric -0.1465 # 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But MiNT is downward compatible to TOS, so this should # be no problem. atarist[e]:*MiNT:*:* | atarist[e]:*mint:*:* | atarist[e]:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; atari*:*MiNT:*:* | atari*:*mint:*:* | atarist[e]:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; *falcon*:*MiNT:*:* | *falcon*:*mint:*:* | *falcon*:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; milan*:*MiNT:*:* | milan*:*mint:*:* | *milan*:*TOS:*:*) echo m68k-milan-mint${UNAME_RELEASE} exit ;; hades*:*MiNT:*:* | hades*:*mint:*:* | *hades*:*TOS:*:*) echo m68k-hades-mint${UNAME_RELEASE} exit ;; *:*MiNT:*:* | *:*mint:*:* | *:*TOS:*:*) echo m68k-unknown-mint${UNAME_RELEASE} exit ;; m68k:machten:*:*) echo m68k-apple-machten${UNAME_RELEASE} exit ;; powerpc:machten:*:*) echo powerpc-apple-machten${UNAME_RELEASE} exit ;; RISC*:Mach:*:*) echo mips-dec-mach_bsd4.3 exit ;; RISC*:ULTRIX:*:*) echo mips-dec-ultrix${UNAME_RELEASE} exit ;; VAX*:ULTRIX*:*:*) echo vax-dec-ultrix${UNAME_RELEASE} exit ;; 2020:CLIX:*:* | 2430:CLIX:*:*) echo clipper-intergraph-clix${UNAME_RELEASE} exit ;; mips:*:*:UMIPS | mips:*:*:RISCos) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #ifdef __cplusplus #include /* for printf() prototype */ int main (int argc, char *argv[]) { #else int main (argc, argv) int argc; char *argv[]; { #endif #if defined (host_mips) && defined (MIPSEB) #if defined (SYSTYPE_SYSV) printf ("mips-mips-riscos%ssysv\n", argv[1]); exit (0); #endif #if defined (SYSTYPE_SVR4) printf ("mips-mips-riscos%ssvr4\n", argv[1]); exit (0); #endif #if defined (SYSTYPE_BSD43) || defined(SYSTYPE_BSD) printf ("mips-mips-riscos%sbsd\n", argv[1]); exit (0); #endif #endif exit (-1); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && dummyarg=`echo "${UNAME_RELEASE}" | sed -n 's/\([0-9]*\).*/\1/p'` && SYSTEM_NAME=`$dummy $dummyarg` && { echo "$SYSTEM_NAME"; exit; } echo mips-mips-riscos${UNAME_RELEASE} exit ;; Motorola:PowerMAX_OS:*:*) echo powerpc-motorola-powermax exit ;; Motorola:*:4.3:PL8-*) echo powerpc-harris-powermax exit ;; Night_Hawk:*:*:PowerMAX_OS | Synergy:PowerMAX_OS:*:*) echo powerpc-harris-powermax exit ;; Night_Hawk:Power_UNIX:*:*) echo powerpc-harris-powerunix exit ;; m88k:CX/UX:7*:*) echo m88k-harris-cxux7 exit ;; m88k:*:4*:R4*) echo m88k-motorola-sysv4 exit ;; m88k:*:3*:R3*) echo m88k-motorola-sysv3 exit ;; AViiON:dgux:*:*) # DG/UX returns AViiON for all architectures UNAME_PROCESSOR=`/usr/bin/uname -p` if [ $UNAME_PROCESSOR = mc88100 ] || [ $UNAME_PROCESSOR = mc88110 ] then if [ ${TARGET_BINARY_INTERFACE}x = m88kdguxelfx ] || \ [ ${TARGET_BINARY_INTERFACE}x = x ] then echo m88k-dg-dgux${UNAME_RELEASE} else echo m88k-dg-dguxbcs${UNAME_RELEASE} fi else echo i586-dg-dgux${UNAME_RELEASE} fi exit ;; M88*:DolphinOS:*:*) # DolphinOS (SVR3) echo m88k-dolphin-sysv3 exit ;; M88*:*:R3*:*) # Delta 88k system running SVR3 echo m88k-motorola-sysv3 exit ;; XD88*:*:*:*) # Tektronix XD88 system running UTekV (SVR3) echo m88k-tektronix-sysv3 exit ;; Tek43[0-9][0-9]:UTek:*:*) # Tektronix 4300 system running UTek (BSD) echo m68k-tektronix-bsd exit ;; *:IRIX*:*:*) echo mips-sgi-irix`echo ${UNAME_RELEASE}|sed -e 's/-/_/g'` exit ;; ????????:AIX?:[12].1:2) # AIX 2.2.1 or AIX 2.1.1 is RT/PC AIX. echo romp-ibm-aix # uname -m gives an 8 hex-code CPU id exit ;; # Note that: echo "'`uname -s`'" gives 'AIX ' i*86:AIX:*:*) echo i386-ibm-aix exit ;; ia64:AIX:*:*) if [ -x /usr/bin/oslevel ] ; then IBM_REV=`/usr/bin/oslevel` else IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE} fi echo ${UNAME_MACHINE}-ibm-aix${IBM_REV} exit ;; *:AIX:2:3) if grep bos325 /usr/include/stdio.h >/dev/null 2>&1; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include main() { if (!__power_pc()) exit(1); puts("powerpc-ibm-aix3.2.5"); exit(0); } EOF if $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` then echo "$SYSTEM_NAME" else echo rs6000-ibm-aix3.2.5 fi elif grep bos324 /usr/include/stdio.h >/dev/null 2>&1; then echo rs6000-ibm-aix3.2.4 else echo rs6000-ibm-aix3.2 fi exit ;; *:AIX:*:[456]) IBM_CPU_ID=`/usr/sbin/lsdev -C -c processor -S available | sed 1q | awk '{ print $1 }'` if /usr/sbin/lsattr -El ${IBM_CPU_ID} | grep ' POWER' >/dev/null 2>&1; then IBM_ARCH=rs6000 else IBM_ARCH=powerpc fi if [ -x /usr/bin/oslevel ] ; then IBM_REV=`/usr/bin/oslevel` else IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE} fi echo ${IBM_ARCH}-ibm-aix${IBM_REV} exit ;; *:AIX:*:*) echo rs6000-ibm-aix exit ;; ibmrt:4.4BSD:*|romp-ibm:BSD:*) echo romp-ibm-bsd4.4 exit ;; ibmrt:*BSD:*|romp-ibm:BSD:*) # covers RT/PC BSD and echo romp-ibm-bsd${UNAME_RELEASE} # 4.3 with uname added to exit ;; # report: romp-ibm BSD 4.3 *:BOSX:*:*) echo rs6000-bull-bosx exit ;; DPX/2?00:B.O.S.:*:*) echo m68k-bull-sysv3 exit ;; 9000/[34]??:4.3bsd:1.*:*) echo m68k-hp-bsd exit ;; hp300:4.4BSD:*:* | 9000/[34]??:4.3bsd:2.*:*) echo m68k-hp-bsd4.4 exit ;; 9000/[34678]??:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` case "${UNAME_MACHINE}" in 9000/31? ) HP_ARCH=m68000 ;; 9000/[34]?? ) HP_ARCH=m68k ;; 9000/[678][0-9][0-9]) if [ -x /usr/bin/getconf ]; then sc_cpu_version=`/usr/bin/getconf SC_CPU_VERSION 2>/dev/null` sc_kernel_bits=`/usr/bin/getconf SC_KERNEL_BITS 2>/dev/null` case "${sc_cpu_version}" in 523) HP_ARCH="hppa1.0" ;; # CPU_PA_RISC1_0 528) HP_ARCH="hppa1.1" ;; # CPU_PA_RISC1_1 532) # CPU_PA_RISC2_0 case "${sc_kernel_bits}" in 32) HP_ARCH="hppa2.0n" ;; 64) HP_ARCH="hppa2.0w" ;; '') HP_ARCH="hppa2.0" ;; # HP-UX 10.20 esac ;; esac fi if [ "${HP_ARCH}" = "" ]; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #define _HPUX_SOURCE #include #include int main () { #if defined(_SC_KERNEL_BITS) long bits = sysconf(_SC_KERNEL_BITS); #endif long cpu = sysconf (_SC_CPU_VERSION); switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0"); break; case CPU_PA_RISC1_1: puts ("hppa1.1"); break; case CPU_PA_RISC2_0: #if defined(_SC_KERNEL_BITS) switch (bits) { case 64: puts ("hppa2.0w"); break; case 32: puts ("hppa2.0n"); break; default: puts ("hppa2.0"); break; } break; #else /* !defined(_SC_KERNEL_BITS) */ puts ("hppa2.0"); break; #endif default: puts ("hppa1.0"); break; } exit (0); } EOF (CCOPTS= $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null) && HP_ARCH=`$dummy` test -z "$HP_ARCH" && HP_ARCH=hppa fi ;; esac if [ ${HP_ARCH} = "hppa2.0w" ] then eval $set_cc_for_build # hppa2.0w-hp-hpux* has a 64-bit kernel and a compiler generating # 32-bit code. hppa64-hp-hpux* has the same kernel and a compiler # generating 64-bit code. GNU and HP use different nomenclature: # # $ CC_FOR_BUILD=cc ./config.guess # => hppa2.0w-hp-hpux11.23 # $ CC_FOR_BUILD="cc +DA2.0w" ./config.guess # => hppa64-hp-hpux11.23 if echo __LP64__ | (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | grep -q __LP64__ then HP_ARCH="hppa2.0w" else HP_ARCH="hppa64" fi fi echo ${HP_ARCH}-hp-hpux${HPUX_REV} exit ;; ia64:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` echo ia64-hp-hpux${HPUX_REV} exit ;; 3050*:HI-UX:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include int main () { long cpu = sysconf (_SC_CPU_VERSION); /* The order matters, because CPU_IS_HP_MC68K erroneously returns true for CPU_PA_RISC1_0. CPU_IS_PA_RISC returns correct results, however. */ if (CPU_IS_PA_RISC (cpu)) { switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0-hitachi-hiuxwe2"); break; case CPU_PA_RISC1_1: puts ("hppa1.1-hitachi-hiuxwe2"); break; case CPU_PA_RISC2_0: puts ("hppa2.0-hitachi-hiuxwe2"); break; default: puts ("hppa-hitachi-hiuxwe2"); break; } } else if (CPU_IS_HP_MC68K (cpu)) puts ("m68k-hitachi-hiuxwe2"); else puts ("unknown-hitachi-hiuxwe2"); exit (0); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } echo unknown-hitachi-hiuxwe2 exit ;; 9000/7??:4.3bsd:*:* | 9000/8?