============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.2 Status: Developmental version ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-1999 Yale University ============================================================ Running on machine: hostname unknown (x86_64/Linux,64-bit) Program started by: gliu Program started at: 14:15:07 on 22-Jan-2010 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve> CNSsolve>{+ directory: general +} CNSsolve>{+ description: Generate structure file for protein, dna/rna, water, CNSsolve> ligands and/or carbohydrate +} CNSsolve>{+ comment: CNSsolve> If required generate hydrogens. Any atoms with unknown CNSsolve> coordinates can be automatically generated +} CNSsolve>{+ authors: Paul Adams and Axel Brunger +} CNSsolve>{+ copyright: Yale University +} CNSsolve> CNSsolve>{- Guidelines for using this file: CNSsolve> - all strings must be quoted by double-quotes CNSsolve> - logical variables (true/false) are not quoted CNSsolve> - do not remove any evaluate statements from the file -} CNSsolve> CNSsolve>{- Special patches will have to be entered manually at the relevant points CNSsolve> in the file - see comments throughout the file -} CNSsolve> CNSsolve>{- begin block parameter definition -} define( DEFINE> DEFINE>{============================== important =================================} DEFINE> DEFINE>{* Coordinates for molecules of the same type (eg. all protein, all DEFINE> nucleic acid etc) can be input in the same coordinate file if the DEFINE> different chains are separated by a TER card or each chain has DEFINE> a different segid or chainid. *} DEFINE> DEFINE>{* A break in a chain can be detected automatically or should be delimited DEFINE> by a BREAK card. In this case no patch (head, tail or link) will be DEFINE> applied between the residues that bound the chain break. *} DEFINE> DEFINE>{* If a segid is present in the coordinate file it will be read unless DEFINE> segid renaming is used below. If renaming is used then all chains in a DEFINE> coordinate file will be given the same segid. *} DEFINE> DEFINE>{* If a PDB chain identifier is present in the coordinate file then this DEFINE> can be used for the segid *} DEFINE> DEFINE>{* NB. All input PDB files must finish with an END statement *} DEFINE> DEFINE>{============================ protein files ================================} DEFINE> DEFINE>{* Multiple coordinate files of the same type can be defined by duplicating DEFINE> all of the entries below and incrementing the file number *} DEFINE> DEFINE>{* protein coordinate file *} DEFINE>{===>} prot_coordinate_infile_1="template_sgr4.pdb"; DEFINE> DEFINE>{* rename segid *} DEFINE>{+ choice: true false +} DEFINE>{===>} prot_rename_1=false; DEFINE> DEFINE>{* new segid *} DEFINE>{===>} prot_segid_1=""; DEFINE> DEFINE>{* convert chainid to segid if chainid is non-blank *} DEFINE>{+ choice: true false +} DEFINE>{===>} prot_convert_1=false; DEFINE> DEFINE>{* separate chains by segid - a new segid starts a new chain *} DEFINE>{+ choice: true false +} DEFINE>{===>} prot_separate_1=true; DEFINE> DEFINE>{========================= nucleic acid files ==============================} DEFINE> DEFINE>{* Multiple coordinate files of the same type can be defined by duplicating DEFINE> all of the entries below and incrementing the file number *} DEFINE> DEFINE>{* nucleic acid coordinate file *} DEFINE>{===>} nucl_coordinate_infile_1=""; DEFINE> DEFINE>{* rename segid *} DEFINE>{+ choice: true false +} DEFINE>{===>} nucl_rename_1=false; DEFINE> DEFINE>{* new segid *} DEFINE>{===>} nucl_segid_1=""; DEFINE> DEFINE>{* convert chainid to segid if chainid is non-blank *} DEFINE>{+ choice: true false +} DEFINE>{===>} nucl_convert_1=false; DEFINE> DEFINE>{* separate chains by segid - a new segid starts a new chain *} DEFINE>{+ choice: true false +} DEFINE>{===>} nucl_separate_1=true; DEFINE> DEFINE>{============================= water files =================================} DEFINE> DEFINE>{* Multiple coordinate files of the same type can be defined by duplicating DEFINE> all of the entries below and incrementing the file number *} DEFINE> DEFINE>{* water coordinate file *} DEFINE>{===>} water_coordinate_infile_1=""; DEFINE> DEFINE>{* rename segid *} {+ choice: true false +} DEFINE>{===>} water_rename_1=false; DEFINE> DEFINE>{* new segid *} DEFINE>{===>} water_segid_1=""; DEFINE> DEFINE>{* convert chainid to segid if chainid is non-blank *} {+ choice: true false +} DEFINE>{===>} water_convert_1=false; DEFINE> DEFINE>{========================= carbohydrate files ==============================} DEFINE> DEFINE>{* Multiple coordinate files of the same type can be defined by duplicating DEFINE> all of the entries below and incrementing the file number *} DEFINE> DEFINE>{* carbohydrate coordinate file *} DEFINE>{===>} carbo_coordinate_infile_1=""; DEFINE> DEFINE>{* rename segid *} {+ choice: true false +} DEFINE>{===>} carbo_rename_1=false; DEFINE> DEFINE>{* new segid *} DEFINE>{===>} carbo_segid_1=""; DEFINE> DEFINE>{* convert chainid to segid if chainid is non-blank *} {+ choice: true false +} DEFINE>{===>} carbo_convert_1=false; DEFINE> DEFINE>{======================== prosthetic group files ===========================} DEFINE> DEFINE>{* Multiple coordinate files of the same type can be defined by duplicating DEFINE> all of the entries below and incrementing the file number *} DEFINE> DEFINE>{* prosthetic group coordinate file *} DEFINE>{===>} prost_coordinate_infile_1=""; DEFINE> DEFINE>{* rename segid *} {+ choice: true false +} DEFINE>{===>} prost_rename_1=false; DEFINE> DEFINE>{* new segid *} DEFINE>{===>} prost_segid_1=""; DEFINE> DEFINE>{* convert chainid to segid if chainid is non-blank *} {+ choice: true false +} DEFINE>{===>} prost_convert_1=false; DEFINE> DEFINE>{============================ ligand files =================================} DEFINE> DEFINE>{* Multiple coordinate files of the same type can be defined by duplicating DEFINE> all of the entries below and incrementing the file number *} DEFINE> DEFINE>{* ligand coordinate file *} DEFINE>{===>} lig_coordinate_infile_1=""; DEFINE> DEFINE>{* rename segid *} {+ choice: true false +} DEFINE>{===>} lig_rename_1=false; DEFINE> DEFINE>{* new segid *} DEFINE>{===>} lig_segid_1=""; DEFINE> DEFINE>{* convert chainid to segid if chainid is non-blank *} {+ choice: true false +} DEFINE>{===>} lig_convert_1=false; DEFINE> DEFINE>{============================== ions files =================================} DEFINE> DEFINE>{* Multiple coordinate files of the same type can be defined by duplicating DEFINE> all of the entries below and incrementing the file number *} DEFINE> DEFINE>{* ion coordinate file *} DEFINE>{===>} ion_coordinate_infile_1=""; DEFINE> DEFINE>{* rename segid *} {+ choice: true false +} DEFINE>{===>} ion_rename_1=false; DEFINE> DEFINE>{* new segid *} DEFINE>{===>} ion_segid_1=""; DEFINE> DEFINE>{* convert chainid to segid if chainid is non-blank *} {+ choice: true false +} DEFINE>{===>} ion_convert_1=false; DEFINE> DEFINE>{============================ renaming atoms ===============================} DEFINE> DEFINE>{* some atoms may need to be renamed in the topology database to conform DEFINE> to what is present in the coordinate file *} DEFINE> DEFINE>{* delta carbon in isoleucine is named CD in CNS DEFINE> what is it currently called in the coordinate file? *} DEFINE>{* this will not be changed if left blank *} DEFINE>{===>} ile_CD_becomes="CD1"; DEFINE> DEFINE>{* terminal oxygens are named OT1 and OT2 in CNS DEFINE> what are they currently called in the coordinate file? *} DEFINE>{* these will not be changed if left blank *} DEFINE>{===>} OT1_becomes=""; DEFINE>{===>} OT2_becomes=""; DEFINE> DEFINE>{======================= automatic mainchain breaks ========================} DEFINE> DEFINE>{* automatically detect mainchain breaks in proteins based on distance *} DEFINE>{* the peptide link at break points will be removed *} DEFINE>{+ choice: true false +} DEFINE>{===>} auto_break=true; DEFINE> DEFINE>{* cutoff distance in Angstroms for identification of breaks *} DEFINE>{* the default of 2.5A should be reasonable for most cases. If the input DEFINE> structure has bad geometry it may be necessary to increase this distance *} DEFINE>{===>} break_cutoff=2.5; DEFINE> DEFINE>{* file containing patches to delete peptide links *} DEFINE>{===>} prot_break_infile="CNS_TOPPAR:protein_break.top"; DEFINE> DEFINE>{======================= automatic disulphide bonds ========================} DEFINE> DEFINE>{* automatically detect disulphide bonds based on distance *} DEFINE>{+ choice: true false +} DEFINE>{===>} auto_ss=false; DEFINE> DEFINE>{* cutoff distance in Angstroms for identification of disulphides *} DEFINE>{* the default of 3.0A should be reasonable for most cases. If the input DEFINE> structure has bad geometry it may be necessary to increase this distance *} DEFINE>{===>} disulphide_dist=3.0; DEFINE> DEFINE>{========================= manual disulphide bonds =========================} DEFINE> ! we will do it my way (RT), look below for disu DEFINE> DEFINE>{========================= RNA to DNA conversion ==========================} DEFINE> DEFINE>{* All nucleic acid residues initially have ribose sugars (rather than DEFINE> deoxyribose). A patch must be applied to convert the ribose to deoxyribose DEFINE> for DNA residues. Select those residues which need to have the patch DEFINE> applied to make them DNA. *} DEFINE>{* Make sure that the atom selection is specific for the nucleic acid DEFINE> residues *} DEFINE>{===>} dna_sele=(none); DEFINE> DEFINE>{=========================== carbohydrate links ===========================} DEFINE> DEFINE>{* Select pairs of residues that are linked *} DEFINE>{* First entry is the name of the patch residue. *} DEFINE>{* Second and third entries are the resid and segid for the atoms DEFINE> referenced by "-" in the patch. *} DEFINE>{* Fourth and fifth entries are the resid and segid for the atoms DEFINE> referenced by "+" in the patch *} DEFINE>{+ table: rows=6 numbered DEFINE> cols=6 "use" "patch name" "segid -" "resid -" "segid +" "resid +" +} DEFINE> DEFINE>{+ choice: true false +} DEFINE>{===>} carbo_use_1=false; DEFINE>{===>} carbo_patch_1="B1N"; DEFINE>{===>} carbo_i_segid_1="BBBB"; carbo_i_resid_1=401; DEFINE>{===>} carbo_j_segid_1="AAAA"; carbo_j_resid_1=56; DEFINE> DEFINE>{+ choice: true false +} DEFINE>{===>} carbo_use_2=false; DEFINE>{===>} carbo_patch_2="B1N"; DEFINE>{===>} carbo_i_segid_2="BBBB"; carbo_i_resid_2=402; DEFINE>{===>} carbo_j_segid_2="AAAA"; carbo_j_resid_2=182; DEFINE> DEFINE>{+ choice: true false +} DEFINE>{===>} carbo_use_3=false; DEFINE>{===>} carbo_patch_3=""; DEFINE>{===>} carbo_i_segid_3=""; carbo_i_resid_3=0; DEFINE>{===>} carbo_j_segid_3=""; carbo_j_resid_3=0; DEFINE> DEFINE>{+ choice: true false +} DEFINE>{===>} carbo_use_4=false; DEFINE>{===>} carbo_patch_4=""; DEFINE>{===>} carbo_i_segid_4=""; carbo_i_resid_4=0; DEFINE>{===>} carbo_j_segid_4=""; carbo_j_resid_4=0; DEFINE> DEFINE>{+ choice: true false +} DEFINE>{===>} carbo_use_5=false; DEFINE>{===>} carbo_patch_5=""; DEFINE>{===>} carbo_i_segid_5=""; carbo_i_resid_5=0; DEFINE>{===>} carbo_j_segid_5=""; carbo_j_resid_5=0; DEFINE> DEFINE>{+ choice: true false +} DEFINE>{===>} carbo_use_6=false; DEFINE>{===>} carbo_patch_6=""; DEFINE>{===>} carbo_i_segid_6=""; carbo_i_resid_6=0; DEFINE>{===>} carbo_j_segid_6=""; carbo_j_resid_6=0; DEFINE> DEFINE>{========================= generate parameters =============================} DEFINE> DEFINE>{* hydrogen flag - determines whether hydrogens will be output *} DEFINE>{* must be true for NMR, atomic resolution X-ray crystallography DEFINE> or modelling. Set to false for most X-ray crystallographic DEFINE> applications at resolution > 1A *} DEFINE>{+ choice: true false +} DEFINE>{===>} hydrogen_flag=true; DEFINE> DEFINE>{* which hydrogens to build *} {+ choice: "all" "unknown" +} DEFINE>{===>} hydrogen_build="all"; DEFINE> DEFINE>{* selection of atoms other than hydrogens for which coordinates DEFINE> will be generated *} DEFINE>{* to generate coordinates for all unknown atoms use: (not(known)) *} DEFINE>{===>} atom_build=(not(known)); DEFINE> DEFINE>{* selection of atoms to be deleted *} {* to delete no atoms use: (none) *} DEFINE>{===>} atom_delete=(none); DEFINE> DEFINE>{* set bfactor flag *} {+ choice: true false +} DEFINE>{===>} set_bfactor=false; DEFINE> DEFINE>{* set bfactor value *} DEFINE>{===>} bfactor=15.0; DEFINE> DEFINE>{* set occupancy flag *} {+ choice: true false +} DEFINE>{===>} set_occupancy=false; DEFINE> DEFINE>{* set occupancy value *} DEFINE>{===>} occupancy=1.0; DEFINE> DEFINE>{============================= output files ================================} DEFINE> DEFINE>{* output structure file *} DEFINE>{===>} structure_outfile="cnsPDB/sa_cns_14.mtf"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="cnsPDB/sa_cns_14.pdb"; DEFINE> DEFINE>{* format output coordinates for use in o *} DEFINE>{* if false then the default CNS output coordinate format will be used *} DEFINE>{+ choice: true false +} DEFINE>{===>} pdb_o_format=true; DEFINE> DEFINE>{================== protein topology and parameter files ===================} DEFINE> DEFINE>{* protein topology file *} DEFINE>{===>} prot_topology_infile="TOPOWAT:topallhdg5.3.pro"; DEFINE> DEFINE>{* protein linkage file *} DEFINE>{===>} prot_link_infile="CNS_TOPPAR:protein.link"; DEFINE> DEFINE>{* protein parameter file *} DEFINE>{===>} prot_parameter_infile="TOPOWAT:parallhdg5.3.pro"; DEFINE> DEFINE>{================ nucleic acid topology and parameter files =================} DEFINE> DEFINE>{* nucleic acid topology file *} DEFINE>{===>} nucl_topology_infile="CNS_TOPPAR:dna-rna.top"; DEFINE> DEFINE>{* nucleic acid linkage file *} DEFINE>{* use CNS_TOPPAR:dna-rna-pho.link for 5'-phosphate *} DEFINE>{===>} nucl_link_infile="CNS_TOPPAR:dna-rna.link"; DEFINE> DEFINE>{* nucleic acid parameter file *} DEFINE>{===>} nucl_parameter_infile="CNS_TOPPAR:dna-rna_rep.param"; DEFINE> DEFINE>{=================== water topology and parameter files ====================} DEFINE> DEFINE>{* water topology file *} DEFINE>{===>} water_topology_infile="CNS_TOPPAR:water.top"; DEFINE> DEFINE>{* water parameter file *} DEFINE>{===>} water_parameter_infile="CNS_TOPPAR:water_rep.param"; DEFINE> DEFINE>{================= carbohydrate topology and parameter files ===============} DEFINE> DEFINE>{* carbohydrate topology file *} DEFINE>{===>} carbo_topology_infile="CNS_TOPPAR:carbohydrate.top"; DEFINE> DEFINE>{* carbohydrate parameter file *} DEFINE>{===>} carbo_parameter_infile="CNS_TOPPAR:carbohydrate.param"; DEFINE> DEFINE>{============= prosthetic group topology and parameter files ===============} DEFINE> DEFINE>{* prosthetic group topology file *} DEFINE>{===>} prost_topology_infile=""; DEFINE> DEFINE>{* prosthetic group parameter file *} DEFINE>{===>} prost_parameter_infile=""; DEFINE> DEFINE>{=================== ligand topology and parameter files ===================} DEFINE> DEFINE>{* ligand topology file *} DEFINE>{===>} lig_topology_infile=""; DEFINE> DEFINE>{* ligand parameter file *} DEFINE>{===>} lig_parameter_infile=""; DEFINE> DEFINE>{===================== ion topology and parameter files ====================} DEFINE> DEFINE>{* ion topology file *} DEFINE>{===>} ion_topology_infile="CNS_TOPPAR:ion.top"; DEFINE> DEFINE>{* ion parameter file *} DEFINE>{===>} ion_parameter_infile="CNS_TOPPAR:ion.param"; DEFINE> DEFINE>{===========================================================================} DEFINE>{ things below this line do not need to be changed unless } DEFINE>{ you need to apply patches - at the appropriate places marked } DEFINE>{===========================================================================} DEFINE> DEFINE> ) {- end block parameter definition -} CNSsolve> CNSsolve> ! checkversion has been commented as 1.1 is like 1.2 (RT) CNSsolve> ! checkversion 1.1 CNSsolve> CNSsolve> evaluate ($log_level=quiet) Assuming literal string "QUIET" EVALUATE: symbol $LOG_LEVEL set to "QUIET" (string) CNSsolve> CNSsolve> topology RTFRDR> if ( &BLANK%prot_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&prot_topology_infile ASSFIL: file /farm/software/WaterRefinement_cns/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR> end if RTFRDR> if ( &BLANK%nucl_topology_infile = false ) then RTFRDR> @@&nucl_topology_infile RTFRDR>remarks file toppar/dna-rna.top RTFRDR>remarks dna/rna topology for crystallographic structure determination RTFRDR> RTFRDR>! removed references to CA, CF, CS, MG, NH3, OS (ATB 12/30/94) RTFRDR>! removed TIP3 water model (ATB 12/30/94) RTFRDR>! mapped NA->NNA, CH3E->CC3E (ATB 12/30/94) RTFRDR> RTFRDR>! RTFRDR>!Please cite the following reference when using these parameters: RTFRDR>!G. Parkinson, J. Vojtechovsky, L. Clowney, A.T. Brunger, H.M. Berman, RTFRDR>! New Parameters for the Refinement of Nucleic Acid Containing Structures, RTFRDR>! Acta Cryst. D, 52, 57-64 (1996). RTFRDR>! RTFRDR>! Oct. 8, 1996 - Modified by Alexey Bochkarev (McMaster University) RTFRDR>! to process properly 5PHO (5'-terminus with phosphate) patch. RTFRDR>! Geometry and charges of -O5'-PO3 group were taken from RTFRDR>! Saenger W. 1984. Principles of Nucleic Acid Structure RTFRDR>! All modifications are placed between: RTFRDR>!***AB*** RTFRDR>!....included fragment RTFRDR>!