[79]:4.3bsd:*:* ) echo hppa1.1-hp-bsd exit ;; 9000/8??:4.3bsd:*:*) echo hppa1.0-hp-bsd exit ;; *9??*:MPE/iX:*:* | *3000*:MPE/iX:*:*) echo hppa1.0-hp-mpeix exit ;; hp7??:OSF1:*:* | hp8?[79]:OSF1:*:* ) echo hppa1.1-hp-osf exit ;; hp8??:OSF1:*:*) echo hppa1.0-hp-osf exit ;; i*86:OSF1:*:*) if [ -x /usr/sbin/sysversion ] ; then echo ${UNAME_MACHINE}-unknown-osf1mk else echo ${UNAME_MACHINE}-unknown-osf1 fi exit ;; parisc*:Lites*:*:*) echo hppa1.1-hp-lites exit ;; C1*:ConvexOS:*:* | convex:ConvexOS:C1*:*) echo c1-convex-bsd exit ;; C2*:ConvexOS:*:* | convex:ConvexOS:C2*:*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; C34*:ConvexOS:*:* | convex:ConvexOS:C34*:*) echo c34-convex-bsd exit ;; C38*:ConvexOS:*:* | convex:ConvexOS:C38*:*) echo c38-convex-bsd exit ;; C4*:ConvexOS:*:* | convex:ConvexOS:C4*:*) echo c4-convex-bsd exit ;; CRAY*Y-MP:*:*:*) echo ymp-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*[A-Z]90:*:*:*) echo ${UNAME_MACHINE}-cray-unicos${UNAME_RELEASE} \ | sed -e 's/CRAY.*\([A-Z]90\)/\1/' \ -e y/ABCDEFGHIJKLMNOPQRSTUVWXYZ/abcdefghijklmnopqrstuvwxyz/ \ -e 's/\.[^.]*$/.X/' exit ;; CRAY*TS:*:*:*) echo t90-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*T3E:*:*:*) echo alphaev5-cray-unicosmk${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*SV1:*:*:*) echo sv1-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; *:UNICOS/mp:*:*) echo craynv-cray-unicosmp${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; F30[01]:UNIX_System_V:*:* | F700:UNIX_System_V:*:*) FUJITSU_PROC=`uname -m | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'` FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | sed -e 's/ /_/'` echo "${FUJITSU_PROC}-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; 5000:UNIX_System_V:4.*:*) FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/ /_/'` echo "sparc-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; i*86:BSD/386:*:* | i*86:BSD/OS:*:* | *:Ascend\ Embedded/OS:*:*) echo ${UNAME_MACHINE}-pc-bsdi${UNAME_RELEASE} exit ;; sparc*:BSD/OS:*:*) echo sparc-unknown-bsdi${UNAME_RELEASE} exit ;; *:BSD/OS:*:*) echo ${UNAME_MACHINE}-unknown-bsdi${UNAME_RELEASE} exit ;; *:FreeBSD:*:*) case ${UNAME_MACHINE} in pc98) echo i386-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; amd64) echo x86_64-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; *) echo ${UNAME_MACHINE}-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; esac exit ;; i*:CYGWIN*:*) echo ${UNAME_MACHINE}-pc-cygwin exit ;; *:MINGW*:*) echo ${UNAME_MACHINE}-pc-mingw32 exit ;; i*:windows32*:*) # uname -m includes "-pc" on this system. echo ${UNAME_MACHINE}-mingw32 exit ;; i*:PW*:*) echo ${UNAME_MACHINE}-pc-pw32 exit ;; *:Interix*:*) case ${UNAME_MACHINE} in x86) echo i586-pc-interix${UNAME_RELEASE} exit ;; authenticamd | genuineintel | EM64T) echo x86_64-unknown-interix${UNAME_RELEASE} exit ;; IA64) echo ia64-unknown-interix${UNAME_RELEASE} exit ;; esac ;; [345]86:Windows_95:* | [345]86:Windows_98:* | [345]86:Windows_NT:*) echo i${UNAME_MACHINE}-pc-mks exit ;; 8664:Windows_NT:*) echo x86_64-pc-mks exit ;; i*:Windows_NT*:* | Pentium*:Windows_NT*:*) # How do we know it's Interix rather than the generic POSIX subsystem? # It also conflicts with pre-2.0 versions of AT&T UWIN. Should we # UNAME_MACHINE based on the output of uname instead of i386? echo i586-pc-interix exit ;; i*:UWIN*:*) echo ${UNAME_MACHINE}-pc-uwin exit ;; amd64:CYGWIN*:*:* | x86_64:CYGWIN*:*:*) echo x86_64-unknown-cygwin exit ;; p*:CYGWIN*:*) echo powerpcle-unknown-cygwin exit ;; prep*:SunOS:5.*:*) echo powerpcle-unknown-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; *:GNU:*:*) # the GNU system echo `echo ${UNAME_MACHINE}|sed -e 's,[-/].*$,,'`-unknown-gnu`echo ${UNAME_RELEASE}|sed -e 's,/.*$,,'` exit ;; *:GNU/*:*:*) # other systems with GNU libc and userland echo ${UNAME_MACHINE}-unknown-`echo ${UNAME_SYSTEM} | sed 's,^[^/]*/,,' | tr '[A-Z]' '[a-z]'``echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'`-gnu exit ;; i*86:Minix:*:*) echo ${UNAME_MACHINE}-pc-minix exit ;; alpha:Linux:*:*) case `sed -n '/^cpu model/s/^.*: \(.*\)/\1/p' < /proc/cpuinfo` in EV5) UNAME_MACHINE=alphaev5 ;; EV56) UNAME_MACHINE=alphaev56 ;; PCA56) UNAME_MACHINE=alphapca56 ;; PCA57) UNAME_MACHINE=alphapca56 ;; EV6) UNAME_MACHINE=alphaev6 ;; EV67) UNAME_MACHINE=alphaev67 ;; EV68*) UNAME_MACHINE=alphaev68 ;; esac objdump --private-headers /bin/sh | grep -q ld.so.1 if test "$?" = 0 ; then LIBC="libc1" ; else LIBC="" ; fi echo ${UNAME_MACHINE}-unknown-linux-gnu${LIBC} exit ;; arm*:Linux:*:*) eval $set_cc_for_build if echo __ARM_EABI__ | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_EABI__ then echo ${UNAME_MACHINE}-unknown-linux-gnu else echo ${UNAME_MACHINE}-unknown-linux-gnueabi fi exit ;; avr32*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; cris:Linux:*:*) echo cris-axis-linux-gnu exit ;; crisv32:Linux:*:*) echo crisv32-axis-linux-gnu exit ;; frv:Linux:*:*) echo frv-unknown-linux-gnu exit ;; i*86:Linux:*:*) LIBC=gnu eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #ifdef __dietlibc__ LIBC=dietlibc #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep '^LIBC'` echo "${UNAME_MACHINE}-pc-linux-${LIBC}" exit ;; ia64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; m32r*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; m68*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; mips:Linux:*:* | mips64:Linux:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #undef CPU #undef ${UNAME_MACHINE} #undef ${UNAME_MACHINE}el #if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL) CPU=${UNAME_MACHINE}el #else #if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB) CPU=${UNAME_MACHINE} #else CPU= #endif #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep '^CPU'` test x"${CPU}" != x && { echo "${CPU}-unknown-linux-gnu"; exit; } ;; or32:Linux:*:*) echo or32-unknown-linux-gnu exit ;; padre:Linux:*:*) echo sparc-unknown-linux-gnu exit ;; parisc64:Linux:*:* | hppa64:Linux:*:*) echo hppa64-unknown-linux-gnu exit ;; parisc:Linux:*:* | hppa:Linux:*:*) # Look for CPU level case `grep '^cpu[^a-z]*:' /proc/cpuinfo 2>/dev/null | cut -d' ' -f2` in PA7*) echo hppa1.1-unknown-linux-gnu ;; PA8*) echo hppa2.0-unknown-linux-gnu ;; *) echo hppa-unknown-linux-gnu ;; esac exit ;; ppc64:Linux:*:*) echo powerpc64-unknown-linux-gnu exit ;; ppc:Linux:*:*) echo powerpc-unknown-linux-gnu exit ;; s390:Linux:*:* | s390x:Linux:*:*) echo ${UNAME_MACHINE}-ibm-linux exit ;; sh64*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; sh*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; sparc:Linux:*:* | sparc64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; vax:Linux:*:*) echo ${UNAME_MACHINE}-dec-linux-gnu exit ;; x86_64:Linux:*:*) echo x86_64-unknown-linux-gnu exit ;; xtensa*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; i*86:DYNIX/ptx:4*:*) # ptx 4.0 does uname -s correctly, with DYNIX/ptx in there. # earlier versions are messed up and put the nodename in both # sysname and nodename. echo i386-sequent-sysv4 exit ;; i*86:UNIX_SV:4.2MP:2.