***AB end*** RTFRDR>! New atomic types were introduced to describe RTFRDR>! -O5'-PO3 group: O5H (O5') O1PH (O1P) O2PH (O2P) RTFRDR>! in addition to existing OH (O5T) RTFRDR> RTFRDR>set echo=false end Program version= 1.2 File version= 1.2 RTFRDR> RTFRDR> end if RTFRDR> if ( &BLANK%water_topology_infile = false ) then RTFRDR> @@&water_topology_infile RTFRDR>remarks file toppar/water.top RTFRDR>remarks water topology for crystallographic structure determination RTFRDR>remarks based on Jorgensen Tip3p water model RTFRDR> RTFRDR>set echo=false end Program version= 1.2 File version= 1.2 RTFRDR> end if RTFRDR> if ( &BLANK%carbo_topology_infile = false ) then RTFRDR> @@&carbo_topology_infile RTFRDR>REMARKS toppar/carbohydrate.top {pyranose sugar toplogoy for crystallographic RTFRDR>remarks structure determination} RTFRDR>REMARKS FOR USE WITH CARBOHYDRATE.PARAM AND protein_rep.param PROTEIN PARAMETERS RTFRDR>REMARKS ========================================================== RTFRDR>REMARKS Bill Weis 10-July-1988 RTFRDR>REMARKS Also see CARBOHYDRATE.PARAM for parameters. RTFRDR>REMARKS Charges taken from John Brady's glucose topology file for ring, RTFRDR>REMARKS others from protein parameter file. RTFRDR>REMARKS Idealized values for impropers at ring carbons to allow simple RTFRDR>REMARKS construction of various anomers/epimers. RTFRDR>REMARKS Any other hexose or link can be easily constructed by analogy to these. RTFRDR> RTFRDR>REMARKS Additions 6-March-1992 Bill Weis for use with PARAM2.CHO RTFRDR>REMARKS New atom types CCA, CCE, OA for the C1 & O1 positions to account RTFRDR>REMARKS for different bond and angle values due to the anomeric effect. RTFRDR>REMARKS More accurate equilibrium values for bond angle around this oxygen RTFRDR>REMARKS in glycosidic linkages. CCE for equatorial O1, CCA for RTFRDR>REMAKRS axial O1. For free sugar, keep OH1 as O1 atomtype; changed to OA RTFRDR>REMARKS for linkages. RTFRDR>REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; RTFRDR>REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879. RTFRDR> RTFRDR>REMARKS Additional CC6 atomtype for exocyclic carbon 5/11/92 RTFRDR> RTFRDR>set echo=false end Program version= 1.2 File version= 1.2 RTFRDR> RTFRDR> end if RTFRDR> if ( &BLANK%prost_topology_infile = false ) then RTFRDR> @@&prost_topology_infile RTFRDR> end if RTFRDR> if ( &BLANK%lig_topology_infile = false ) then RTFRDR> @@&lig_topology_infile RTFRDR> end if RTFRDR> if ( &BLANK%ion_topology_infile = false ) then RTFRDR> @@&ion_topology_infile RTFRDR>remarks file toppar/ion.top RTFRDR>remarks topology and masses for common ions RTFRDR>remarks Dingle atom ion residues are given the name of the element. RTFRDR>remarks By default the atom will be uncharged (eg. the residue MG will RTFRDR>remarks contain the atom called MG with zero charge). RTFRDR>remarks To use the charged species the charge state is appended to RTFRDR>remarks the atom name (eg to use MG2+ the residue name is MG2, and the RTFRDR>remarks atom name is MG+2 and has charge +2.0). RTFRDR>remarks NOTE: not all ionic species are represented RTFRDR>remarks PDA 02/09/99 RTFRDR> RTFRDR>set echo=false end Program version= 1.2 File version= 1.2 RTFRDR> end if RTFRDR> end CNSsolve> CNSsolve> topology RTFRDR> if ( &BLANK%prot_break_infile = false ) then RTFRDR> @@&prot_break_infile RTFRDR>remarks file toppar/protein_break.top RTFRDR>remarks patches to remove peptide linkages RTFRDR> RTFRDR>! Paul Adams 28th June 1999 RTFRDR>! Yale University RTFRDR> RTFRDR>set echo=false end Program version= 1.2 File version= 1.2 RTFRDR> RTFRDR> end if RTFRDR> end CNSsolve> CNSsolve> parameter PARRDR> if ( &BLANK%prot_parameter_infile = false ) then PARRDR> @@&prot_parameter_infile PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end %NEXTCD-ERR: Symbol not found: if ($par_nonbonded ^^^^^^^^^^^^^^ %NEXTCD-ERR: Symbol not found: elseif ($par_nonbonded ^^^^^^^^^^^^^^ %NEXTCD-ERR: Symbol not found: elseif ($par_nonbonded ^^^^^^^^^^^^^^ %NEXTCD-ERR: Symbol not found: elseif ($par_nonbonded ^^^^^^^^^^^^^^ %NEXTCD-ERR: Symbol not found: elseif ($par_nonbonded ^^^^^^^^^^^^^^ Program version= 1.2 File version= 1.2 PARRDR> end if PARRDR> if ( &BLANK%water_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&water_parameter_infile ASSFIL: file /farm/software/cns_solve_1.2/libraries/toppar/water_rep.param opened. PARRDR>remarks file toppar/water.param PARRDR>remarks water parameters for structure determination PARRDR>remarks PARRDR> PARRDR>set echo=false end Program version= 1.2 File version= 1.2 EVALUATE: symbol $VDW_RADIUS_O set to 2.90000 (real) EVALUATE: symbol $VDW_RADIUS_HH set to 1.60000 (real) EVALUATE: symbol $VDW_RADIUS_O set to 2.58361 (real) EVALUATE: symbol $VDW_RADIUS_HH set to 1.42544 (real) EVALUATE: symbol $VDW_RADIUS14_O set to 2.31634 (real) EVALUATE: symbol $VDW_RADIUS14_HH set to 1.15817 (real) EVALUATE: symbol $VDW_EPS set to 0.100000 (real) PARRDR> PARRDR> end if PARRDR> if ( &BLANK%carbo_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&carbo_parameter_infile ASSFIL: file /farm/software/cns_solve_1.2/libraries/toppar/carbohydrate.param opened. PARRDR>remarks file toppar/carbohydrate.param PARRDR>REMARKS Parameter file for pyranose sugars for crystallographic PARRDR>remarks structure determination. PARRDR>remarks PARRDR> PARRDR>REMARKS Bill Weis 10-July-1988 PARRDR>REMARKS Additions for atom type combinations not covered in PARAM19X.PRO. PARRDR>REMARKS Needed additions are for ether oxygen and aliphatic carbon in all-atom PARRDR>REMARKS representation used for sugars (type CC). Ditto for type HA. PARRDR>REMARKS Values from J. Brady glucose parameters unless noted. PARRDR>REMARKS These should be sufficient for refinement. PARRDR> PARRDR>REMARKS Additions 6-March-1992 Bill Weis PARRDR>REMARKS New atom types CCA, CCE, OA for the C1 & O1 positions to account PARRDR>REMARKS for different bond and angle values due to the anomeric effect. PARRDR>REMARKS More accurate equilibrium values for bond angle around this oxygen PARRDR>REMARKS in glycosidic linkages. CCE for equatorial O1, CCA for PARRDR>REMAKRS axial O1. For free sugar, keep OH1 as O1 atomtype; changed to OA PARRDR>REMARKS for linkages. PARRDR>REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; PARRDR>REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879. PARRDR> PARRDR>REMARKS This set has been modified to be roughly consistent with PARRDR>REMARKS the csd-derived protein parameters of Engh and Huber. PARRDR>REMARKS New atom type CC6 for exocyclic 6 carbon PARRDR>REMARKS Bill Weis 5/11/92 PARRDR> PARRDR>set echo=false end Program version= 1.2 File version= 1.2 PARRDR> PARRDR> end if PARRDR> if ( &BLANK%prost_parameter_infile = false ) then NEXTCD: condition evaluated as false PARRDR> @@&prost_parameter_infile PARRDR> end if PARRDR> if ( &BLANK%lig_parameter_infile = false ) then NEXTCD: condition evaluated as false PARRDR> @@&lig_parameter_infile PARRDR> end if PARRDR> if ( &BLANK%ion_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&ion_parameter_infile ASSFIL: file /farm/software/cns_solve_1.2/libraries/toppar/ion.param opened. PARRDR>remarks file toppar/ion.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set echo=off end Program version= 1.2 File version= 1.2 PARRDR> end if PARRDR> end CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 0 atoms have been selected out of 0 CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop prot NEXTCD: condition evaluated as true CNSsolve> if ( &exist_prot_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%prot_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as true CNSsolve> do (refx=0) (all) SELRPN: 0 atoms have been selected out of 0 CNSsolve> segment SEGMENT> chain CHAIN> if ( &prot_convert_$counter = true ) then NEXTCD: condition evaluated as false CHAIN> convert=true CHAIN> end if CHAIN> if ( &prot_separate_$counter = true ) then NEXTCD: condition evaluated as true CHAIN> separate=true CHAIN> end if CHAIN> @@&prot_link_infile ASSFIL: file /farm/software/cns_solve_1.2/libraries/toppar/protein.link opened. CHAIN>remarks file toppar/protein.link CHAIN>remarks CHAIN>remarks this is a macro to define standard protein peptide bonds CHAIN>remarks and termini to generate a protein sequence. CHAIN> CHAIN>set echo=false end Program version= 1.2 File version= 1.2 CHAIN> coordinates @@&prot_coordinate_infile_$counter SEGMNT: sequence read from coordinate file ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/template_sgr4.pdb opened. COOR>ATOM 1 N MET A 1 10.704 -8.073 1.005 1.00 32.00 MAPIC: Atom numbers being modified %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. MAPIC: Atom numbers being modified SEGMNT: 116 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> if ( &BLANK%ile_CD_becomes = false ) then NEXTCD: condition evaluated as true CNSsolve> do (name=&ile_CD_becomes) (resname ILE and name CD) SELRPN: 0 atoms have been selected out of 1857 CNSsolve> end if CNSsolve> if ( &BLANK%OT1_becomes = false ) then NEXTCD: condition evaluated as false CNSsolve> do (name=&OT1_becomes) (name OT1) CNSsolve> end if CNSsolve> if ( &BLANK%OT2_becomes = false ) then NEXTCD: condition evaluated as false CNSsolve> do (name=&OT2_becomes) (name OT2) CNSsolve> end if CNSsolve> if ( &prot_rename_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop prot CNSsolve> while ( $done = false ) loop prot NEXTCD: condition evaluated as true CNSsolve> if ( &exist_prot_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%prot_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &prot_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> if ( &prot_separate_$counter = true ) then CNSsolve> separate=true CNSsolve> end if CNSsolve> @@&prot_link_infile CNSsolve> coordinates @@&prot_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &BLANK%ile_CD_becomes = false ) then CNSsolve> do (name=&ile_CD_becomes) (resname ILE and name CD) CNSsolve> end if CNSsolve> if ( &BLANK%OT1_becomes = false ) then CNSsolve> do (name=&OT1_becomes) (name OT1) CNSsolve> end if CNSsolve> if ( &BLANK%OT2_becomes = false ) then CNSsolve> do (name=&OT2_becomes) (name OT2) CNSsolve> end if CNSsolve> if ( &prot_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop prot CNSsolve> while ( $done = false ) loop prot NEXTCD: condition evaluated as false CNSsolve> if ( &exist_prot_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%prot_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &prot_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> if ( &prot_separate_$counter = true ) then CNSsolve> separate=true CNSsolve> end if CNSsolve> @@&prot_link_infile CNSsolve> coordinates @@&prot_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &BLANK%ile_CD_becomes = false ) then CNSsolve> do (name=&ile_CD_becomes) (resname ILE and name CD) CNSsolve> end if CNSsolve> if ( &BLANK%OT1_becomes = false ) then CNSsolve> do (name=&OT1_becomes) (name OT1) CNSsolve> end if CNSsolve> if ( &BLANK%OT2_becomes = false ) then CNSsolve> do (name=&OT2_becomes) (name OT2) CNSsolve> end if CNSsolve> if ( &prot_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop prot CNSsolve> CNSsolve> {* any special protein patches can be applied here *} {* doing it my way (RT) *} CNSsolve>{===>} CNSsolve> CNSsolve> evaluate ($HaveCis = "yes") {* --- Apply possible CIS peptide patches --- *} EVALUATE: symbol $HAVECIS set to "yes" (string) CNSsolve> if ( $HaveCis = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> !CISpep info CNSsolve> patch CISP PATCH> reference=NIL=(resid 42) SELRPN: 24 atoms have been selected out of 1857 PATCH> end Status of internal molecular topology database: -> NATOM= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHisd = "no") {* --- Apply possible HISD peptide patches --- *} EVALUATE: symbol $HAVEHISD set to "no" (string) CNSsolve> if ( $HaveHisd = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> !HISDpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHise = "no") {* --- Apply possible HISE peptide patches --- *} EVALUATE: symbol $HAVEHISE set to "no" (string) CNSsolve> if ( $HaveHise = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> !HISEpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveDisu = "no") {* --- Getting ready for S-S bridges --- *} EVALUATE: symbol $HAVEDISU set to "no" (string) CNSsolve> if ( $HaveDisu = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> !SSBridge info CNSsolve> end if CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop prot NEXTCD: condition evaluated as true CNSsolve> if ( &exist_prot_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%prot_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as true CNSsolve> coor COOR> if ( &prot_convert_$counter = true ) then NEXTCD: condition evaluated as false COOR> convert=true COOR> end if COOR> @@&prot_coordinate_infile_$counter ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/template_sgr4.pdb opened. COOR>ATOM 1 N MET A 1 10.704 -8.073 1.005 1.00 32.00 COOR>ATOM 2 H MET A 1 11.302 -7.484 0.500 1.00 41.50 %READC-ERR: atom 1 MET H not found in molecular structure %READC-ERR: atom 1 MET HB3 not found in molecular structure %READC-ERR: atom 1 MET HG3 not found in molecular structure %READC-ERR: atom 2 ALA H not found in molecular structure %READC-ERR: atom 3 ALA H not found in molecular structure %READC-ERR: atom 4 SER H not found in molecular structure %READC-ERR: atom 4 SER HB3 not found in molecular structure %READC-ERR: atom 5 THR H not found in molecular structure %READC-ERR: atom 6 VAL H not found in molecular structure %READC-ERR: atom 7 HIS H not found in molecular structure %READC-ERR: atom 7 HIS HB3 not found in molecular structure %READC-ERR: atom 8 THR H not found in molecular structure %READC-ERR: atom 9 SER H not found in molecular structure %READC-ERR: atom 9 SER HB3 not found in molecular structure %READC-ERR: atom 10 PHE H not found in molecular structure %READC-ERR: atom 10 PHE HB3 not found in molecular structure %READC-ERR: atom 11 ILE H not found in molecular structure %READC-ERR: atom 11 ILE HG13 not found in molecular structure %READC-ERR: atom 12 LEU H not found in molecular structure %READC-ERR: atom 12 LEU HB3 not found in molecular structure %READC-ERR: atom 13 LYS H not found in molecular structure %READC-ERR: atom 13 LYS HB3 not found in molecular structure %READC-ERR: atom 13 LYS HG3 not found in molecular structure %READC-ERR: atom 13 LYS HD3 not found in molecular structure %READC-ERR: atom 13 LYS HE3 not found in molecular structure %READC-ERR: atom 14 VAL H not found in molecular structure %READC-ERR: atom 15 LEU H not found in molecular structure %READC-ERR: atom 15 LEU HB3 not found in molecular structure %READC-ERR: atom 16 TRP H not found in molecular structure %READC-ERR: atom 16 TRP HB3 not found in molecular structure %READC-ERR: atom 17 LEU H not found in molecular structure %READC-ERR: atom 17 LEU HB3 not found in molecular structure %READC-ERR: atom 18 ASP H not found in molecular structure %READC-ERR: atom 18 ASP HB3 not found in molecular structure %READC-ERR: atom 19 GLN H not found in molecular structure %READC-ERR: atom 19 GLN HB3 not found in molecular structure %READC-ERR: atom 19 GLN HG3 not found in molecular structure %READC-ERR: atom 20 ASN H not found in molecular structure %READC-ERR: atom 20 ASN HB3 not found in molecular structure %READC-ERR: atom 21 VAL H not found in molecular structure %READC-ERR: atom 22 ALA H not found in molecular structure %READC-ERR: atom 23 ILE H not found in molecular structure %READC-ERR: atom 23 ILE HG13 not found in molecular structure %READC-ERR: atom 24 ALA H not found in molecular structure %READC-ERR: atom 25 VAL H not found in molecular structure %READC-ERR: atom 26 ASP H not found in molecular structure %READC-ERR: atom 26 ASP HB3 not found in molecular structure %READC-ERR: atom 27 GLN H not found in molecular structure %READC-ERR: atom 27 GLN HB3 not found in molecular structure %READC-ERR: atom 27 GLN HG3 not found in molecular structure %READC-ERR: atom 28 ILE H not found in molecular structure %READC-ERR: atom 28 ILE HG13 not found in molecular structure %READC-ERR: atom 29 VAL H not found in molecular structure %READC-ERR: atom 30 GLY H not found in molecular structure %READC-ERR: atom 30 GLY HA3 not found in molecular structure %READC-ERR: atom 31 LYS H not found in molecular structure %READC-ERR: atom 31 LYS HB3 not found in molecular structure %READC-ERR: atom 31 LYS HG3 not found in molecular structure %READC-ERR: atom 31 LYS HD3 not found in molecular structure %READC-ERR: atom 31 LYS HE3 not found in molecular structure %READC-ERR: atom 32 GLY H not found in molecular structure %READC-ERR: atom 32 GLY HA3 not found in molecular structure %READC-ERR: atom 33 THR H not found in molecular structure %READC-ERR: atom 34 SER H not found in molecular structure %READC-ERR: atom 34 SER HB3 not found in molecular structure %READC-ERR: atom 35 PRO HB3 not found in molecular structure %READC-ERR: atom 35 PRO HG3 not found in molecular structure %READC-ERR: atom 35 PRO HD3 not found in molecular structure %READC-ERR: atom 36 LEU H not found in molecular structure %READC-ERR: atom 36 LEU HB3 not found in molecular structure %READC-ERR: atom 37 THR H not found in molecular structure %READC-ERR: atom 38 SER H not found in molecular structure %READC-ERR: atom 38 SER HB3 not found in molecular structure %READC-ERR: atom 39 TYR H not found in molecular structure %READC-ERR: atom 39 TYR HB3 not found in molecular structure %READC-ERR: atom 40 PHE H not found in molecular structure %READC-ERR: atom 40 PHE HB3 not found in molecular structure %READC-ERR: atom 41 PHE H not found in molecular structure %READC-ERR: atom 41 PHE HB3 not found in molecular structure %READC-ERR: atom 42 TRP H not found in molecular structure %READC-ERR: atom 42 TRP HB3 not found in molecular structure %READC-ERR: atom 43 PRO HB3 not found in molecular structure %READC-ERR: atom 43 PRO HG3 not found in molecular structure %READC-ERR: atom 43 PRO HD3 not found in molecular structure %READC-ERR: atom 44 ARG H not found in molecular structure %READC-ERR: atom 44 ARG HB3 not found in molecular structure %READC-ERR: atom 44 ARG HG3 not found in molecular structure %READC-ERR: atom 44 ARG HD3 not found in molecular structure %READC-ERR: atom 45 ALA H not found in molecular structure %READC-ERR: atom 46 ASP H not found in molecular structure %READC-ERR: atom 46 ASP HB3 not found in molecular structure %READC-ERR: atom 47 ALA H not found in molecular structure %READC-ERR: atom 48 TRP H not found in molecular structure %READC-ERR: atom 48 TRP HB3 not found in molecular structure %READC-ERR: atom 49 GLN H not found in molecular structure %READC-ERR: atom 49 GLN HB3 not found in molecular structure %READC-ERR: atom 49 GLN HG3 not found in molecular structure %READC-ERR: atom 50 GLN H not found in molecular structure %READC-ERR: atom 50 GLN HB3 not found in molecular structure %READC-ERR: atom 50 GLN HG3 not found in molecular structure %READC-ERR: atom 51 LEU H not found in molecular structure %READC-ERR: atom 51 LEU HB3 not found in molecular structure %READC-ERR: atom 52 LYS H not found in molecular structure %READC-ERR: atom 52 LYS HB3 not found in molecular structure %READC-ERR: atom 52 LYS HG3 not found in molecular structure %READC-ERR: atom 52 LYS HD3 not found in molecular structure %READC-ERR: atom 52 LYS HE3 not found in molecular structure %READC-ERR: atom 53 ASP H not found in molecular structure %READC-ERR: atom 53 ASP HB3 not found in molecular structure %READC-ERR: atom 54 GLU H not found in molecular structure %READC-ERR: atom 54 GLU HB3 not found in molecular structure %READC-ERR: atom 54 GLU HG3 not found in molecular structure %READC-ERR: atom 55 LEU H not found in molecular structure %READC-ERR: atom 55 LEU HB3 not found in molecular structure %READC-ERR: atom 56 GLU H not found in molecular structure %READC-ERR: atom 56 GLU HB3 not found in molecular structure %READC-ERR: atom 56 GLU HG3 not found in molecular structure %READC-ERR: atom 57 ALA H not found in molecular structure %READC-ERR: atom 58 LYS H not found in molecular structure %READC-ERR: atom 58 LYS HB3 not found in molecular structure %READC-ERR: atom 58 LYS HG3 not found in molecular structure %READC-ERR: atom 58 LYS HD3 not found in molecular structure %READC-ERR: atom 58 LYS HE3 not found in molecular structure %READC-ERR: atom 59 HIS H not found in molecular structure %READC-ERR: atom 59 HIS HB3 not found in molecular structure %READC-ERR: atom 60 TRP H not found in molecular structure %READC-ERR: atom 60 TRP HB3 not found in molecular structure %READC-ERR: atom 61 ILE H not found in molecular structure %READC-ERR: atom 61 ILE HG13 not found in molecular structure %READC-ERR: atom 62 ALA H not found in molecular structure %READC-ERR: atom 63 GLU H not found in molecular structure %READC-ERR: atom 63 GLU HB3 not found in molecular structure %READC-ERR: atom 63 GLU HG3 not found in molecular structure %READC-ERR: atom 64 ALA H not found in molecular structure %READC-ERR: atom 65 ASP H not found in molecular structure %READC-ERR: atom 65 ASP HB3 not found in molecular structure %READC-ERR: atom 66 ARG H not found in molecular structure %READC-ERR: atom 66 ARG HB3 not found in molecular structure %READC-ERR: atom 66 ARG HG3 not found in molecular structure %READC-ERR: atom 66 ARG HD3 not found in molecular structure %READC-ERR: atom 67 ILE H not found in