*) # Unixware is an offshoot of SVR4, but it has its own version # number series starting with 2... # I am not positive that other SVR4 systems won't match this, # I just have to hope. -- rms. # Use sysv4.2uw... so that sysv4* matches it. echo ${UNAME_MACHINE}-pc-sysv4.2uw${UNAME_VERSION} exit ;; i*86:OS/2:*:*) # If we were able to find `uname', then EMX Unix compatibility # is probably installed. echo ${UNAME_MACHINE}-pc-os2-emx exit ;; i*86:XTS-300:*:STOP) echo ${UNAME_MACHINE}-unknown-stop exit ;; i*86:atheos:*:*) echo ${UNAME_MACHINE}-unknown-atheos exit ;; i*86:syllable:*:*) echo ${UNAME_MACHINE}-pc-syllable exit ;; i*86:LynxOS:2.*:* | i*86:LynxOS:3.[01]*:* | i*86:LynxOS:4.[02]*:*) echo i386-unknown-lynxos${UNAME_RELEASE} exit ;; i*86:*DOS:*:*) echo ${UNAME_MACHINE}-pc-msdosdjgpp exit ;; i*86:*:4.*:* | i*86:SYSTEM_V:4.*:*) UNAME_REL=`echo ${UNAME_RELEASE} | sed 's/\/MP$//'` if grep Novell /usr/include/link.h >/dev/null 2>/dev/null; then echo ${UNAME_MACHINE}-univel-sysv${UNAME_REL} else echo ${UNAME_MACHINE}-pc-sysv${UNAME_REL} fi exit ;; i*86:*:5:[678]*) # UnixWare 7.x, OpenUNIX and OpenServer 6. case `/bin/uname -X | grep "^Machine"` in *486*) UNAME_MACHINE=i486 ;; *Pentium) UNAME_MACHINE=i586 ;; *Pent*|*Celeron) UNAME_MACHINE=i686 ;; esac echo ${UNAME_MACHINE}-unknown-sysv${UNAME_RELEASE}${UNAME_SYSTEM}${UNAME_VERSION} exit ;; i*86:*:3.2:*) if test -f /usr/options/cb.name; then UNAME_REL=`sed -n 's/.*Version //p' /dev/null >/dev/null ; then UNAME_REL=`(/bin/uname -X|grep Release|sed -e 's/.*= //')` (/bin/uname -X|grep i80486 >/dev/null) && UNAME_MACHINE=i486 (/bin/uname -X|grep '^Machine.*Pentium' >/dev/null) \ && UNAME_MACHINE=i586 (/bin/uname -X|grep '^Machine.*Pent *II' >/dev/null) \ && UNAME_MACHINE=i686 (/bin/uname -X|grep '^Machine.*Pentium Pro' >/dev/null) \ && UNAME_MACHINE=i686 echo ${UNAME_MACHINE}-pc-sco$UNAME_REL else echo ${UNAME_MACHINE}-pc-sysv32 fi exit ;; pc:*:*:*) # Left here for compatibility: # uname -m prints for DJGPP always 'pc', but it prints nothing about # the processor, so we play safe by assuming i586. # Note: whatever this is, it MUST be the same as what config.sub # prints for the "djgpp" host, or else GDB configury will decide that # this is a cross-build. echo i586-pc-msdosdjgpp exit ;; Intel:Mach:3*:*) echo i386-pc-mach3 exit ;; paragon:*:*:*) echo i860-intel-osf1 exit ;; i860:*:4.*:*) # i860-SVR4 if grep Stardent /usr/include/sys/uadmin.h >/dev/null 2>&1 ; then echo i860-stardent-sysv${UNAME_RELEASE} # Stardent Vistra i860-SVR4 else # Add other i860-SVR4 vendors below as they are discovered. echo i860-unknown-sysv${UNAME_RELEASE} # Unknown i860-SVR4 fi exit ;; mini*:CTIX:SYS*5:*) # "miniframe" echo m68010-convergent-sysv exit ;; mc68k:UNIX:SYSTEM5:3.51m) echo m68k-convergent-sysv exit ;; M680?0:D-NIX:5.3:*) echo m68k-diab-dnix exit ;; M68*:*:R3V[5678]*:*) test -r /sysV68 && { echo 'm68k-motorola-sysv'; exit; } ;; 3[345]??:*:4.0:3.0 | 3[34]??A:*:4.0:3.0 | 3[34]??,*:*:4.0:3.0 | 3[34]??/*:*:4.0:3.0 | 4400:*:4.0:3.0 | 4850:*:4.0:3.0 | SKA40:*:4.0:3.0 | SDS2:*:4.0:3.0 | SHG2:*:4.0:3.0 | S7501*:*:4.0:3.0) OS_REL='' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; 3[34]??:*:4.0:* | 3[34]??,*:*:4.0:*) /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4; exit; } ;; NCR*:*:4.2:* | MPRAS*:*:4.2:*) OS_REL='.3' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep pteron >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; m68*:LynxOS:2.*:* | m68*:LynxOS:3.0*:*) echo m68k-unknown-lynxos${UNAME_RELEASE} exit ;; mc68030:UNIX_System_V:4.*:*) echo m68k-atari-sysv4 exit ;; TSUNAMI:LynxOS:2.*:*) echo sparc-unknown-lynxos${UNAME_RELEASE} exit ;; rs6000:LynxOS:2.*:*) echo rs6000-unknown-lynxos${UNAME_RELEASE} exit ;; PowerPC:LynxOS:2.*:* | PowerPC:LynxOS:3.[01]*:* | PowerPC:LynxOS:4.[02]*:*) echo powerpc-unknown-lynxos${UNAME_RELEASE} exit ;; SM[BE]S:UNIX_SV:*:*) echo mips-dde-sysv${UNAME_RELEASE} exit ;; RM*:ReliantUNIX-*:*:*) echo mips-sni-sysv4 exit ;; RM*:SINIX-*:*:*) echo mips-sni-sysv4 exit ;; *:SINIX-*:*:*) if uname -p 2>/dev/null >/dev/null ; then UNAME_MACHINE=`(uname -p) 2>/dev/null` echo ${UNAME_MACHINE}-sni-sysv4 else echo ns32k-sni-sysv fi exit ;; PENTIUM:*:4.0*:*) # Unisys `ClearPath HMP IX 4000' SVR4/MP effort # says echo i586-unisys-sysv4 exit ;; *:UNIX_System_V:4*:FTX*) # From Gerald Hewes . # How about differentiating between stratus architectures? -djm echo hppa1.1-stratus-sysv4 exit ;; *:*:*:FTX*) # From seanf@swdc.stratus.com. echo i860-stratus-sysv4 exit ;; i*86:VOS:*:*) # From Paul.Green@stratus.com. echo ${UNAME_MACHINE}-stratus-vos exit ;; *:VOS:*:*) # From Paul.Green@stratus.com. echo hppa1.1-stratus-vos exit ;; mc68*:A/UX:*:*) echo m68k-apple-aux${UNAME_RELEASE} exit ;; news*:NEWS-OS:6*:*) echo mips-sony-newsos6 exit ;; R[34]000:*System_V*:*:* | R4000:UNIX_SYSV:*:* | R*000:UNIX_SV:*:*) if [ -d /usr/nec ]; then echo mips-nec-sysv${UNAME_RELEASE} else echo mips-unknown-sysv${UNAME_RELEASE} fi exit ;; BeBox:BeOS:*:*) # BeOS running on hardware made by Be, PPC only. echo powerpc-be-beos exit ;; BeMac:BeOS:*:*) # BeOS running on Mac or Mac clone, PPC only. echo powerpc-apple-beos exit ;; BePC:BeOS:*:*) # BeOS running on Intel PC compatible. echo i586-pc-beos exit ;; BePC:Haiku:*:*) # Haiku running on Intel PC compatible. echo i586-pc-haiku exit ;; SX-4:SUPER-UX:*:*) echo sx4-nec-superux${UNAME_RELEASE} exit ;; SX-5:SUPER-UX:*:*) echo sx5-nec-superux${UNAME_RELEASE} exit ;; SX-6:SUPER-UX:*:*) echo sx6-nec-superux${UNAME_RELEASE} exit ;; SX-7:SUPER-UX:*:*) echo sx7-nec-superux${UNAME_RELEASE} exit ;; SX-8:SUPER-UX:*:*) echo sx8-nec-superux${UNAME_RELEASE} exit ;; SX-8R:SUPER-UX:*:*) echo sx8r-nec-superux${UNAME_RELEASE} exit ;; Power*:Rhapsody:*:*) echo powerpc-apple-rhapsody${UNAME_RELEASE} exit ;; *:Rhapsody:*:*) echo ${UNAME_MACHINE}-apple-rhapsody${UNAME_RELEASE} exit ;; *:Darwin:*:*) UNAME_PROCESSOR=`uname -p` || UNAME_PROCESSOR=unknown case $UNAME_PROCESSOR in i386) eval $set_cc_for_build if [ "$CC_FOR_BUILD" != 'no_compiler_found' ]; then if (echo '#ifdef __LP64__'; echo IS_64BIT_ARCH; echo '#endif') | \ (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | \ grep IS_64BIT_ARCH >/dev/null then UNAME_PROCESSOR="x86_64" fi fi ;; unknown) UNAME_PROCESSOR=powerpc ;; esac echo ${UNAME_PROCESSOR}-apple-darwin${UNAME_RELEASE} exit ;; *:procnto*:*:* | *:QNX:[0123456789]*:*) UNAME_PROCESSOR=`uname -p` if test "$UNAME_PROCESSOR" = "x86"; then UNAME_PROCESSOR=i386 UNAME_MACHINE=pc fi echo ${UNAME_PROCESSOR}-${UNAME_MACHINE}-nto-qnx${UNAME_RELEASE} exit ;; *:QNX:*:4*) echo i386-pc-qnx exit ;; NSE-?:NONSTOP_KERNEL:*:*) echo nse-tandem-nsk${UNAME_RELEASE} exit ;; NSR-?:NONSTOP_KERNEL:*:*) echo nsr-tandem-nsk${UNAME_RELEASE} exit ;; *:NonStop-UX:*:*) echo mips-compaq-nonstopux exit ;; BS2000:POSIX*:*:*) echo bs2000-siemens-sysv exit ;; DS/*:UNIX_System_V:*:*) echo ${UNAME_MACHINE}-${UNAME_SYSTEM}-${UNAME_RELEASE} exit ;; *:Plan9:*:*) # "uname -m" is not consistent, so use $cputype instead. 