molecular structure %READC-ERR: atom 67 ILE HG13 not found in molecular structure %READC-ERR: atom 68 ASN H not found in molecular structure %READC-ERR: atom 68 ASN HB3 not found in molecular structure %READC-ERR: atom 69 VAL H not found in molecular structure %READC-ERR: atom 70 LEU H not found in molecular structure %READC-ERR: atom 70 LEU HB3 not found in molecular structure %READC-ERR: atom 71 ASN H not found in molecular structure %READC-ERR: atom 71 ASN HB3 not found in molecular structure %READC-ERR: atom 72 GLN H not found in molecular structure %READC-ERR: atom 72 GLN HB3 not found in molecular structure %READC-ERR: atom 72 GLN HG3 not found in molecular structure %READC-ERR: atom 73 ALA H not found in molecular structure %READC-ERR: atom 74 THR H not found in molecular structure %READC-ERR: atom 75 GLU H not found in molecular structure %READC-ERR: atom 75 GLU HB3 not found in molecular structure %READC-ERR: atom 75 GLU HG3 not found in molecular structure %READC-ERR: atom 76 VAL H not found in molecular structure %READC-ERR: atom 77 ILE H not found in molecular structure %READC-ERR: atom 77 ILE HG13 not found in molecular structure %READC-ERR: atom 78 ASN H not found in molecular structure %READC-ERR: atom 78 ASN HB3 not found in molecular structure %READC-ERR: atom 79 PHE H not found in molecular structure %READC-ERR: atom 79 PHE HB3 not found in molecular structure %READC-ERR: atom 80 TRP H not found in molecular structure %READC-ERR: atom 80 TRP HB3 not found in molecular structure %READC-ERR: atom 81 GLN H not found in molecular structure %READC-ERR: atom 81 GLN HB3 not found in molecular structure %READC-ERR: atom 81 GLN HG3 not found in molecular structure %READC-ERR: atom 82 ASP H not found in molecular structure %READC-ERR: atom 82 ASP HB3 not found in molecular structure %READC-ERR: atom 83 LEU H not found in molecular structure %READC-ERR: atom 83 LEU HB3 not found in molecular structure %READC-ERR: atom 84 LYS H not found in molecular structure %READC-ERR: atom 84 LYS HB3 not found in molecular structure %READC-ERR: atom 84 LYS HG3 not found in molecular structure %READC-ERR: atom 84 LYS HD3 not found in molecular structure %READC-ERR: atom 84 LYS HE3 not found in molecular structure %READC-ERR: atom 85 ASN H not found in molecular structure %READC-ERR: atom 85 ASN HB3 not found in molecular structure %READC-ERR: atom 86 GLN H not found in molecular structure %READC-ERR: atom 86 GLN HB3 not found in molecular structure %READC-ERR: atom 86 GLN HG3 not found in molecular structure %READC-ERR: atom 87 ASN H not found in molecular structure %READC-ERR: atom 87 ASN HB3 not found in molecular structure %READC-ERR: atom 88 LYS H not found in molecular structure %READC-ERR: atom 88 LYS HB3 not found in molecular structure %READC-ERR: atom 88 LYS HG3 not found in molecular structure %READC-ERR: atom 88 LYS HD3 not found in molecular structure %READC-ERR: atom 88 LYS HE3 not found in molecular structure %READC-ERR: atom 89 GLN H not found in molecular structure %READC-ERR: atom 89 GLN HB3 not found in molecular structure %READC-ERR: atom 89 GLN HG3 not found in molecular structure %READC-ERR: atom 90 ILE H not found in molecular structure %READC-ERR: atom 90 ILE HG13 not found in molecular structure %READC-ERR: atom 91 SER H not found in molecular structure %READC-ERR: atom 91 SER HB3 not found in molecular structure %READC-ERR: atom 92 MET H not found in molecular structure %READC-ERR: atom 92 MET HB3 not found in molecular structure %READC-ERR: atom 92 MET HG3 not found in molecular structure %READC-ERR: atom 93 ALA H not found in molecular structure %READC-ERR: atom 94 GLU H not found in molecular structure %READC-ERR: atom 94 GLU HB3 not found in molecular structure %READC-ERR: atom 94 GLU HG3 not found in molecular structure %READC-ERR: atom 95 ALA H not found in molecular structure %READC-ERR: atom 96 GLN H not found in molecular structure %READC-ERR: atom 96 GLN HB3 not found in molecular structure %READC-ERR: atom 96 GLN HG3 not found in molecular structure %READC-ERR: atom 97 GLY H not found in molecular structure %READC-ERR: atom 97 GLY HA3 not found in molecular structure %READC-ERR: atom 98 LYS H not found in molecular structure %READC-ERR: atom 98 LYS HB3 not found in molecular structure %READC-ERR: atom 98 LYS HG3 not found in molecular structure %READC-ERR: atom 98 LYS HD3 not found in molecular structure %READC-ERR: atom 98 LYS HE3 not found in molecular structure %READC-ERR: atom 99 PHE H not found in molecular structure %READC-ERR: atom 99 PHE HB3 not found in molecular structure %READC-ERR: atom 100 PRO HB3 not found in molecular structure %READC-ERR: atom 100 PRO HG3 not found in molecular structure %READC-ERR: atom 100 PRO HD3 not found in molecular structure %READC-ERR: atom 101 GLU H not found in molecular structure %READC-ERR: atom 101 GLU HB3 not found in molecular structure %READC-ERR: atom 101 GLU HG3 not found in molecular structure %READC-ERR: atom 102 VAL H not found in molecular structure %READC-ERR: atom 103 VAL H not found in molecular structure %READC-ERR: atom 104 PHE H not found in molecular structure %READC-ERR: atom 104 PHE HB3 not found in molecular structure %READC-ERR: atom 105 SER H not found in molecular structure %READC-ERR: atom 105 SER HB3 not found in molecular structure %READC-ERR: atom 106 GLY H not found in molecular structure %READC-ERR: atom 106 GLY HA3 not found in molecular structure %READC-ERR: atom 107 SER H not found in molecular structure %READC-ERR: atom 107 SER HB3 not found in molecular structure %READC-ERR: atom 108 ASN H not found in molecular structure %READC-ERR: atom 108 ASN HB3 not found in molecular structure %READC-ERR: atom 109 LEU H not found in molecular structure %READC-ERR: atom 109 LEU HB3 not found in molecular structure %READC-ERR: atom 110 GLU H not found in molecular structure %READC-ERR: atom 110 GLU HB3 not found in molecular structure %READC-ERR: atom 110 GLU HG3 not found in molecular structure %READC-ERR: atom 111 HIS H not found in molecular structure %READC-ERR: atom 111 HIS HB3 not found in molecular structure %READC-ERR: atom 112 HIS H not found in molecular structure %READC-ERR: atom 112 HIS HB3 not found in molecular structure %READC-ERR: atom 113 HIS H not found in molecular structure %READC-ERR: atom 113 HIS HB3 not found in molecular structure %READC-ERR: atom 114 HIS H not found in molecular structure %READC-ERR: atom 114 HIS HB3 not found in molecular structure %READC-ERR: atom 115 HIS H not found in molecular structure %READC-ERR: atom 115 HIS HB3 not found in molecular structure %READC-ERR: atom 116 HIS H not found in molecular structure %READC-ERR: atom 116 HIS HB3 not found in molecular structure %READC-ERR: atom 116 HIS O not found in molecular structure CNSsolve> set echo=off end SELRPN: 2 atoms have been selected out of 1857 SHOW: sum over selected elements = 2.000000 NEXTCD: condition evaluated as false CNSsolve> if ( &prot_rename_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> do (segid=capitalize(&prot_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop prot CNSsolve> while ( $done = false ) loop prot NEXTCD: condition evaluated as true CNSsolve> if ( &exist_prot_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%prot_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &prot_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&prot_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &prot_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&prot_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop prot CNSsolve> while ( $done = false ) loop prot NEXTCD: condition evaluated as false CNSsolve> if ( &exist_prot_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%prot_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &prot_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&prot_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &prot_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&prot_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop prot CNSsolve> CNSsolve> if ( $log_level = verbose ) then NEXTCD: condition evaluated as false CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end ( MET 1 C ) ( MET 1 C ) 1 ( MET 1 C ) MET SHOW: sum over selected elements = 1.000000 ( ALA 2 N ) 20.000 ( ALA 2 N ) ( ALA 2 N ) 2 ( ALA 2 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 2 C ) ( ALA 2 C ) 2 ( ALA 2 C ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 3 N ) 30.000 ( ALA 3 N ) ( ALA 3 N ) 3 ( ALA 3 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 3 C ) ( ALA 3 C ) 3 ( ALA 3 C ) ALA SHOW: sum over selected elements = 1.000000 ( SER 4 N ) 40.000 ( SER 4 N ) ( SER 4 N ) 4 ( SER 4 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 4 C ) ( SER 4 C ) 4 ( SER 4 C ) SER SHOW: sum over selected elements = 1.000000 ( THR 5 N ) 51.000 ( THR 5 N ) ( THR 5 N ) 5 ( THR 5 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 5 C ) ( THR 5 C ) 5 ( THR 5 C ) THR SHOW: sum over selected elements = 1.000000 ( VAL 6 N ) 65.000 ( VAL 6 N ) ( VAL 6 N ) 6 ( VAL 6 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 6 C ) ( VAL 6 C ) 6 ( VAL 6 C ) VAL SHOW: sum over selected elements = 1.000000 ( HIS 7 N ) 81.000 ( HIS 7 N ) ( HIS 7 N ) 7 ( HIS 7 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 7 C ) ( HIS 7 C ) 7 ( HIS 7 C ) HIS SHOW: sum over selected elements = 1.000000 ( THR 8 N ) 99.000 ( THR 8 N ) ( THR 8 N ) 8 ( THR 8 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 8 C ) ( THR 8 C ) 8 ( THR 8 C ) THR SHOW: sum over selected elements = 1.000000 ( SER 9 N ) 113.00 ( SER 9 N ) ( SER 9 N ) 9 ( SER 9 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 9 C ) ( SER 9 C ) 9 ( SER 9 C ) SER SHOW: sum over selected elements = 1.000000 ( PHE 10 N ) 124.00 ( PHE 10 N ) ( PHE 10 N ) 10 ( PHE 10 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 10 C ) ( PHE 10 C ) 10 ( PHE 10 C ) PHE SHOW: sum over selected elements = 1.000000 ( ILE 11 N ) 144.00 ( ILE 11 N ) ( ILE 11 N ) 11 ( ILE 11 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 11 C ) ( ILE 11 C ) 11 ( ILE 11 C ) ILE SHOW: sum over selected elements = 1.000000 ( LEU 12 N ) 163.00 ( LEU 12 N ) ( LEU 12 N ) 12 ( LEU 12 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 12 C ) ( LEU 12 C ) 12 ( LEU 12 C ) LEU SHOW: sum over selected elements = 1.000000 ( LYS 13 N ) 182.00 ( LYS 13 N ) ( LYS 13 N ) 13 ( LYS 13 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 13 C ) ( LYS 13 C ) 13 ( LYS 13 C ) LYS SHOW: sum over selected elements = 1.000000 ( VAL 14 N ) 204.00 ( VAL 14 N ) ( VAL 14 N ) 14 ( VAL 14 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 14 C ) ( VAL 14 C ) 14 ( VAL 14 C ) VAL SHOW: sum over selected elements = 1.000000 ( LEU 15 N ) 220.00 ( LEU 15 N ) ( LEU 15 N ) 15 ( LEU 15 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 15 C ) ( LEU 15 C ) 15 ( LEU 15 C ) LEU SHOW: sum over selected elements = 1.000000 ( TRP 16 N ) 239.00 ( TRP 16 N ) ( TRP 16 N ) 16 ( TRP 16 N ) TRP SHOW: sum over selected elements = 1.000000 ( TRP 16 C ) ( TRP 16 C ) 16 ( TRP 16 C ) TRP SHOW: sum over selected elements = 1.000000 ( LEU 17 N ) 263.00 ( LEU 17 N ) ( LEU 17 N ) 17 ( LEU 17 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 17 C ) ( LEU 17 C ) 17 ( LEU 17 C ) LEU SHOW: sum over selected elements = 1.000000 ( ASP 18 N ) 282.00 ( ASP 18 N ) ( ASP 18 N ) 18 ( ASP 18 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 18 C ) ( ASP 18 C ) 18 ( ASP 18 C ) ASP SHOW: sum over selected elements = 1.000000 ( GLN 19 N ) 294.00 ( GLN 19 N ) ( GLN 19 N ) 19 ( GLN 19 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 19 C ) ( GLN 19 C ) 19 ( GLN 19 C ) GLN SHOW: sum over selected elements = 1.000000 ( ASN 20 N ) 311.00 ( ASN 20 N ) ( ASN 20 N ) 20 ( ASN 20 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 20 C ) ( ASN 20 C ) 20 ( ASN 20 C ) ASN SHOW: sum over selected elements = 1.000000 ( VAL 21 N ) 325.00 ( VAL 21 N ) ( VAL 21 N ) 21 ( VAL 21 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 21 C ) ( VAL 21 C ) 21 ( VAL 21 C ) VAL SHOW: sum over selected elements = 1.000000 ( ALA 22 N ) 341.00 ( ALA 22 N ) ( ALA 22 N ) 22 ( ALA 22 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 22 C ) ( ALA 22 C ) 22 ( ALA 22 C ) ALA SHOW: sum over selected elements = 1.000000 ( ILE 23 N ) 351.00 ( ILE 23 N ) ( ILE 23 N ) 23 ( ILE 23 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 23 C ) ( ILE 23 C ) 23 ( ILE 23 C ) ILE SHOW: sum over selected elements = 1.000000 ( ALA 24 N ) 370.00 ( ALA 24 N ) ( ALA 24 N ) 24 ( ALA 24 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 24 C ) ( ALA 24 C ) 24 ( ALA 24 C ) ALA SHOW: sum over selected elements = 1.000000 ( VAL 25 N ) 380.00 ( VAL 25 N ) ( VAL 25 N ) 25 ( VAL 25 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 25 C ) ( VAL 25 C ) 25 ( VAL 25 C ) VAL SHOW: sum over selected elements = 1.000000 ( ASP 26 N ) 396.00 ( ASP 26 N ) ( ASP 26 N ) 26 ( ASP 26 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 26 C ) ( ASP 26 C ) 26 ( ASP 26 C ) ASP SHOW: sum over selected elements = 1.000000 ( GLN 27 N ) 408.00 ( GLN 27 N ) ( GLN 27 N ) 27 ( GLN 27 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 27 C ) ( GLN 27 C ) 27 ( GLN 27 C ) GLN SHOW: sum over selected elements = 1.000000 ( ILE 28 N ) 425.00 ( ILE 28 N ) ( ILE 28 N ) 28 ( ILE 28 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 28 C ) ( ILE 28 C ) 28 ( ILE 28 C ) ILE SHOW: sum over selected elements = 1.000000 ( VAL 29 N ) 444.00 ( VAL 29 N ) ( VAL 29 N ) 29 ( VAL 29 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 29 C ) ( VAL 29 C ) 29 ( VAL 29 C ) VAL SHOW: sum over selected elements = 1.000000 ( GLY 30 N ) 460.00 ( GLY 30 N ) ( GLY 30 N ) 30 ( GLY 30 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 30 C ) ( GLY 30 C ) 30 ( GLY 30 C ) GLY SHOW: sum over selected elements = 1.000000 ( LYS 31 N ) 467.00 ( LYS 31 N ) ( LYS 31 N ) 31 ( LYS 31 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 31 C ) ( LYS 31 C ) 31 ( LYS 31 C ) LYS SHOW: sum over selected elements = 1.000000 ( GLY 32 N ) 489.00 ( GLY 32 N ) ( GLY 32 N ) 32 ( GLY 32 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 32 C ) ( GLY 32 C ) 32 ( GLY 32 C ) GLY SHOW: sum over selected elements = 1.000000 ( THR 33 N ) 496.00 ( THR 33 N ) ( THR 33 N ) 33 ( THR 33 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 33 C ) ( THR 33 C ) 33 ( THR 33 C ) THR SHOW: sum over selected elements = 1.000000 ( SER 34 N ) 510.00 ( SER 34 N ) ( SER 34 N ) 34 ( SER 34 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 34 C ) ( SER 34 C ) 34 ( SER 34 C ) SER SHOW: sum over selected elements = 1.000000 ( PRO 35 N ) 521.00 ( PRO 35 N ) ( PRO 35 N ) 35 ( PRO 35 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 35 C ) ( PRO 35 C ) 35 ( PRO 35 C ) PRO SHOW: sum over selected elements = 1.000000 ( LEU 36 N ) 535.00 ( LEU 36 N ) ( LEU 36 N ) 36 ( LEU 36 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 36 C ) ( LEU 36 C ) 36 ( LEU 36 C ) LEU SHOW: sum over selected elements = 1.000000 ( THR 37 N ) 554.00 ( THR 37 N ) ( THR 37 N ) 37 ( THR 37 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 37 C ) ( THR 37 C ) 37 ( THR 37 C ) THR SHOW: sum over selected elements = 1.000000 ( SER 38 N ) 568.00 ( SER 38 N ) ( SER 38 N ) 38 ( SER 38 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 38 C ) ( SER 38 C ) 38 ( SER 38 C ) SER SHOW: sum over selected elements = 1.000000 ( TYR 39 N ) 579.00 ( TYR 39 N ) ( TYR 39 N ) 39 ( TYR 39 N ) TYR SHOW: sum over selected elements = 1.000000 ( TYR 39 C ) ( TYR 39 C ) 39 ( TYR 39 C ) TYR SHOW: sum over selected elements = 1.000000 ( PHE 40 N ) 600.00 ( PHE 40 N ) ( PHE 40 N ) 40 ( PHE 40 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 40 C ) ( PHE 40 C ) 40 ( PHE 40 C ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 41 N ) 620.00 ( PHE 41 N ) ( PHE 41 N ) 41 ( PHE 41 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 41 C ) ( PHE 41 C ) 41 ( PHE 41 C ) PHE SHOW: sum over selected elements = 1.000000 ( TRP 42 N ) 640.00 ( TRP 42 N ) ( TRP 42 N ) 42 ( TRP 42 N ) TRP SHOW: sum over selected elements = 1.000000 ( TRP 42 C ) ( TRP 42 C ) 42 ( TRP 42 C ) TRP SHOW: sum over selected elements = 1.000000 ( PRO 43 N ) 664.00 ( PRO 43 N ) ( PRO 43 N ) 43 ( PRO 43 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 43 C ) ( PRO 43 C ) 43 ( PRO 43 C ) PRO SHOW: sum over selected elements = 1.000000 ( ARG 44 N ) 678.00 ( ARG 44 N ) ( ARG 44 N ) 44 ( ARG 44 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 44 C ) ( ARG 44 C ) 44 ( ARG 44 C ) ARG SHOW: sum over selected elements = 1.000000 ( ALA 45 N ) 702.00 ( ALA 45 N ) ( ALA 45 N ) 45 ( ALA 45 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 45 C ) ( ALA 45 C ) 45 ( ALA 45 C ) ALA SHOW: sum over selected elements = 1.000000 ( ASP 46 N ) 712.00 ( ASP 46 N ) ( ASP 46 N ) 46 ( ASP 46 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 46 C ) ( ASP 46 C ) 46 ( ASP 46 C ) ASP SHOW: sum over selected elements = 1.000000 ( ALA 47 N ) 724.00 ( ALA 47 N ) ( ALA 47 N ) 47 ( ALA 47 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 47 C ) ( ALA 47 C ) 47 ( ALA 47 C ) ALA SHOW: sum over selected elements = 1.000000 ( TRP 48 N ) 734.00 ( TRP 48 N ) ( TRP 48 N ) 48 ( TRP 48 N ) TRP SHOW: sum over selected elements = 1.000000 ( TRP 48 C ) ( TRP 48 C ) 48 ( TRP 48 C ) TRP SHOW: sum over selected elements = 1.000000 ( GLN 49 N ) 758.00 ( GLN 49 N ) ( GLN 49 N ) 49 ( GLN 49 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 49 C ) ( GLN 49 C ) 49 ( GLN 49 C ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 50 N ) 775.00 ( GLN 50 N ) ( GLN 50 N ) 50 ( GLN 50 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 50 C ) ( GLN 50 C ) 50 ( GLN 50 C ) GLN SHOW: sum over selected elements = 1.000000 ( LEU 51 N ) 792.00 ( LEU 51 N ) ( LEU 51 N ) 51 ( LEU 51 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 51 C ) ( LEU 51 C ) 51 ( LEU 51 C ) LEU SHOW: sum over selected elements = 1.000000 ( LYS 52 N ) 811.00 ( LYS 52 N ) ( LYS 52 N ) 52 ( LYS 52 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 52 C ) ( LYS 52 C ) 52 ( LYS 52 C ) LYS SHOW: sum over selected elements = 1.000000 ( ASP 53 N ) 833.00 ( ASP 53 N ) ( ASP 53 N ) 53 ( ASP 53 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 53 C ) ( ASP 53 C ) 53 ( ASP 53 C ) ASP SHOW: sum over selected elements = 1.000000 ( GLU 54 N ) 845.00 ( GLU 54 N ) ( GLU 54 N ) 54 ( GLU 54 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 54 C ) ( GLU 54 C ) 54 ( GLU 54 C ) GLU SHOW: sum over selected elements = 1.000000 ( LEU 55 N ) 860.00 ( LEU 55 N ) ( LEU 55 N ) 55 ( LEU 55 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 55 C ) ( LEU 55 C ) 55 ( LEU 55 C ) LEU SHOW: sum over selected elements = 1.000000 ( GLU 56 N ) 879.00 ( GLU 56 N ) ( GLU 56 N ) 56 ( GLU 56 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 56 C ) ( GLU 56 C ) 56 ( GLU 56 C ) GLU SHOW: sum over selected elements = 1.000000 ( ALA 57 N ) 894.00 ( ALA 57 N ) ( ALA 57 N ) 57 ( ALA 57 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 57 C ) ( ALA 57 C ) 57 ( ALA 57 C ) ALA SHOW: sum over selected elements = 1.000000 ( LYS 58 N ) 904.00 ( LYS 58 N ) ( LYS 58 N ) 58 ( LYS 58 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 58 C ) ( LYS 58 C ) 58 ( LYS 58 C ) LYS SHOW: sum over selected elements = 1.000000 ( HIS 59 N ) 926.00 ( HIS 59 N ) ( HIS 59 N ) 59 ( HIS 