386 # is converted to i386 for consistency with other x86 # operating systems. if test "$cputype" = "386"; then UNAME_MACHINE=i386 else UNAME_MACHINE="$cputype" fi echo ${UNAME_MACHINE}-unknown-plan9 exit ;; *:TOPS-10:*:*) echo pdp10-unknown-tops10 exit ;; *:TENEX:*:*) echo pdp10-unknown-tenex exit ;; KS10:TOPS-20:*:* | KL10:TOPS-20:*:* | TYPE4:TOPS-20:*:*) echo pdp10-dec-tops20 exit ;; XKL-1:TOPS-20:*:* | TYPE5:TOPS-20:*:*) echo pdp10-xkl-tops20 exit ;; *:TOPS-20:*:*) echo pdp10-unknown-tops20 exit ;; *:ITS:*:*) echo pdp10-unknown-its exit ;; SEI:*:*:SEIUX) echo mips-sei-seiux${UNAME_RELEASE} exit ;; *:DragonFly:*:*) echo ${UNAME_MACHINE}-unknown-dragonfly`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` exit ;; *:*VMS:*:*) UNAME_MACHINE=`(uname -p) 2>/dev/null` case "${UNAME_MACHINE}" in A*) echo alpha-dec-vms ; exit ;; I*) echo ia64-dec-vms ; exit ;; V*) echo vax-dec-vms ; exit ;; esac ;; *:XENIX:*:SysV) echo i386-pc-xenix exit ;; i*86:skyos:*:*) echo ${UNAME_MACHINE}-pc-skyos`echo ${UNAME_RELEASE}` | sed -e 's/ .*$//' exit ;; i*86:rdos:*:*) echo ${UNAME_MACHINE}-pc-rdos exit ;; i*86:AROS:*:*) echo ${UNAME_MACHINE}-pc-aros exit ;; esac #echo '(No uname command or uname output not recognized.)' 1>&2 #echo "${UNAME_MACHINE}:${UNAME_SYSTEM}:${UNAME_RELEASE}:${UNAME_VERSION}" 1>&2 eval $set_cc_for_build cat >$dummy.c < # include #endif main () { #if defined (sony) #if defined (MIPSEB) /* BFD wants "bsd" instead of "newsos". Perhaps BFD should be changed, I don't know.... */ printf ("mips-sony-bsd\n"); exit (0); #else #include printf ("m68k-sony-newsos%s\n", #ifdef NEWSOS4 "4" #else "" #endif ); exit (0); #endif #endif #if defined (__arm) && defined (__acorn) && defined (__unix) printf ("arm-acorn-riscix\n"); exit (0); #endif #if defined (hp300) && !defined (hpux) printf ("m68k-hp-bsd\n"); exit (0); #endif #if defined (NeXT) #if !defined (__ARCHITECTURE__) #define __ARCHITECTURE__ "m68k" #endif int version; version=`(hostinfo | sed -n 's/.*NeXT Mach \([0-9]*\).*/\1/p') 2>/dev/null`; if (version < 4) printf ("%s-next-nextstep%d\n", __ARCHITECTURE__, version); else printf ("%s-next-openstep%d\n", __ARCHITECTURE__, version); exit (0); #endif #if defined (MULTIMAX) || defined (n16) #if defined (UMAXV) printf ("ns32k-encore-sysv\n"); exit (0); #else #if defined (CMU) printf ("ns32k-encore-mach\n"); exit (0); #else printf ("ns32k-encore-bsd\n"); exit (0); #endif #endif #endif #if defined (__386BSD__) printf ("i386-pc-bsd\n"); exit (0); #endif #if defined (sequent) #if defined (i386) printf ("i386-sequent-dynix\n"); exit (0); #endif #if defined (ns32000) printf ("ns32k-sequent-dynix\n"); exit (0); #endif #endif #if defined (_SEQUENT_) struct utsname un; uname(&un); if (strncmp(un.version, "V2", 2) == 0) { printf ("i386-sequent-ptx2\n"); exit (0); } if (strncmp(un.version, "V1", 2) == 0) { /* XXX is V1 correct? */ printf ("i386-sequent-ptx1\n"); exit (0); } printf ("i386-sequent-ptx\n"); exit (0); #endif #if defined (vax) # if !defined (ultrix) # include # if defined (BSD) # if BSD == 43 printf ("vax-dec-bsd4.3\n"); exit (0); # else # if BSD == 199006 printf ("vax-dec-bsd4.3reno\n"); exit (0); # else printf ("vax-dec-bsd\n"); exit (0); # endif # endif # else printf ("vax-dec-bsd\n"); exit (0); # endif # else printf ("vax-dec-ultrix\n"); exit (0); # endif #endif #if defined (alliant) && defined (i860) printf ("i860-alliant-bsd\n"); exit (0); #endif exit (1); } EOF $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } # Apollos put the system type in the environment. test -d /usr/apollo && { echo ${ISP}-apollo-${SYSTYPE}; exit; } # Convex versions that predate uname can use getsysinfo(1) if [ -x /usr/convex/getsysinfo ] then case `getsysinfo -f cpu_type` in c1*) echo c1-convex-bsd exit ;; c2*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; c34*) echo c34-convex-bsd exit ;; c38*) echo c38-convex-bsd exit ;; c4*) echo c4-convex-bsd exit ;; esac fi cat >&2 < in order to provide the needed information to handle your system. config.guess timestamp = $timestamp uname -m = `(uname -m) 2>/dev/null || echo unknown` uname -r = `(uname -r) 2>/dev/null || echo unknown` uname -s = `(uname -s) 2>/dev/null || echo unknown` uname -v = `(uname -v) 2>/dev/null || echo unknown` /usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null` /bin/uname -X = `(/bin/uname -X) 2>/dev/null` hostinfo = `(hostinfo) 2>/dev/null` /bin/universe = `(/bin/universe) 2>/dev/null` /usr/bin/arch -k = `(/usr/bin/arch -k) 2>/dev/null` /bin/arch = `(/bin/arch) 2>/dev/null` /usr/bin/oslevel = `(/usr/bin/oslevel) 2>/dev/null` /usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null` UNAME_MACHINE = ${UNAME_MACHINE} UNAME_RELEASE = ${UNAME_RELEASE} UNAME_SYSTEM = ${UNAME_SYSTEM} UNAME_VERSION = ${UNAME_VERSION} EOF exit 1 # Local variables: # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "timestamp='" # time-stamp-format: "%:y-%02m-%02d" # time-stamp-end: "'" # End: src/autogrid/config.sub0000755000017400001520000010316712062465426013434 0ustar mpmgl#! /bin/sh # Configuration validation subroutine script. # Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, # 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009 # Free Software Foundation, Inc. timestamp='2009-11-20' # This file is (in principle) common to ALL GNU software. # The presence of a machine in this file suggests that SOME GNU software # can handle that machine. It does not imply ALL GNU software can. # # This file is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin Street - Fifth Floor, Boston, MA # 02110-1301, USA. # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Please send patches to . Submit a context # diff and a properly formatted GNU ChangeLog entry. # # Configuration subroutine to validate and canonicalize a configuration type. # Supply the specified configuration type as an argument. # If it is invalid, we print an error message on stderr and exit with code 1. # Otherwise, we print the canonical config type on stdout and succeed. # You can get the latest version of this script from: # http://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.sub;hb=HEAD # This file is supposed to be the same for all GNU packages # and recognize all the CPU types, system types and aliases # that are meaningful with *any* GNU software. # Each package is responsible for reporting which valid configurations # it does not support. The user should be able to distinguish # a failure to support a valid configuration from a meaningless # configuration. # The goal of this file is to map all the various variations of a given # machine specification into a single specification in the form: # CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM # or in some cases, the newer four-part form: # CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM # It is wrong to echo any other type of specification. me=`echo "$0" | sed -e 's,.*/,,'` usage="\ Usage: $0 [OPTION] CPU-MFR-OPSYS $0 [OPTION] ALIAS Canonicalize a configuration name. Operation modes: -h, --help print this help, then exit -t, --time-stamp print date of last modification, then exit -v, --version print version number, then exit Report bugs and patches to ." version="\ GNU config.sub ($timestamp) Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008 Free Software Foundation, Inc. This is free software; see the source for copying conditions. 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-sco5) os=-sco3.2v5 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco4) os=-sco3.2v4 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2.[4-9]*) os=`echo $os | sed -e 's/sco3.2./sco3.2v/'` basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2v[4-9]*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5v6*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco*) os=-sco3.2v2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -udk*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -isc) os=-isc2.2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -clix*) basic_machine=clipper-intergraph ;; -isc*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -lynx*) os=-lynxos ;; -ptx*) basic_machine=`echo $1 | sed -e 's/86-.*/86-sequent/'` ;; -windowsnt*) os=`echo $os | sed -e 's/windowsnt/winnt/'` ;; -psos*) os=-psos ;; -mint | -mint[0-9]*) basic_machine=m68k-atari os=-mint ;; esac # Decode aliases for certain CPU-COMPANY combinations. case $basic_machine in # Recognize the basic CPU types without company name. # Some are omitted here because they have special meanings below. 1750a | 580 \ | a29k \ | alpha | alphaev[4-8] | alphaev56 | alphaev6[78] | alphapca5[67] \ | alpha64 | alpha64ev[4-8] | alpha64ev56 | alpha64ev6[78] | alpha64pca5[67] \ | am33_2.0 \ | arc | arm | arm[bl]e | arme[lb] | armv[2345] | armv[345][lb] | avr | avr32 \ | bfin \ | c4x | clipper \ | d10v | d30v | dlx | dsp16xx \ | fido | fr30 | frv \ | h8300 | h8500 | hppa | hppa1.[01] | hppa2.0 | hppa2.0[nw] | hppa64 \ | i370 | i860 | i960 | ia64 \ | ip2k | iq2000 \ | lm32 \ | m32c | m32r | m32rle | m68000 | m68k | m88k \ | maxq | mb | microblaze | mcore | mep | metag \ | mips | mipsbe | mipseb | mipsel | mipsle \ | mips16 \ | mips64 | mips64el \ | mips64octeon | mips64octeonel \ | mips64orion | mips64orionel \ | mips64r5900 | mips64r5900el \ | mips64vr | mips64vrel \ | mips64vr4100 | mips64vr4100el \ | mips64vr4300 | mips64vr4300el \ | mips64vr5000 | mips64vr5000el \ | mips64vr5900 | mips64vr5900el \ | mipsisa32 | mipsisa32el \ | mipsisa32r2 | mipsisa32r2el \ | mipsisa64 | mipsisa64el \ | mipsisa64r2 | mipsisa64r2el \ | mipsisa64sb1 | mipsisa64sb1el \ | mipsisa64sr71k | mipsisa64sr71kel \ | mipstx39 | mipstx39el \ | mn10200 | mn10300 \ | moxie \ | mt \ | msp430 \ | nios | nios2 \ | ns16k | ns32k \ | or32 \ | pdp10 | pdp11 | pj | pjl \ | powerpc | powerpc64 | powerpc64le | powerpcle | ppcbe \ | pyramid \ | rx \ | score \ | sh | sh[1234] | sh[24]a | sh[24]aeb | sh[23]e | sh[34]eb | sheb | shbe | shle | sh[1234]le | sh3ele \ | sh64 | sh64le \ | sparc | sparc64 | sparc64b | sparc64v | sparc86x | sparclet | sparclite \ | sparcv8 | sparcv9 | sparcv9b | sparcv9v \ | spu | strongarm \ | tahoe | thumb | tic4x | tic80 | tron \ | ubicom32 \ | v850 | v850e \ | we32k \ | x86 | xc16x | xscale | xscalee[bl] | xstormy16 | xtensa \ | z8k | z80) basic_machine=$basic_machine-unknown ;; m6811 | m68hc11 | m6812 | m68hc12 | picochip) # Motorola 68HC11/12. basic_machine=$basic_machine-unknown os=-none ;; m88110 | m680[12346]0 | m683?2 | m68360 | m5200 | v70 | w65 | z8k) ;; ms1) basic_machine=mt-unknown ;; # We use `pc' rather than `unknown' # because (1) that's what they normally are, and # (2) the word "unknown" tends to confuse beginning users. i*86 | x86_64) basic_machine=$basic_machine-pc ;; # Object if more than one company name word. *-*-*) echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2 exit 1 ;; # Recognize the basic CPU types with company name. 580-* \ | a29k-* \ | alpha-* | alphaev[4-8]-* | alphaev56-* | alphaev6[78]-* \ | alpha64-* | alpha64ev[4-8]-* | alpha64ev56-* | alpha64ev6[78]-* \ | alphapca5[67]-* | alpha64pca5[67]-* | arc-* \ | arm-* | armbe-* | armle-* | armeb-* | armv*-* \ | avr-* | avr32-* \ | bfin-* | bs2000-* \ | c[123]* | c30-* | [cjt]90-* | c4x-* | c54x-* | c55x-* | c6x-* \ | clipper-* | craynv-* | cydra-* \ | d10v-* | d30v-* | dlx-* \ | elxsi-* \ | f30[01]-* | f700-* | fido-* | fr30-* | frv-* | fx80-* \ | h8300-* | h8500-* \ | hppa-* | hppa1.[01]-* | hppa2.0-* | hppa2.0[nw]-* | hppa64-* \ | i*86-* | i860-* | i960-* | ia64-* \ | ip2k-* | iq2000-* \ | lm32-* \ | m32c-* | m32r-* | m32rle-* \ | m68000-* | m680[012346]0-* | m68360-* | m683?2-* | m68k-* \ | m88110-* | m88k-* | maxq-* | mcore-* | metag-* | microblaze-* \ | mips-* | mipsbe-* | mipseb-* | mipsel-* | mipsle-* \ | mips16-* \ | mips64-* | mips64el-* \ | mips64octeon-* | mips64octeonel-* \ | mips64orion-* | mips64orionel-* \ | mips64r5900-* | mips64r5900el-* \ | mips64vr-* | mips64vrel-* \ | mips64vr4100-* | mips64vr4100el-* \ | mips64vr4300-* | mips64vr4300el-* \ | mips64vr5000-* | mips64vr5000el-* \ | mips64vr5900-* | mips64vr5900el-* \ | mipsisa32-* | mipsisa32el-* \ | mipsisa32r2-* | mipsisa32r2el-* \ | mipsisa64-* | mipsisa64el-* \ | mipsisa64r2-* | mipsisa64r2el-* \ | mipsisa64sb1-* | mipsisa64sb1el-* \ | mipsisa64sr71k-* | mipsisa64sr71kel-* \ | mipstx39-* | mipstx39el-* \ | mmix-* \ | mt-* \ | msp430-* \ | nios-* | nios2-* \ | none-* | np1-* | ns16k-* | ns32k-* \ | orion-* \ | pdp10-* | pdp11-* | pj-* | pjl-* | pn-* | power-* \ | powerpc-* | powerpc64-* | powerpc64le-* | powerpcle-* | ppcbe-* \ | pyramid-* \ | romp-* | rs6000-* | rx-* \ | sh-* | sh[1234]-* | sh[24]a-* | sh[24]aeb-* | sh[23]e-* | sh[34]eb-* | sheb-* | shbe-* \ | shle-* | sh[1234]le-* | sh3ele-* | sh64-* | sh64le-* \ | sparc-* | sparc64-* | sparc64b-* | sparc64v-* | sparc86x-* | sparclet-* \ | sparclite-* \ | sparcv8-* | sparcv9-* | sparcv9b-* | sparcv9v-* | strongarm-* | sv1-* | sx?