59 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 59 C ) ( HIS 59 C ) 59 ( HIS 59 C ) HIS SHOW: sum over selected elements = 1.000000 ( TRP 60 N ) 944.00 ( TRP 60 N ) ( TRP 60 N ) 60 ( TRP 60 N ) TRP SHOW: sum over selected elements = 1.000000 ( TRP 60 C ) ( TRP 60 C ) 60 ( TRP 60 C ) TRP SHOW: sum over selected elements = 1.000000 ( ILE 61 N ) 968.00 ( ILE 61 N ) ( ILE 61 N ) 61 ( ILE 61 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 61 C ) ( ILE 61 C ) 61 ( ILE 61 C ) ILE SHOW: sum over selected elements = 1.000000 ( ALA 62 N ) 987.00 ( ALA 62 N ) ( ALA 62 N ) 62 ( ALA 62 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 62 C ) ( ALA 62 C ) 62 ( ALA 62 C ) ALA SHOW: sum over selected elements = 1.000000 ( GLU 63 N ) 997.00 ( GLU 63 N ) ( GLU 63 N ) 63 ( GLU 63 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 63 C ) ( GLU 63 C ) 63 ( GLU 63 C ) GLU SHOW: sum over selected elements = 1.000000 ( ALA 64 N ) 1012.0 ( ALA 64 N ) ( ALA 64 N ) 64 ( ALA 64 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 64 C ) ( ALA 64 C ) 64 ( ALA 64 C ) ALA SHOW: sum over selected elements = 1.000000 ( ASP 65 N ) 1022.0 ( ASP 65 N ) ( ASP 65 N ) 65 ( ASP 65 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 65 C ) ( ASP 65 C ) 65 ( ASP 65 C ) ASP SHOW: sum over selected elements = 1.000000 ( ARG 66 N ) 1034.0 ( ARG 66 N ) ( ARG 66 N ) 66 ( ARG 66 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 66 C ) ( ARG 66 C ) 66 ( ARG 66 C ) ARG SHOW: sum over selected elements = 1.000000 ( ILE 67 N ) 1058.0 ( ILE 67 N ) ( ILE 67 N ) 67 ( ILE 67 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 67 C ) ( ILE 67 C ) 67 ( ILE 67 C ) ILE SHOW: sum over selected elements = 1.000000 ( ASN 68 N ) 1077.0 ( ASN 68 N ) ( ASN 68 N ) 68 ( ASN 68 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 68 C ) ( ASN 68 C ) 68 ( ASN 68 C ) ASN SHOW: sum over selected elements = 1.000000 ( VAL 69 N ) 1091.0 ( VAL 69 N ) ( VAL 69 N ) 69 ( VAL 69 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 69 C ) ( VAL 69 C ) 69 ( VAL 69 C ) VAL SHOW: sum over selected elements = 1.000000 ( LEU 70 N ) 1107.0 ( LEU 70 N ) ( LEU 70 N ) 70 ( LEU 70 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 70 C ) ( LEU 70 C ) 70 ( LEU 70 C ) LEU SHOW: sum over selected elements = 1.000000 ( ASN 71 N ) 1126.0 ( ASN 71 N ) ( ASN 71 N ) 71 ( ASN 71 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 71 C ) ( ASN 71 C ) 71 ( ASN 71 C ) ASN SHOW: sum over selected elements = 1.000000 ( GLN 72 N ) 1140.0 ( GLN 72 N ) ( GLN 72 N ) 72 ( GLN 72 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 72 C ) ( GLN 72 C ) 72 ( GLN 72 C ) GLN SHOW: sum over selected elements = 1.000000 ( ALA 73 N ) 1157.0 ( ALA 73 N ) ( ALA 73 N ) 73 ( ALA 73 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 73 C ) ( ALA 73 C ) 73 ( ALA 73 C ) ALA SHOW: sum over selected elements = 1.000000 ( THR 74 N ) 1167.0 ( THR 74 N ) ( THR 74 N ) 74 ( THR 74 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 74 C ) ( THR 74 C ) 74 ( THR 74 C ) THR SHOW: sum over selected elements = 1.000000 ( GLU 75 N ) 1181.0 ( GLU 75 N ) ( GLU 75 N ) 75 ( GLU 75 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 75 C ) ( GLU 75 C ) 75 ( GLU 75 C ) GLU SHOW: sum over selected elements = 1.000000 ( VAL 76 N ) 1196.0 ( VAL 76 N ) ( VAL 76 N ) 76 ( VAL 76 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 76 C ) ( VAL 76 C ) 76 ( VAL 76 C ) VAL SHOW: sum over selected elements = 1.000000 ( ILE 77 N ) 1212.0 ( ILE 77 N ) ( ILE 77 N ) 77 ( ILE 77 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 77 C ) ( ILE 77 C ) 77 ( ILE 77 C ) ILE SHOW: sum over selected elements = 1.000000 ( ASN 78 N ) 1231.0 ( ASN 78 N ) ( ASN 78 N ) 78 ( ASN 78 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 78 C ) ( ASN 78 C ) 78 ( ASN 78 C ) ASN SHOW: sum over selected elements = 1.000000 ( PHE 79 N ) 1245.0 ( PHE 79 N ) ( PHE 79 N ) 79 ( PHE 79 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 79 C ) ( PHE 79 C ) 79 ( PHE 79 C ) PHE SHOW: sum over selected elements = 1.000000 ( TRP 80 N ) 1265.0 ( TRP 80 N ) ( TRP 80 N ) 80 ( TRP 80 N ) TRP SHOW: sum over selected elements = 1.000000 ( TRP 80 C ) ( TRP 80 C ) 80 ( TRP 80 C ) TRP SHOW: sum over selected elements = 1.000000 ( GLN 81 N ) 1289.0 ( GLN 81 N ) ( GLN 81 N ) 81 ( GLN 81 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 81 C ) ( GLN 81 C ) 81 ( GLN 81 C ) GLN SHOW: sum over selected elements = 1.000000 ( ASP 82 N ) 1306.0 ( ASP 82 N ) ( ASP 82 N ) 82 ( ASP 82 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 82 C ) ( ASP 82 C ) 82 ( ASP 82 C ) ASP SHOW: sum over selected elements = 1.000000 ( LEU 83 N ) 1318.0 ( LEU 83 N ) ( LEU 83 N ) 83 ( LEU 83 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 83 C ) ( LEU 83 C ) 83 ( LEU 83 C ) LEU SHOW: sum over selected elements = 1.000000 ( LYS 84 N ) 1337.0 ( LYS 84 N ) ( LYS 84 N ) 84 ( LYS 84 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 84 C ) ( LYS 84 C ) 84 ( LYS 84 C ) LYS SHOW: sum over selected elements = 1.000000 ( ASN 85 N ) 1359.0 ( ASN 85 N ) ( ASN 85 N ) 85 ( ASN 85 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 85 C ) ( ASN 85 C ) 85 ( ASN 85 C ) ASN SHOW: sum over selected elements = 1.000000 ( GLN 86 N ) 1373.0 ( GLN 86 N ) ( GLN 86 N ) 86 ( GLN 86 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 86 C ) ( GLN 86 C ) 86 ( GLN 86 C ) GLN SHOW: sum over selected elements = 1.000000 ( ASN 87 N ) 1390.0 ( ASN 87 N ) ( ASN 87 N ) 87 ( ASN 87 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 87 C ) ( ASN 87 C ) 87 ( ASN 87 C ) ASN SHOW: sum over selected elements = 1.000000 ( LYS 88 N ) 1404.0 ( LYS 88 N ) ( LYS 88 N ) 88 ( LYS 88 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 88 C ) ( LYS 88 C ) 88 ( LYS 88 C ) LYS SHOW: sum over selected elements = 1.000000 ( GLN 89 N ) 1426.0 ( GLN 89 N ) ( GLN 89 N ) 89 ( GLN 89 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 89 C ) ( GLN 89 C ) 89 ( GLN 89 C ) GLN SHOW: sum over selected elements = 1.000000 ( ILE 90 N ) 1443.0 ( ILE 90 N ) ( ILE 90 N ) 90 ( ILE 90 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 90 C ) ( ILE 90 C ) 90 ( ILE 90 C ) ILE SHOW: sum over selected elements = 1.000000 ( SER 91 N ) 1462.0 ( SER 91 N ) ( SER 91 N ) 91 ( SER 91 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 91 C ) ( SER 91 C ) 91 ( SER 91 C ) SER SHOW: sum over selected elements = 1.000000 ( MET 92 N ) 1473.0 ( MET 92 N ) ( MET 92 N ) 92 ( MET 92 N ) MET SHOW: sum over selected elements = 1.000000 ( MET 92 C ) ( MET 92 C ) 92 ( MET 92 C ) MET SHOW: sum over selected elements = 1.000000 ( ALA 93 N ) 1490.0 ( ALA 93 N ) ( ALA 93 N ) 93 ( ALA 93 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 93 C ) ( ALA 93 C ) 93 ( ALA 93 C ) ALA SHOW: sum over selected elements = 1.000000 ( GLU 94 N ) 1500.0 ( GLU 94 N ) ( GLU 94 N ) 94 ( GLU 94 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 94 C ) ( GLU 94 C ) 94 ( GLU 94 C ) GLU SHOW: sum over selected elements = 1.000000 ( ALA 95 N ) 1515.0 ( ALA 95 N ) ( ALA 95 N ) 95 ( ALA 95 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 95 C ) ( ALA 95 C ) 95 ( ALA 95 C ) ALA SHOW: sum over selected elements = 1.000000 ( GLN 96 N ) 1525.0 ( GLN 96 N ) ( GLN 96 N ) 96 ( GLN 96 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 96 C ) ( GLN 96 C ) 96 ( GLN 96 C ) GLN SHOW: sum over selected elements = 1.000000 ( GLY 97 N ) 1542.0 ( GLY 97 N ) ( GLY 97 N ) 97 ( GLY 97 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 97 C ) ( GLY 97 C ) 97 ( GLY 97 C ) GLY SHOW: sum over selected elements = 1.000000 ( LYS 98 N ) 1549.0 ( LYS 98 N ) ( LYS 98 N ) 98 ( LYS 98 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 98 C ) ( LYS 98 C ) 98 ( LYS 98 C ) LYS SHOW: sum over selected elements = 1.000000 ( PHE 99 N ) 1571.0 ( PHE 99 N ) ( PHE 99 N ) 99 ( PHE 99 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 99 C ) ( PHE 99 C ) 99 ( PHE 99 C ) PHE SHOW: sum over selected elements = 1.000000 ( PRO 100 N ) 1591.0 ( PRO 100 N ) ( PRO 100 N ) 100 ( PRO 100 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 100 C ) ( PRO 100 C ) 100 ( PRO 100 C ) PRO SHOW: sum over selected elements = 1.000000 ( GLU 101 N ) 1605.0 ( GLU 101 N ) ( GLU 101 N ) 101 ( GLU 101 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 101 C ) ( GLU 101 C ) 101 ( GLU 101 C ) GLU SHOW: sum over selected elements = 1.000000 ( VAL 102 N ) 1620.0 ( VAL 102 N ) ( VAL 102 N ) 102 ( VAL 102 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 102 C ) ( VAL 102 C ) 102 ( VAL 102 C ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 103 N ) 1636.0 ( VAL 103 N ) ( VAL 103 N ) 103 ( VAL 103 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 103 C ) ( VAL 103 C ) 103 ( VAL 103 C ) VAL SHOW: sum over selected elements = 1.000000 ( PHE 104 N ) 1652.0 ( PHE 104 N ) ( PHE 104 N ) 104 ( PHE 104 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 104 C ) ( PHE 104 C ) 104 ( PHE 104 C ) PHE SHOW: sum over selected elements = 1.000000 ( SER 105 N ) 1672.0 ( SER 105 N ) ( SER 105 N ) 105 ( SER 105 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 105 C ) ( SER 105 C ) 105 ( SER 105 C ) SER SHOW: sum over selected elements = 1.000000 ( GLY 106 N ) 1683.0 ( GLY 106 N ) ( GLY 106 N ) 106 ( GLY 106 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 106 C ) ( GLY 106 C ) 106 ( GLY 106 C ) GLY SHOW: sum over selected elements = 1.000000 ( SER 107 N ) 1690.0 ( SER 107 N ) ( SER 107 N ) 107 ( SER 107 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 107 C ) ( SER 107 C ) 107 ( SER 107 C ) SER SHOW: sum over selected elements = 1.000000 ( ASN 108 N ) 1701.0 ( ASN 108 N ) ( ASN 108 N ) 108 ( ASN 108 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 108 C ) ( ASN 108 C ) 108 ( ASN 108 C ) ASN SHOW: sum over selected elements = 1.000000 ( LEU 109 N ) 1715.0 ( LEU 109 N ) ( LEU 109 N ) 109 ( LEU 109 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 109 C ) ( LEU 109 C ) 109 ( LEU 109 C ) LEU SHOW: sum over selected elements = 1.000000 ( GLU 110 N ) 1734.0 ( GLU 110 N ) ( GLU 110 N ) 110 ( GLU 110 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 110 C ) ( GLU 110 C ) 110 ( GLU 110 C ) GLU SHOW: sum over selected elements = 1.000000 ( HIS 111 N ) 1749.0 ( HIS 111 N ) ( HIS 111 N ) 111 ( HIS 111 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 111 C ) ( HIS 111 C ) 111 ( HIS 111 C ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 112 N ) 1767.0 ( HIS 112 N ) ( HIS 112 N ) 112 ( HIS 112 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 112 C ) ( HIS 112 C ) 112 ( HIS 112 C ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 113 N ) 1785.0 ( HIS 113 N ) ( HIS 113 N ) 113 ( HIS 113 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 113 C ) ( HIS 113 C ) 113 ( HIS 113 C ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 114 N ) 1803.0 ( HIS 114 N ) ( HIS 114 N ) 114 ( HIS 114 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 114 C ) ( HIS 114 C ) 114 ( HIS 114 C ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 115 N ) 1821.0 ( HIS 115 N ) ( HIS 115 N ) 115 ( HIS 115 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 115 C ) ( HIS 115 C ) 115 ( HIS 115 C ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 116 N ) 1839.0 ( HIS 116 N ) ( HIS 116 N ) 116 ( HIS 116 N ) HIS SHOW: sum over selected elements = 1.000000 CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1857 atoms have been selected out of 1857 CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop nucl NEXTCD: condition evaluated as true CNSsolve> if ( &exist_nucl_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%nucl_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &nucl_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> if ( &nucl_separate_$counter = true ) then CNSsolve> separate=true CNSsolve> end if CNSsolve> @@&nucl_link_infile CNSsolve> coordinates @@&nucl_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &nucl_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop nucl CNSsolve> while ( $done = false ) loop nucl NEXTCD: condition evaluated as true CNSsolve> if ( &exist_nucl_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%nucl_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &nucl_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> if ( &nucl_separate_$counter = true ) then CNSsolve> separate=true CNSsolve> end if CNSsolve> @@&nucl_link_infile CNSsolve> coordinates @@&nucl_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &nucl_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop nucl CNSsolve> while ( $done = false ) loop nucl NEXTCD: condition evaluated as false CNSsolve> if ( &exist_nucl_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%nucl_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &nucl_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> if ( &nucl_separate_$counter = true ) then CNSsolve> separate=true CNSsolve> end if CNSsolve> @@&nucl_link_infile CNSsolve> coordinates @@&nucl_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &nucl_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop nucl CNSsolve> CNSsolve> {* any special nucleic acid patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop nucl NEXTCD: condition evaluated as true CNSsolve> if ( &exist_nucl_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%nucl_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> coor CNSsolve> if ( &nucl_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&nucl_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &nucl_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&nucl_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop nucl CNSsolve> while ( $done = false ) loop nucl NEXTCD: condition evaluated as true CNSsolve> if ( &exist_nucl_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%nucl_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &nucl_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&nucl_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &nucl_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&nucl_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop nucl CNSsolve> while ( $done = false ) loop nucl NEXTCD: condition evaluated as false CNSsolve> if ( &exist_nucl_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%nucl_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &nucl_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&nucl_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &nucl_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&nucl_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop nucl CNSsolve> CNSsolve> {- patching of RNA to DNA -} CNSsolve> evaluate ($counter=0) EVALUATE: symbol $COUNTER set to 0.00000 (real) CNSsolve> for $id in id ( tag and (&dna_sele) ) loop dna SELRPN: 0 atoms have been selected out of 1857 CNSsolve> evaluate ($counter=$counter+1) CNSsolve> show (segid) (id $id) CNSsolve> evaluate ($dna.segid.$counter=$result) CNSsolve> show (resid) (id $id) CNSsolve> evaluate ($dna.resid.$counter=$result) CNSsolve> end loop dna CNSsolve> evaluate ($dna.num=$counter) EVALUATE: symbol $DNA.NUM set to 0.00000 (real) CNSsolve> CNSsolve> evaluate ($counter=0) EVALUATE: symbol $COUNTER set to 0.00000 (real) CNSsolve> while ($counter < $dna.num) loop dnap NEXTCD: condition evaluated as false CNSsolve> evaluate ($counter=$counter+1) CNSsolve> patch deox reference=nil=(segid $dna.segid.$counter and CNSsolve> resid $dna.resid.$counter) end CNSsolve> end loop dnap CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1857 atoms have been selected out of 1857 CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop water NEXTCD: condition evaluated as true CNSsolve> if ( &exist_water_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%water_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &water_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&water_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &water_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop water CNSsolve> while ( $done = false ) loop water NEXTCD: condition evaluated as true CNSsolve> if ( &exist_water_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%water_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &water_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&water_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &water_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop water CNSsolve> while ( $done = false ) loop water NEXTCD: condition evaluated as false CNSsolve> if ( &exist_water_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%water_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &water_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&water_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &water_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop water CNSsolve> CNSsolve> {* any special water patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop water NEXTCD: condition evaluated as true CNSsolve> if ( &exist_water_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%water_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> coor CNSsolve> if ( &water_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&water_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &water_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&water_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop water CNSsolve> while ( $done = false ) loop water NEXTCD: condition evaluated as true CNSsolve> if ( &exist_water_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%water_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &water_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&water_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &water_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&water_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop water CNSsolve> while ( $done = false ) loop water NEXTCD: condition evaluated as false CNSsolve> if ( &exist_water_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%water_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &water_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&water_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &water_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&water_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop water CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1857 atoms have been selected out of 1857 CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop carbo NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%carbo_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &carbo_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&carbo_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &carbo_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop carbo CNSsolve> while ( $done = false ) loop carbo NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%carbo_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &carbo_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&carbo_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &carbo_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop carbo CNSsolve> while ( $done = false ) loop carbo NEXTCD: condition evaluated as false CNSsolve> if ( &exist_carbo_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%carbo_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &carbo_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&carbo_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &carbo_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop carbo CNSsolve> CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop carbo NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%carbo_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> coor CNSsolve> if ( &carbo_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&carbo_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &carbo_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&carbo_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop carbo CNSsolve> while ( $done = false ) loop carbo NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%carbo_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &carbo_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&carbo_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &carbo_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&carbo_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop carbo CNSsolve> while ( $done = false ) loop carbo NEXTCD: condition evaluated as false CNSsolve> if ( &exist_carbo_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%carbo_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &carbo_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&carbo_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &carbo_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&carbo_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop carbo CNSsolve> CNSsolve> evaluate ($carc=1) EVALUATE: symbol $CARC set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop cabr NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_use_$carc = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &carbo_use_$carc = true ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($segidtmp1=capitalize(&carbo_i_segid_$carc)) CNSsolve> evaluate ($segidtmp2=capitalize(&carbo_j_segid_$carc)) CNSsolve> patch &carbo_patch_$carc CNSsolve> reference=-=(segid $QUOTE%segidtmp1 and CNSsolve> resid &carbo_i_resid_$carc) CNSsolve> reference=+=(segid $QUOTE%segidtmp2 and CNSsolve> resid &carbo_j_resid_$carc) CNSsolve> end CNSsolve> end if CNSsolve> evaluate ($carc=$carc+1) EVALUATE: symbol $CARC set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> while ( $done = false ) loop cabr NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_use_$carc = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &carbo_use_$carc = true ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($segidtmp1=capitalize(&carbo_i_segid_$carc)) CNSsolve> evaluate ($segidtmp2=capitalize(&carbo_j_segid_$carc)) CNSsolve> patch &carbo_patch_$carc CNSsolve> reference=-=(segid $QUOTE%segidtmp1 and CNSsolve> resid &carbo_i_resid_$carc) CNSsolve> reference=+=(segid $QUOTE%segidtmp2 and CNSsolve> resid &carbo_j_resid_$carc) CNSsolve> end CNSsolve> end if CNSsolve> evaluate ($carc=$carc+1) EVALUATE: symbol $CARC set to 3.