-* \ | tahoe-* | thumb-* \ | tic30-* | tic4x-* | tic54x-* | tic55x-* | tic6x-* | tic80-* | tile-* \ | tron-* \ | ubicom32-* \ | v850-* | v850e-* | vax-* \ | we32k-* \ | x86-* | x86_64-* | xc16x-* | xps100-* | xscale-* | xscalee[bl]-* \ | xstormy16-* | xtensa*-* \ | ymp-* \ | z8k-* | z80-*) ;; # Recognize the basic CPU types without company name, with glob match. xtensa*) basic_machine=$basic_machine-unknown ;; # Recognize the various machine names and aliases which stand # for a CPU type and a company and sometimes even an OS. 386bsd) basic_machine=i386-unknown os=-bsd ;; 3b1 | 7300 | 7300-att | att-7300 | pc7300 | safari | unixpc) basic_machine=m68000-att ;; 3b*) basic_machine=we32k-att ;; a29khif) basic_machine=a29k-amd os=-udi ;; abacus) basic_machine=abacus-unknown ;; adobe68k) basic_machine=m68010-adobe os=-scout ;; alliant | fx80) basic_machine=fx80-alliant ;; altos | altos3068) basic_machine=m68k-altos ;; am29k) basic_machine=a29k-none os=-bsd ;; amd64) basic_machine=x86_64-pc ;; amd64-*) basic_machine=x86_64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; amdahl) basic_machine=580-amdahl os=-sysv ;; amiga | amiga-*) basic_machine=m68k-unknown ;; amigaos | amigados) basic_machine=m68k-unknown os=-amigaos ;; amigaunix | amix) basic_machine=m68k-unknown os=-sysv4 ;; apollo68) basic_machine=m68k-apollo os=-sysv ;; apollo68bsd) basic_machine=m68k-apollo os=-bsd ;; aros) basic_machine=i386-pc os=-aros ;; aux) basic_machine=m68k-apple os=-aux ;; balance) basic_machine=ns32k-sequent os=-dynix ;; blackfin) basic_machine=bfin-unknown os=-linux ;; blackfin-*) basic_machine=bfin-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; bluegene*) basic_machine=powerpc-ibm os=-cnk ;; c90) basic_machine=c90-cray os=-unicos ;; cegcc) basic_machine=arm-unknown os=-cegcc ;; convex-c1) basic_machine=c1-convex os=-bsd ;; convex-c2) basic_machine=c2-convex os=-bsd ;; convex-c32) basic_machine=c32-convex os=-bsd ;; convex-c34) basic_machine=c34-convex os=-bsd ;; convex-c38) basic_machine=c38-convex os=-bsd ;; cray | j90) basic_machine=j90-cray os=-unicos ;; craynv) basic_machine=craynv-cray os=-unicosmp ;; cr16) basic_machine=cr16-unknown os=-elf ;; crds | unos) basic_machine=m68k-crds ;; crisv32 | crisv32-* | etraxfs*) basic_machine=crisv32-axis ;; cris | cris-* | etrax*) basic_machine=cris-axis ;; crx) basic_machine=crx-unknown os=-elf ;; da30 | da30-*) basic_machine=m68k-da30 ;; decstation | decstation-3100 | pmax | pmax-* | pmin | dec3100 | decstatn) basic_machine=mips-dec ;; decsystem10* | dec10*) basic_machine=pdp10-dec os=-tops10 ;; decsystem20* | dec20*) basic_machine=pdp10-dec os=-tops20 ;; delta | 3300 | motorola-3300 | motorola-delta \ | 3300-motorola | delta-motorola) basic_machine=m68k-motorola ;; delta88) basic_machine=m88k-motorola os=-sysv3 ;; dicos) basic_machine=i686-pc os=-dicos ;; djgpp) basic_machine=i586-pc os=-msdosdjgpp ;; dpx20 | dpx20-*) basic_machine=rs6000-bull os=-bosx ;; dpx2* | dpx2*-bull) basic_machine=m68k-bull os=-sysv3 ;; ebmon29k) basic_machine=a29k-amd os=-ebmon ;; elxsi) basic_machine=elxsi-elxsi os=-bsd ;; encore | umax | mmax) basic_machine=ns32k-encore ;; es1800 | OSE68k | ose68k | ose | OSE) basic_machine=m68k-ericsson os=-ose ;; fx2800) basic_machine=i860-alliant ;; genix) basic_machine=ns32k-ns ;; gmicro) basic_machine=tron-gmicro os=-sysv ;; go32) basic_machine=i386-pc os=-go32 ;; h3050r* | hiux*) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; h8300hms) basic_machine=h8300-hitachi os=-hms ;; h8300xray) basic_machine=h8300-hitachi os=-xray ;; h8500hms) basic_machine=h8500-hitachi os=-hms ;; harris) basic_machine=m88k-harris os=-sysv3 ;; hp300-*) basic_machine=m68k-hp ;; hp300bsd) basic_machine=m68k-hp os=-bsd ;; hp300hpux) basic_machine=m68k-hp os=-hpux ;; hp3k9[0-9][0-9] | hp9[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k2[0-9][0-9] | hp9k31[0-9]) basic_machine=m68000-hp ;; hp9k3[2-9][0-9]) basic_machine=m68k-hp ;; hp9k6[0-9][0-9] | hp6[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k7[0-79][0-9] | hp7[0-79][0-9]) basic_machine=hppa1.1-hp ;; hp9k78[0-9] | hp78[0-9]) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[67]1 | hp8[67]1 | hp9k80[24] | hp80[24] | hp9k8[78]9 | hp8[78]9 | hp9k893 | hp893) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[0-9][13679] | hp8[0-9][13679]) basic_machine=hppa1.1-hp ;; hp9k8[0-9][0-9] | hp8[0-9][0-9]) basic_machine=hppa1.0-hp ;; hppa-next) os=-nextstep3 ;; hppaosf) basic_machine=hppa1.1-hp os=-osf ;; hppro) basic_machine=hppa1.1-hp os=-proelf ;; i370-ibm* | ibm*) basic_machine=i370-ibm ;; # I'm not sure what "Sysv32" means. Should this be sysv3.2? i*86v32) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv32 ;; i*86v4*) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv4 ;; i*86v) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv ;; i*86sol2) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-solaris2 ;; i386mach) basic_machine=i386-mach os=-mach ;; i386-vsta | vsta) basic_machine=i386-unknown os=-vsta ;; iris | iris4d) basic_machine=mips-sgi case $os in -irix*) ;; *) os=-irix4 ;; esac ;; isi68 | isi) basic_machine=m68k-isi os=-sysv ;; m68knommu) basic_machine=m68k-unknown os=-linux ;; m68knommu-*) basic_machine=m68k-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; m88k-omron*) basic_machine=m88k-omron ;; magnum | m3230) basic_machine=mips-mips os=-sysv ;; merlin) basic_machine=ns32k-utek os=-sysv ;; microblaze) basic_machine=microblaze-xilinx ;; mingw32) basic_machine=i386-pc os=-mingw32 ;; mingw32ce) basic_machine=arm-unknown os=-mingw32ce ;; miniframe) basic_machine=m68000-convergent ;; *mint | -mint[0-9]* | *MiNT | *MiNT[0-9]*) basic_machine=m68k-atari os=-mint ;; mips3*-*) basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'` ;; mips3*) basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'`-unknown ;; monitor) basic_machine=m68k-rom68k os=-coff ;; morphos) basic_machine=powerpc-unknown os=-morphos ;; msdos) basic_machine=i386-pc os=-msdos ;; ms1-*) basic_machine=`echo $basic_machine | sed -e 's/ms1-/mt-/'` ;; mvs) basic_machine=i370-ibm os=-mvs ;; ncr3000) basic_machine=i486-ncr os=-sysv4 ;; netbsd386) basic_machine=i386-unknown os=-netbsd ;; netwinder) basic_machine=armv4l-rebel os=-linux ;; news | news700 | news800 | news900) basic_machine=m68k-sony os=-newsos ;; news1000) basic_machine=m68030-sony os=-newsos ;; news-3600 | risc-news) basic_machine=mips-sony os=-newsos ;; necv70) basic_machine=v70-nec os=-sysv ;; next | m*-next ) basic_machine=m68k-next case $os in -nextstep* ) ;; -ns2*) os=-nextstep2 ;; *) os=-nextstep3 ;; esac ;; nh3000) basic_machine=m68k-harris os=-cxux ;; nh[45]000) basic_machine=m88k-harris os=-cxux ;; nindy960) basic_machine=i960-intel os=-nindy ;; mon960) basic_machine=i960-intel os=-mon960 ;; nonstopux) basic_machine=mips-compaq os=-nonstopux ;; np1) basic_machine=np1-gould ;; nsr-tandem) basic_machine=nsr-tandem ;; op50n-* | op60c-*) basic_machine=hppa1.1-oki os=-proelf ;; openrisc | openrisc-*) basic_machine=or32-unknown ;; os400) basic_machine=powerpc-ibm os=-os400 ;; OSE68000 | ose68000) basic_machine=m68000-ericsson os=-ose ;; os68k) basic_machine=m68k-none os=-os68k ;; pa-hitachi) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; paragon) basic_machine=i860-intel os=-osf ;; parisc) basic_machine=hppa-unknown os=-linux ;; parisc-*) basic_machine=hppa-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; pbd) basic_machine=sparc-tti ;; pbb) basic_machine=m68k-tti ;; pc532 | pc532-*) basic_machine=ns32k-pc532 ;; pc98) basic_machine=i386-pc ;; pc98-*) basic_machine=i386-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentium | p5 | k5 | k6 | nexgen | viac3) basic_machine=i586-pc ;; pentiumpro | p6 | 6x86 | athlon | athlon_*) basic_machine=i686-pc ;; pentiumii | pentium2 | pentiumiii | pentium3) basic_machine=i686-pc ;; pentium4) basic_machine=i786-pc ;; pentium-* | p5-* | k5-* | k6-* | nexgen-* | viac3-*) basic_machine=i586-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentiumpro-* | p6-* | 6x86-* | athlon-*) basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentiumii-* | pentium2-* | pentiumiii-* | pentium3-*) basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentium4-*) basic_machine=i786-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pn) basic_machine=pn-gould ;; power) basic_machine=power-ibm ;; ppc) basic_machine=powerpc-unknown ;; ppc-*) basic_machine=powerpc-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppcle | powerpclittle | ppc-le | powerpc-little) basic_machine=powerpcle-unknown ;; ppcle-* | powerpclittle-*) basic_machine=powerpcle-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppc64) basic_machine=powerpc64-unknown ;; ppc64-*) basic_machine=powerpc64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppc64le | powerpc64little | ppc64-le | powerpc64-little) basic_machine=powerpc64le-unknown ;; ppc64le-* | powerpc64little-*) basic_machine=powerpc64le-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ps2) basic_machine=i386-ibm ;; pw32) basic_machine=i586-unknown os=-pw32 ;; rdos) basic_machine=i386-pc os=-rdos ;; rom68k) basic_machine=m68k-rom68k os=-coff ;; rm[46]00) basic_machine=mips-siemens ;; rtpc | rtpc-*) basic_machine=romp-ibm ;; s390 | s390-*) basic_machine=s390-ibm ;; s390x | s390x-*) basic_machine=s390x-ibm ;; sa29200) basic_machine=a29k-amd os=-udi ;; sb1) basic_machine=mipsisa64sb1-unknown ;; sb1el) basic_machine=mipsisa64sb1el-unknown ;; sde) basic_machine=mipsisa32-sde os=-elf ;; sei) basic_machine=mips-sei os=-seiux ;; sequent) basic_machine=i386-sequent ;; sh) basic_machine=sh-hitachi os=-hms ;; sh5el) basic_machine=sh5le-unknown ;; sh64) basic_machine=sh64-unknown ;; sparclite-wrs | simso-wrs) basic_machine=sparclite-wrs os=-vxworks ;; sps7) basic_machine=m68k-bull os=-sysv2 ;; spur) basic_machine=spur-unknown ;; st2000) basic_machine=m68k-tandem ;; stratus) basic_machine=i860-stratus os=-sysv4 ;; sun2) basic_machine=m68000-sun ;; sun2os3) basic_machine=m68000-sun os=-sunos3 ;; sun2os4) basic_machine=m68000-sun os=-sunos4 ;; sun3os3) basic_machine=m68k-sun os=-sunos3 ;; sun3os4) basic_machine=m68k-sun os=-sunos4 ;; sun4os3) basic_machine=sparc-sun os=-sunos3 ;; sun4os4) basic_machine=sparc-sun os=-sunos4 ;; sun4sol2) basic_machine=sparc-sun os=-solaris2 ;; sun3 | sun3-*) basic_machine=m68k-sun ;; sun4) basic_machine=sparc-sun ;; sun386 | sun386i | roadrunner) basic_machine=i386-sun ;; sv1) basic_machine=sv1-cray os=-unicos ;; symmetry) basic_machine=i386-sequent os=-dynix ;; t3e) basic_machine=alphaev5-cray os=-unicos ;; t90) basic_machine=t90-cray os=-unicos ;; tic54x | c54x*) basic_machine=tic54x-unknown os=-coff ;; tic55x | c55x*) basic_machine=tic55x-unknown os=-coff ;; tic6x | c6x*) basic_machine=tic6x-unknown os=-coff ;; tile*) basic_machine=tile-unknown os=-linux-gnu ;; tx39) basic_machine=mipstx39-unknown ;; tx39el) basic_machine=mipstx39el-unknown ;; toad1) basic_machine=pdp10-xkl os=-tops20 ;; tower | tower-32) basic_machine=m68k-ncr ;; tpf) basic_machine=s390x-ibm os=-tpf ;; udi29k) basic_machine=a29k-amd os=-udi ;; ultra3) basic_machine=a29k-nyu os=-sym1 ;; v810 | necv810) basic_machine=v810-nec os=-none ;; vaxv) basic_machine=vax-dec os=-sysv ;; vms) basic_machine=vax-dec os=-vms ;; vpp*|vx|vx-*) basic_machine=f301-fujitsu ;; vxworks960) basic_machine=i960-wrs os=-vxworks ;; vxworks68) basic_machine=m68k-wrs os=-vxworks ;; vxworks29k) basic_machine=a29k-wrs os=-vxworks ;; w65*) basic_machine=w65-wdc os=-none ;; w89k-*) basic_machine=hppa1.1-winbond os=-proelf ;; xbox) basic_machine=i686-pc os=-mingw32 ;; xps | xps100) basic_machine=xps100-honeywell ;; ymp) basic_machine=ymp-cray os=-unicos ;; z8k-*-coff) basic_machine=z8k-unknown os=-sim ;; z80-*-coff) basic_machine=z80-unknown os=-sim ;; none) basic_machine=none-none os=-none ;; # Here we handle the default manufacturer of certain CPU types. It is in # some cases the only manufacturer, in others, it is the most popular. w89k) basic_machine=hppa1.1-winbond ;; op50n) basic_machine=hppa1.1-oki ;; op60c) basic_machine=hppa1.1-oki ;; romp) basic_machine=romp-ibm ;; mmix) basic_machine=mmix-knuth ;; rs6000) basic_machine=rs6000-ibm ;; vax) basic_machine=vax-dec ;; pdp10) # there are many clones, so DEC is not a safe bet basic_machine=pdp10-unknown ;; pdp11) basic_machine=pdp11-dec ;; we32k) basic_machine=we32k-att ;; sh[1234] | sh[24]a | sh[24]aeb | sh[34]eb | sh[1234]le | sh[23]ele) basic_machine=sh-unknown ;; sparc | sparcv8 | sparcv9 | sparcv9b | sparcv9v) basic_machine=sparc-sun ;; cydra) basic_machine=cydra-cydrome ;; orion) basic_machine=orion-highlevel ;; orion105) basic_machine=clipper-highlevel ;; mac | mpw | mac-mpw) basic_machine=m68k-apple ;; pmac | pmac-mpw) basic_machine=powerpc-apple ;; *-unknown) # Make sure to match an already-canonicalized machine name. ;; *) echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2 exit 1 ;; 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IN NO EVENT SHALL THE # X CONSORTIUM BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN # AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNEC- # TION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. # # Except as contained in this notice, the name of the X Consortium shall not # be used in advertising or otherwise to promote the sale, use or other deal- # ings in this Software without prior written authorization from the X Consor- # tium. # # # FSF changes to this file are in the public domain. # # Calling this script install-sh is preferred over install.sh, to prevent # `make' implicit rules from creating a file called install from it # when there is no Makefile. # # This script is compatible with the BSD install script, but was written # from scratch. nl=' ' IFS=" "" $nl" # set DOITPROG to echo to test this script # Don't use :- since 4.3BSD and earlier shells don't like it. doit=${DOITPROG-} if test -z "$doit"; then doit_exec=exec else doit_exec=$doit fi # Put in absolute file names if you don't have them in your path; # or use environment vars. chgrpprog=${CHGRPPROG-chgrp} chmodprog=${CHMODPROG-chmod} chownprog=${CHOWNPROG-chown} cmpprog=${CMPPROG-cmp} cpprog=${CPPROG-cp} mkdirprog=${MKDIRPROG-mkdir} mvprog=${MVPROG-mv} rmprog=${RMPROG-rm} stripprog=${STRIPPROG-strip} posix_glob='?' initialize_posix_glob=' test "$posix_glob" != "?" || { if (set -f) 2>/dev/null; then posix_glob= else posix_glob=: fi } ' posix_mkdir= # Desired mode of installed file. mode=0755 chgrpcmd= chmodcmd=$chmodprog chowncmd= mvcmd=$mvprog rmcmd="$rmprog -f" stripcmd= src= dst= dir_arg= dst_arg= copy_on_change=false no_target_directory= usage="\ Usage: $0 [OPTION]... 