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> while ( $done = false ) loop cabr NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_use_$carc = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &carbo_use_$carc = true ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($segidtmp1=capitalize(&carbo_i_segid_$carc)) CNSsolve> evaluate ($segidtmp2=capitalize(&carbo_j_segid_$carc)) CNSsolve> patch &carbo_patch_$carc CNSsolve> reference=-=(segid $QUOTE%segidtmp1 and CNSsolve> resid &carbo_i_resid_$carc) CNSsolve> reference=+=(segid $QUOTE%segidtmp2 and CNSsolve> resid &carbo_j_resid_$carc) CNSsolve> end CNSsolve> end if CNSsolve> evaluate ($carc=$carc+1) EVALUATE: symbol $CARC set to 4.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> while ( $done = false ) loop cabr NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_use_$carc = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &carbo_use_$carc = true ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($segidtmp1=capitalize(&carbo_i_segid_$carc)) CNSsolve> evaluate ($segidtmp2=capitalize(&carbo_j_segid_$carc)) CNSsolve> patch &carbo_patch_$carc CNSsolve> reference=-=(segid $QUOTE%segidtmp1 and CNSsolve> resid &carbo_i_resid_$carc) CNSsolve> reference=+=(segid $QUOTE%segidtmp2 and CNSsolve> resid &carbo_j_resid_$carc) CNSsolve> end CNSsolve> end if CNSsolve> evaluate ($carc=$carc+1) EVALUATE: symbol $CARC set to 5.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> while ( $done = false ) loop cabr NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_use_$carc = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &carbo_use_$carc = true ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($segidtmp1=capitalize(&carbo_i_segid_$carc)) CNSsolve> evaluate ($segidtmp2=capitalize(&carbo_j_segid_$carc)) CNSsolve> patch &carbo_patch_$carc CNSsolve> reference=-=(segid $QUOTE%segidtmp1 and CNSsolve> resid &carbo_i_resid_$carc) CNSsolve> reference=+=(segid $QUOTE%segidtmp2 and CNSsolve> resid &carbo_j_resid_$carc) CNSsolve> end CNSsolve> end if CNSsolve> evaluate ($carc=$carc+1) EVALUATE: symbol $CARC set to 6.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> while ( $done = false ) loop cabr NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_use_$carc = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &carbo_use_$carc = true ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($segidtmp1=capitalize(&carbo_i_segid_$carc)) CNSsolve> evaluate ($segidtmp2=capitalize(&carbo_j_segid_$carc)) CNSsolve> patch &carbo_patch_$carc CNSsolve> reference=-=(segid $QUOTE%segidtmp1 and CNSsolve> resid &carbo_i_resid_$carc) CNSsolve> reference=+=(segid $QUOTE%segidtmp2 and CNSsolve> resid &carbo_j_resid_$carc) CNSsolve> end CNSsolve> end if CNSsolve> evaluate ($carc=$carc+1) EVALUATE: symbol $CARC set to 7.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> while ( $done = false ) loop cabr NEXTCD: condition evaluated as true CNSsolve> if ( &exist_carbo_use_$carc = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &carbo_use_$carc = true ) then CNSsolve> evaluate ($segidtmp1=capitalize(&carbo_i_segid_$carc)) CNSsolve> evaluate ($segidtmp2=capitalize(&carbo_j_segid_$carc)) CNSsolve> patch &carbo_patch_$carc CNSsolve> reference=-=(segid $QUOTE%segidtmp1 and CNSsolve> resid &carbo_i_resid_$carc) CNSsolve> reference=+=(segid $QUOTE%segidtmp2 and CNSsolve> resid &carbo_j_resid_$carc) CNSsolve> end CNSsolve> end if CNSsolve> evaluate ($carc=$carc+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> while ( $done = false ) loop cabr NEXTCD: condition evaluated as false CNSsolve> if ( &exist_carbo_use_$carc = true ) then CNSsolve> if ( &carbo_use_$carc = true ) then CNSsolve> evaluate ($segidtmp1=capitalize(&carbo_i_segid_$carc)) CNSsolve> evaluate ($segidtmp2=capitalize(&carbo_j_segid_$carc)) CNSsolve> patch &carbo_patch_$carc CNSsolve> reference=-=(segid $QUOTE%segidtmp1 and CNSsolve> resid &carbo_i_resid_$carc) CNSsolve> reference=+=(segid $QUOTE%segidtmp2 and CNSsolve> resid &carbo_j_resid_$carc) CNSsolve> end CNSsolve> end if CNSsolve> evaluate ($carc=$carc+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> CNSsolve> {* any special carbohydrate patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1857 atoms have been selected out of 1857 CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop prost NEXTCD: condition evaluated as true CNSsolve> if ( &exist_prost_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%prost_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &prost_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&prost_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &prost_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop prost CNSsolve> while ( $done = false ) loop prost NEXTCD: condition evaluated as true CNSsolve> if ( &exist_prost_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%prost_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &prost_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&prost_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &prost_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop prost CNSsolve> while ( $done = false ) loop prost NEXTCD: condition evaluated as false CNSsolve> if ( &exist_prost_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%prost_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &prost_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&prost_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &prost_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop prost CNSsolve> CNSsolve> {* any special prosthetic group patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop prost NEXTCD: condition evaluated as true CNSsolve> if ( &exist_prost_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%prost_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> coor CNSsolve> if ( &prost_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&prost_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &prost_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&prost_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop prost CNSsolve> while ( $done = false ) loop prost NEXTCD: condition evaluated as true CNSsolve> if ( &exist_prost_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%prost_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &prost_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&prost_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &prost_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&prost_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop prost CNSsolve> while ( $done = false ) loop prost NEXTCD: condition evaluated as false CNSsolve> if ( &exist_prost_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%prost_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &prost_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&prost_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &prost_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&prost_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop prost CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1857 atoms have been selected out of 1857 CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop liga NEXTCD: condition evaluated as true CNSsolve> if ( &exist_lig_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%lig_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &lig_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&lig_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &lig_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop liga CNSsolve> while ( $done = false ) loop liga NEXTCD: condition evaluated as true CNSsolve> if ( &exist_lig_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%lig_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &lig_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&lig_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &lig_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop liga CNSsolve> while ( $done = false ) loop liga NEXTCD: condition evaluated as false CNSsolve> if ( &exist_lig_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%lig_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &lig_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&lig_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &lig_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop liga CNSsolve> CNSsolve> {* any special ligand patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop liga NEXTCD: condition evaluated as true CNSsolve> if ( &exist_lig_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%lig_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> coor CNSsolve> if ( &lig_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&lig_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &lig_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&lig_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop liga CNSsolve> while ( $done = false ) loop liga NEXTCD: condition evaluated as true CNSsolve> if ( &exist_lig_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%lig_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &lig_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&lig_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &lig_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&lig_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop liga CNSsolve> while ( $done = false ) loop liga NEXTCD: condition evaluated as false CNSsolve> if ( &exist_lig_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%lig_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &lig_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&lig_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &lig_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&lig_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop liga CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1857 atoms have been selected out of 1857 CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop ion NEXTCD: condition evaluated as true CNSsolve> if ( &exist_ion_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%ion_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &ion_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&ion_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &ion_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop ion CNSsolve> while ( $done = false ) loop ion NEXTCD: condition evaluated as true CNSsolve> if ( &exist_ion_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%ion_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &ion_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&ion_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &ion_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop ion CNSsolve> while ( $done = false ) loop ion NEXTCD: condition evaluated as false CNSsolve> if ( &exist_ion_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%ion_coordinate_infile_$counter = false ) then CNSsolve> do (refx=0) (all) CNSsolve> segment CNSsolve> chain CNSsolve> if ( &ion_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> coordinates @@&ion_coordinate_infile_$counter CNSsolve> end CNSsolve> end CNSsolve> if ( &ion_rename_$counter = true ) then CNSsolve> do (refy=$counter) (attr refx=9999) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop ion CNSsolve> CNSsolve> {* any special ion patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> evaluate ($counter=1) EVALUATE: symbol $COUNTER set to 1.00000 (real) CNSsolve> evaluate ($done=false) EVALUATE: symbol $DONE set to FALSE (logical) CNSsolve> while ( $done = false ) loop ion NEXTCD: condition evaluated as true CNSsolve> if ( &exist_ion_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as true CNSsolve> if ( &BLANK%ion_coordinate_infile_$counter = false ) then NEXTCD: condition evaluated as false CNSsolve> coor CNSsolve> if ( &ion_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&ion_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &ion_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&ion_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) EVALUATE: symbol $COUNTER set to 2.00000 (real) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop ion CNSsolve> while ( $done = false ) loop ion NEXTCD: condition evaluated as true CNSsolve> if ( &exist_ion_coordinate_infile_$counter = true ) then NEXTCD: condition evaluated as false CNSsolve> if ( &BLANK%ion_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &ion_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&ion_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &ion_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&ion_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) EVALUATE: symbol $DONE set to TRUE (logical) CNSsolve> end if CNSsolve> end loop ion CNSsolve> while ( $done = false ) loop ion NEXTCD: condition evaluated as false CNSsolve> if ( &exist_ion_coordinate_infile_$counter = true ) then CNSsolve> if ( &BLANK%ion_coordinate_infile_$counter = false ) then CNSsolve> coor CNSsolve> if ( &ion_convert_$counter = true ) then CNSsolve> convert=true CNSsolve> end if CNSsolve> @@&ion_coordinate_infile_$counter CNSsolve> set echo=off end CNSsolve> show sum(1) ( not(hydrogen) and not(known) ) CNSsolve> if ( $select = 0 ) then CNSsolve> display %INFO: There are no coordinates missing for non-hydrogen atoms CNSsolve> end if CNSsolve> set echo=on end CNSsolve> if ( &ion_rename_$counter = true ) then CNSsolve> do (segid=capitalize(&ion_segid_$counter)) (attr refy=$counter) CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($counter=$counter+1) CNSsolve> else CNSsolve> evaluate ($done=true) CNSsolve> end if CNSsolve> end loop ion CNSsolve> CNSsolve> {* any final patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> if (&hydrogen_flag=false) then NEXTCD: condition evaluated as false CNSsolve> delete selection=( hydrogen ) end CNSsolve> end if CNSsolve> CNSsolve> delete selection=( &atom_delete ) end SELRPN: 0 atoms have been selected out of 1857 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1857 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 264 atoms have been selected out of 1857 CNSsolve> if ( &hydrogen_build = "all" ) then NEXTCD: condition evaluated as true CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> elseif ( &hydrogen_build = "unknown" ) then CNSsolve> identity (store1) (store1 or (not(known) and hydrogen)) CNSsolve> end if CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 916 atoms have been selected out of 1857 SHOW: sum over selected elements = 916.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 916.000 (real) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 941 atoms have been selected out of 1857 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 916 atoms have been selected out of 1857 SHOW: sum over selected elements = 916.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 916.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 116 atoms have been selected out of 1857 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 10.527714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5277 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -6.216214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.21621 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 2.217571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.21757 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 20.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 6.355667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.35567 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -8.909889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.90989 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -1.048444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.04844 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 30.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 2.144889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.14489 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -8.023111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.02311 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -1.097556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.09756 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 40.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 1.942000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.94200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -12.027889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.0279 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -3.011778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.01178 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 51.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -2.203231 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.20323 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -9.016462 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.01646 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -2.899000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.89900 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 65.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -4.084333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.08433 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -9.939467 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.93947 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -7.755800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.75580 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 81.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -5.060600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.06060 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -3.842067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.84207 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -7.679800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.67980 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 99.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -8.152231 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.15223 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -7.316692 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.31669 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -10.929538 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.9295 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 113.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -9.089444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.08944 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -2.669667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.66967 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -11.885000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.8850 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 124.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -13.089000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.0890 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -4.298722 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.29872 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -11.875278 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.8753 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 144.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -12.402529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.4025 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -0.375412 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.375412 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -17.551471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.5515 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 163.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -18.843235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.8432 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 1.368294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.36829 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -17.196882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.1969 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 182.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -16.618941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.6189 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -1.146647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.14665 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -22.789118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.7891 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 204.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -21.312200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.3122 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 3.632000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.63200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -22.728200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.7282 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 220.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -22.538882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.5389 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 0.406471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.406471 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -28.116706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.1167 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 239.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -24.749045 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -24.7490 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = 7.369091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.36909 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -27.259182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.2592 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 263.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -27.068118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.0681 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 1.688765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.68876 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -29.944294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.9443 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 282.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -30.091900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -30.0919 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = 5.320600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.32060 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -33.529500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.5295 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 294.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -33.723857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -33.7239 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 5.478571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.47857 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -31.709357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.7094 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 311.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -31.524750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -31.5247 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 2.676750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.67675 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -27.602000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.6020 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 325.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -27.145400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.1454 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 3.436800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.43680 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -24.507533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.5075 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 341.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -25.482000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -25.4820 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -0.761889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.761889 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -24.363444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.3634 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 351.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -24.282294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -24.2823 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -0.315471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.315471 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -19.615059 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.6151 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 370.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -20.210000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.2100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -3.219444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.21944 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -20.814444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.8144 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 380.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -18.124733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.1247 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -3.967667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.96767 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -16.722733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.7227 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 396.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -14.124700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.1247 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -4.974000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.97400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -19.215900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.2159 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 408.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -11.502214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.5022 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -8.538429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.53843 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -15.475000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.4750 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 425.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -7.683824 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.68382 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -3.563294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.56329 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -15.698882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.6989 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 444.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -6.187600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.18760 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -9.383733 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.38373 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -16.230333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.2303 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 460.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -2.109000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.10900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -7.865200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.86520 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -15.664000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.6640 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 467.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -1.004706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.00471 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -11.428647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4286 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -19.894176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.8942 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 489.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -4.166200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.16620 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -6.106400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.10640 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -19.220200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.2202 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 496.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -7.839154 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.83915 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -5.225385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.22538 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -20.255000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.2550 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 510.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -10.089222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.0892 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -9.468778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.46878 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -20.021444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0214 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 521.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -13.773364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.7734 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -10.063000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.0630 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -21.006727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.0067 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 535.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -16.142529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.1425 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -8.932647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.93265 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -15.590824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.5908 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 554.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -20.179538 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.1795 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -8.037538 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.03754 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -17.790615 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.7906 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 568.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -22.276000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.2760 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -8.791889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.79189 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -22.155667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.1557 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 579.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1857 SHOW: average of selected elements = -21.983211 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.9832 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1857 SHOW: average of selected elements = -4.826947 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.82695 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1857 SHOW: average of selected elements = -25.037421 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.0374 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 600.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -26.491611 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.4916 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -5.967222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.96722 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -20.191944 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.1919 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 620.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -29.689667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -29.6897 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -3.269889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.26989 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -26.343611 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.3436 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 640.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -31.966455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -31.9665 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = 2.484091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.48409 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -20.874045 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.8740 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 664.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -35.358273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -35.3583 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = 1.056818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.05682 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -21.748000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.7480 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 678.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -35.474300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -35.4743 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -3.110350 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.11035 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -26.064600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.0646 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 702.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -32.919778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -32.9198 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -4.607556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.60756 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -20.614778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.6148 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 712.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -33.082500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -33.0825 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -3.728600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.72860 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -16.345400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.3454 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 724.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -28.443556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.4436 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -2.186778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.18678 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -17.739222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.7392 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 734.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -28.156909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.1569 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -0.156318 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.156318 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -11.176318 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.1763 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 758.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -30.815143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -30.8151 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -5.238714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.23871 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -11.523000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.5230 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 775.