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The hypothetical commands `show w' and `show c' should show the appropriate parts of the General Public License. Of course, your program's commands might be different; for a GUI interface, you would use an "about box". You should also get your employer (if you work as a programmer) or school, if any, to sign a "copyright disclaimer" for the program, if necessary. For more information on this, and how to apply and follow the GNU GPL, see . The GNU General Public License does not permit incorporating your program into proprietary programs. If your program is a subroutine library, you may consider it more useful to permit linking proprietary applications with the library. If this is what you want to do, use the GNU Lesser General Public License instead of this License. But first, please read . src/autogrid/depcomp0000755000017400001520000004426712062465427013034 0ustar mpmgl#! /bin/sh # depcomp - compile a program generating dependencies as side-effects scriptversion=2009-04-28.21; # UTC # Copyright (C) 1999, 2000, 2003, 2004, 2005, 2006, 2007, 2009 Free # Software Foundation, Inc. # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2, or (at your option) # any later version. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Originally written by Alexandre Oliva . case $1 in '') echo "$0: No command. Try \`$0 --help' for more information." 1>&2 exit 1; ;; -h | --h*) cat <<\EOF Usage: depcomp [--help] [--version] PROGRAM [ARGS] Run PROGRAMS ARGS to compile a file, generating dependencies as side-effects. Environment variables: depmode Dependency tracking mode. source Source file read by `PROGRAMS ARGS'. object Object file output by `PROGRAMS ARGS'. DEPDIR directory where to store dependencies. depfile Dependency file to output. tmpdepfile Temporary file to use when outputing dependencies. libtool Whether libtool is used (yes/no). Report bugs to . EOF exit $? ;; -v | --v*) echo "depcomp $scriptversion" exit $? ;; esac if test -z "$depmode" || test -z "$source" || test -z "$object"; then echo "depcomp: Variables source, object and depmode must be set" 1>&2 exit 1 fi # Dependencies for sub/bar.o or sub/bar.obj go into sub/.deps/bar.Po. depfile=${depfile-`echo "$object" | sed 's|[^\\/]*$|'${DEPDIR-.deps}'/&|;s|\.\([^.]*\)$|.P\1|;s|Pobj$|Po|'`} tmpdepfile=${tmpdepfile-`echo "$depfile" | sed 's/\.\([^.]*\)$/.T\1/'`} rm -f "$tmpdepfile" # Some modes work just like other modes, but use different flags. We # parameterize here, but still list the modes in the big case below, # to make depend.m4 easier to write. Note that we *cannot* use a case # here, because this file can only contain one case statement. if test "$depmode" = hp; then # HP compiler uses -M and no extra arg. gccflag=-M depmode=gcc fi if test "$depmode" = dashXmstdout; then # This is just like dashmstdout with a different argument. dashmflag=-xM depmode=dashmstdout fi cygpath_u="cygpath -u -f -" if test "$depmode" = msvcmsys; then # This is just like msvisualcpp but w/o cygpath translation. # Just convert the backslash-escaped backslashes to single forward # slashes to satisfy depend.m4 cygpath_u="sed s,\\\\\\\\,/,g" depmode=msvisualcpp fi case "$depmode" in gcc3) ## gcc 3 implements dependency tracking that does exactly what ## we want. Yay! Note: for some reason libtool 1.4 doesn't like ## it if -MD -MP comes after the -MF stuff. Hmm. ## Unfortunately, FreeBSD c89 acceptance of flags depends upon ## the command line argument order; so add the flags where they ## appear in depend2.am. Note that the slowdown incurred here ## affects only configure: in makefiles, %FASTDEP% shortcuts this. for arg do case $arg in -c) set fnord "$@" -MT "$object" -MD -MP -MF "$tmpdepfile" "$arg" ;; *) set fnord "$@" "$arg" ;; esac shift # fnord shift # $arg done "$@" stat=$? if test $stat -eq 0; then : else rm -f "$tmpdepfile" exit $stat fi mv "$tmpdepfile" "$depfile" ;; gcc) ## There are various ways to get dependency output from gcc. Here's ## why we pick this rather obscure method: ## - Don't want to use -MD because we'd like the dependencies to end ## up in a subdir. Having to rename by hand is ugly. ## (We might end up doing this anyway to support other compilers.) ## - The DEPENDENCIES_OUTPUT environment variable makes gcc act like ## -MM, not -M (despite what the docs say). ## - Using -M directly means running the compiler twice (even worse ## than renaming). if test -z "$gccflag"; then gccflag=-MD, fi "$@" -Wp,"$gccflag$tmpdepfile" stat=$? if test $stat -eq 0; then : else rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" echo "$object : \\" > "$depfile" alpha=ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz ## The second -e expression handles DOS-style file names with drive letters. sed -e 's/^[^:]*: / /' \ -e 's/^['$alpha']:\/[^:]*: / /' < "$tmpdepfile" >> "$depfile" ## This next piece of magic avoids the `deleted header file' problem. ## The problem is that when a header file which appears in a .P file ## is deleted, the dependency causes make to die (because there is ## typically no way to rebuild the header). We avoid this by adding ## dummy dependencies for each header file. Too bad gcc doesn't do ## this for us directly. tr ' ' ' ' < "$tmpdepfile" | ## Some versions of gcc put a space before the `:'. On the theory ## that the space means something, we add a space to the output as ## well. ## Some versions of the HPUX 10.20 sed can't process this invocation ## correctly. Breaking it into two sed invocations is a workaround. sed -e 's/^\\$//' -e '/^$/d' -e '/:$/d' | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; hp) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. This case will never be run, # since it is checked for above. exit 1 ;; sgi) if test "$libtool" = yes; then "$@" "-Wp,-MDupdate,$tmpdepfile" else "$@" -MDupdate "$tmpdepfile" fi stat=$? if test $stat -eq 0; then : else rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" if test -f "$tmpdepfile"; then # yes, the sourcefile depend on other files echo "$object : \\" > "$depfile" # Clip off the initial element (the dependent). Don't try to be # clever and replace this with sed code, as IRIX sed won't handle # lines with more than a fixed number of characters (4096 in # IRIX 6.2 sed, 8192 in IRIX 6.5). We also remove comment lines; # the IRIX cc adds comments like `#:fec' to the end of the # dependency line. tr ' ' ' ' < "$tmpdepfile" \ | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' | \ tr ' ' ' ' >> "$depfile" echo >> "$depfile" # The second pass generates a dummy entry for each header file. tr ' ' ' ' < "$tmpdepfile" \ | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' -e 's/$/:/' \ >> "$depfile" else # The sourcefile does not contain any dependencies, so just # store a dummy comment line, to avoid errors with the Makefile # "include basename.Plo" scheme. echo "#dummy" > "$depfile" fi rm -f "$tmpdepfile" ;; aix) # The C for AIX Compiler uses -M and outputs the dependencies # in a .u file. In older versions, this file always lives in the # current directory. 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