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -28.874714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.8747 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -6.992786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.99279 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -16.755286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.7553 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 792.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -23.425353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.4254 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -3.921059 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.92106 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -14.248941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.2489 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 811.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -27.093588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.0936 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -4.647294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.64729 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -8.951647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.95165 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 833.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -27.399600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.3996 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -9.522800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.52280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -10.695700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.6957 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 845.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -23.842833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.8428 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -10.433833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.4338 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -13.469333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.4693 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 860.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -20.391941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.3919 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -6.776471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.77647 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -10.923000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.9230 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 879.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -23.910333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.9103 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -8.627583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.62758 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -6.191667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.19167 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 894.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -22.586556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.5866 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -13.230000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.2300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -8.610556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.61056 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 904.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -18.552176 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.5522 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -11.627294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -10.755765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.7558 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 926.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -16.088333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.0883 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -15.035200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.0352 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -5.338133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.33813 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 944.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -13.201000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.2010 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -11.105045 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.1050 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -9.252545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.25255 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 968.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -16.488294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.4883 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -8.279118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.27912 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -7.498882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.49888 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 987.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -14.863000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.8630 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -5.122222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.12222 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -3.962111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.96211 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 997.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -18.848500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.8485 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -2.624250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.62425 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -1.576583 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.57658 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1012.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -15.884556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.8846 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 0.219333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.219333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -3.762333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.76233 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1022.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -15.563500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.5635 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -2.534800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.53480 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -7.788000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.78800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1034.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -21.039300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.0393 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -4.455150 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.45515 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -5.080150 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.08015 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1058.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -21.261059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.2611 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 0.712176 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.712176 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -5.201529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.20153 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1077.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -17.004083 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.0041 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 2.791167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.79117 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -9.130083 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.13008 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1091.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -18.408400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.4084 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -0.468200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.468200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -11.661000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.6610 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1107.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -23.453235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.4532 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -0.620000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.620000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -10.472235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.4722 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1126.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -22.066833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.0668 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 4.795250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.79525 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -8.664500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.66450 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1140.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -19.010643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.0106 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 4.739571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.73957 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -13.253071 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.2531 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1157.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -23.245000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.2450 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 3.201222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.20122 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -15.226778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.2268 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1167.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -26.692462 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.6925 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = 5.525077 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.52508 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -12.737538 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.7375 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1181.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -23.790083 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.7901 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 9.314583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.31458 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -13.888667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.8887 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1196.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -23.462467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.4625 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 7.167200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.16720 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -19.032333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.0323 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1212.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -27.975706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.9757 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 4.150588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.15059 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -18.084235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0842 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1231.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -29.331833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -29.3318 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 8.733583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.73358 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -15.476667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.4767 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1245.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -26.420111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.4201 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = 13.092000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.0920 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -20.404778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.4048 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1265.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -30.287727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -30.2877 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = 7.519500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.51950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -24.030136 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.0301 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1289.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -33.934500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -33.9345 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 9.322500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.32250 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -19.821500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.8215 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1306.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -31.990100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -31.9901 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = 14.219600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.2196 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -20.244700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.2447 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1318.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -29.369294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -29.3693 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 13.510471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.5105 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -24.517294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.5173 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1337.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -35.039118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -35.0391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 9.943824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.94382 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -25.978471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.9785 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1359.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -36.588583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -36.5886 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 13.737750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.7377 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -22.332583 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.3326 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1373.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -33.057143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -33.0571 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 17.622929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.6229 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -22.983929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.9839 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1390.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -35.227750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -35.2278 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 16.181583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.1816 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -28.433333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.4333 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1404.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -29.705765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -29.7058 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 18.583529 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.5835 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -25.540882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.5409 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1426.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -30.951357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -30.9514 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 16.046429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.0464 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -31.934929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.9349 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1443.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -25.724294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -25.7243 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 15.223765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.2238 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -27.774529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.7745 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1462.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -22.828111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.8281 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 13.453889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.4539 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -30.891444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.8914 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1473.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -19.815071 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.8151 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 9.352000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.35200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -29.499786 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.4998 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1490.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -18.426000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.4260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 13.740667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.7407 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -29.501222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.5012 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1500.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -21.436333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.4363 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 16.240500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.2405 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -27.002333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.0023 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1515.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -21.099222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.0992 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 11.584333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.5843 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -24.432111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.4321 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1525.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -16.305286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.3053 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 10.316286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.3163 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -24.890143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.8901 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1542.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -16.213400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.2134 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = 14.692600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.6926 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -22.454600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.4546 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1549.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -20.632529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.6325 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 14.427941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.4279 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -18.684294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.6843 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1571.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -19.940056 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.9401 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = 10.496778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.4968 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -18.730222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.7302 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1591.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -13.863455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.8635 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = 11.529000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.5290 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -18.785727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.7857 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1605.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -13.762167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.7622 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 8.672167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.67217 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -15.552167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.5522 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1620.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -17.278000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.2780 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 5.895867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.89587 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -18.975800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.9758 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1636.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -14.511867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.5119 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 2.967333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.96733 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -22.483600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.4836 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1652.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -18.385778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.3858 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = 6.326333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.32633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -24.247889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.2479 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1672.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -17.254444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.2544 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 2.206667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.20667 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -28.905444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.9054 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1683.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -19.053000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.0530 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = 2.611000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.61100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -32.257400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.2574 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1690.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -21.909444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.9094 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 0.284000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.284000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -33.912444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.9124 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1701.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -20.465500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.4655 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 1.893667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.89367 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -38.380917 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -38.3809 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1715.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -20.104235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.1042 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -1.436647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.43665 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -40.597529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -40.5975 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1734.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -16.800500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.8005 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 0.810417 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.810417 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -44.610250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -44.6103 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1749.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -17.544333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.5443 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -3.284400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.28440 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -47.031200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -47.0312 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1767.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -24.024467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -24.0245 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -4.949333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.94933 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -43.982467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -43.9825 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1785.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -22.848467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.8485 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -6.868733 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.86873 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -49.102000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -49.1020 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1803.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -21.211000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.2110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -12.312000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.3120 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -44.325933 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -44.3259 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1821.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -17.088133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.0881 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -11.767000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.7670 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -48.446467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.4465 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1839.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -14.552786 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.5528 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -14.529571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.5296 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -45.078786 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.0788 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) CNSsolve> evaluate ($ave_x=$result) CNSsolve> show ave(y) (byres(id $id) and known) CNSsolve> evaluate ($ave_y=$result) CNSsolve> show ave(z) (byres(id $id) and known) CNSsolve> evaluate ($ave_z=$result) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) CNSsolve> do (y=$ave_y) (byres(id $id) and store1) CNSsolve> do (z=$ave_z) (byres(id $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> CNSsolve> evaluate ($bath=300.0) EVALUATE: symbol $BATH set to 300.000 (real) CNSsolve> evaluate ($nstep=500) EVALUATE: symbol $NSTEP set to 500.000 (real) CNSsolve> evaluate ($timestep=0.0005) EVALUATE: symbol $TIMESTEP set to 0.500000E-03 (real) CNSsolve> CNSsolve> do (refy=mass) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 916 atoms have been selected out of 1857 SELRPN: 1857 atoms have been selected out of 1857 IGROup> end CNSsolve> CNSsolve> {- turn on initial energy terms -} CNSsolve> flags exclude * include bond angle vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2748 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 916 exclusions and 0 interactions(1-4) %atoms " -15 -LEU -HN " and " -15 -LEU -HB2 " only 0.10 A apart %atoms " -39 -TYR -HB1 " and " -39 -TYR -HE1 " only 0.10 A apart %atoms " -42 -TRP -HN " and " -42 -TRP -HE3 " only 0.07 A apart %atoms " -48 -TRP -HE1 " and " -48 -TRP -HE3 " only 0.07 A apart %atoms " -49 -GLN -HN " and " -49 -GLN -HA " only 0.07 A apart %atoms " -60 -TRP -HB1 " and " -60 -TRP -HH2 " only 0.09 A apart %atoms " -66 -ARG -HN " and " -66 -ARG -HH22" only 0.07 A apart %atoms " -70 -LEU -HB2 " and " -70 -LEU -HD23" only 0.03 A apart %atoms " -70 -LEU -HG " and " -70 -LEU -HD11" only 0.09 A apart %atoms " -73 -ALA -HN " and " -73 -ALA -HB2 " only 0.08 A apart %atoms " -75 -GLU -HB1 " and " -75 -GLU -HB2 " only 0.09 A apart %atoms " -77 -ILE -CB " and " -77 -ILE -HG21" only 0.07 A apart NBONDS: found 73463 intra-atom interactions NBONDS: found 12 nonbonded violations %atoms " -91 -SER -HB1 " and " -91 -SER -HG " only 0.06 A apart NBONDS: found 71544 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 64895 intra-atom interactions NBONDS: found 67106 intra-atom interactions NBONDS: found 63945 intra-atom interactions NBONDS: found 64835 intra-atom interactions NBONDS: found 65021 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =0.10E+07 grad(E)=864.763 E(BOND)=253818.761 E(ANGL)=287547.265 | | E(VDW )=483540.830 | ------------------------------------------------------------------------------- NBONDS: found 65507 intra-atom interactions NBONDS: found 65505 intra-atom interactions NBONDS: found 65545 intra-atom interactions NBONDS: found 65772 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =438645.736 grad(E)=524.711 E(BOND)=106974.586 E(ANGL)=66686.121 | | E(VDW )=264985.030 | ------------------------------------------------------------------------------- NBONDS: found 65751 intra-atom interactions NBONDS: found 65872 intra-atom interactions NBONDS: found 65831 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =378949.081 grad(E)=488.910 E(BOND)=103489.953 E(ANGL)=46698.053 | | E(VDW )=228761.075 | ------------------------------------------------------------------------------- NBONDS: found 65873 intra-atom interactions NBONDS: found 65880 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =369105.107 grad(E)=484.919 E(BOND)=102518.871 E(ANGL)=42645.793 | | E(VDW )=223940.443 | ------------------------------------------------------------------------------- NBONDS: found 65902 intra-atom interactions NBONDS: found 65888 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0004 ----------------------- | Etotal =365636.892 grad(E)=483.312 E(BOND)=102082.901 E(ANGL)=41295.220 | | E(VDW )=222258.771 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> CNSsolve> flags exclude vdw include impr end CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=50 Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=617097.655 E(kin)=829.475 temperature=303.792 | | Etotal =616268.180 grad(E)=648.406 E(BOND)=102082.901 E(ANGL)=41295.220 | | E(IMPR)=472890.060 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=361489.596 E(kin)=64226.035 temperature=23522.570 | | Etotal =297263.561 grad(E)=355.561 E(BOND)=42164.832 E(ANGL)=107175.219 | | E(IMPR)=147923.510 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.43242 0.05995 -19.79347 velocity [A/ps] : 0.49974 -0.16467 1.05964 ang. mom. [amu A/ps] : 68937.68077 418475.14909 103949.75946 kin. ener. [Kcal/mol] : 30.64331 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2748 NBONDS: found 66340 intra-atom interactions NBONDS: found 64969 intra-atom interactions NBONDS: found 65484 intra-atom interactions NBONDS: found 65457 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =535403.506 grad(E)=519.976 E(BOND)=119169.588 E(ANGL)=65179.046 | | E(IMPR)=169442.517 E(VDW )=181612.354 | ------------------------------------------------------------------------------- NBONDS: found 65846 intra-atom interactions NBONDS: found 65702 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =473271.300 grad(E)=456.746 E(BOND)=90767.305 E(ANGL)=35778.287 | | E(IMPR)=155033.108 E(VDW )=191692.599 | ------------------------------------------------------------------------------- NBONDS: found 65731 intra-atom interactions NBONDS: found 65688 intra-atom interactions NBONDS: found 65746 intra-atom interactions --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =457253.542 grad(E)=455.094 E(BOND)=91788.498 E(ANGL)=30484.585 | | E(IMPR)=149095.372 E(VDW )=185885.088 | ------------------------------------------------------------------------------- NBONDS: found 65740 intra-atom interactions NBONDS: found 65728 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =452723.604 grad(E)=455.026 E(BOND)=91866.041 E(ANGL)=29233.831 | | E(IMPR)=146490.151 E(VDW )=185133.581 | ------------------------------------------------------------------------------- NBONDS: found 65740 intra-atom interactions NBONDS: found 65751 intra-atom interactions NBONDS: found 65746 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0006 ----------------------- | Etotal =450519.411 grad(E)=458.677 E(BOND)=93458.675 E(ANGL)=27650.902 | | E(IMPR)=144058.529 E(VDW )=185351.305 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=50 Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end NBONDS: found 65743 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=450089.936 E(kin)=829.228 temperature=303.702 | | Etotal =449260.708 grad(E)=454.696 E(BOND)=91406.786 E(ANGL)=28118.198 | | E(IMPR)=144507.749 E(VDW )=185227.975 | ------------------------------------------------------------------------------- NBONDS: found 65768 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=448954.713 E(kin)=1549.271 temperature=567.415 | | Etotal =447405.443 grad(E)=454.203 E(BOND)=91380.842 E(ANGL)=27874.733 | | E(IMPR)=143082.071 E(VDW )=185067.796 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.42739 0.05309 -19.78026 velocity [A/ps] : 0.09171 -0.15060 -0.01572 ang. mom. [amu A/ps] : 24703.47331 36192.83504 19236.65560 kin. ener. [Kcal/mol] : 0.68608 CNSsolve> CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=2. nbxmod=-3 repel=0.75 NBDSET> end PARRDR> end CNSsolve> CNSsolve> minimize powell nstep=100 nprint=25 end POWELL: number of degrees of freedom= 2748 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2995 exclusions and 0 interactions(1-4) NBONDS: found 63680 intra-atom interactions NBONDS: found 65032 intra-atom interactions NBONDS: found 64976 intra-atom interactions NBONDS: found 64977 intra-atom interactions NBONDS: found 65111 intra-atom interactions NBONDS: found 65185 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =85765.363 grad(E)=102.770 E(BOND)=3014.792 E(ANGL)=29155.999 | | E(IMPR)=53466.166 E(VDW )=128.406 | ------------------------------------------------------------------------------- NBONDS: found 65100 intra-atom interactions NBONDS: found 65084 intra-atom interactions NBONDS: found 65126 intra-atom interactions NBONDS: found 65126 intra-atom interactions NBONDS: found 65172 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =46926.978 grad(E)=73.504 E(BOND)=2497.346 E(ANGL)=16116.234 | | E(IMPR)=28211.813 E(VDW )=101.585 | ------------------------------------------------------------------------------- NBONDS: found 65229 intra-atom interactions NBONDS: found 65302 intra-atom interactions NBONDS: found 65244 intra-atom interactions NBONDS: found 65233 intra-atom interactions NBONDS: found 65201 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0005 ----------------------- | Etotal =7241.804 grad(E)=36.791 E(BOND)=296.706 E(ANGL)=4844.701 | | E(IMPR)=2047.664 E(VDW )=52.734 | ------------------------------------------------------------------------------- NBONDS: found 65216 intra-atom interactions NBONDS: found 65160 intra-atom interactions NBONDS: found 65172 intra-atom interactions NBONDS: found 65163 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =1650.179 grad(E)=22.636 E(BOND)=137.160 E(ANGL)=898.546 | | E(IMPR)=606.605 E(VDW )=7.868 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$nstep Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=2485.698 E(kin)=835.519 temperature=306.006 | | Etotal =1650.179 grad(E)=22.636 E(BOND)=137.160 E(ANGL)=898.546 | | E(IMPR)=606.605 E(VDW )=7.868 | ------------------------------------------------------------------------------- NBONDS: found 65190 intra-atom interactions NBONDS: found 65161 intra-atom interactions NBONDS: found 65166 intra-atom interactions NBONDS: found 65174 intra-atom interactions NBONDS: found 65153 intra-atom interactions NBONDS: found 65140 intra-atom interactions NBONDS: found 65148 intra-atom interactions NBONDS: found 65141 intra-atom interactions NBONDS: found 65116 intra-atom interactions NBONDS: found 65089 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=1588.982 E(kin)=851.324 temperature=311.795 | | Etotal =737.658 grad(E)=34.090 E(BOND)=105.713 E(ANGL)=583.273 | | E(IMPR)=44.596 E(VDW )=4.076 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.42740 0.06050 -19.77847 velocity [A/ps] : 0.07477 -0.06306 0.00618 ang. mom. [amu A/ps] : -35532.42903 -44300.51529 -1586.61245 kin. ener. [Kcal/mol] : 0.21029 CNSsolve> CNSsolve> {- turn on all energy terms -} CNSsolve> flags include dihe ? end EFLAGS: the following energy flags are set EFLAGS: BOND ANGL DIHE IMPR VDW CNSsolve> CNSsolve> {- set repel to ~vdw radii -} CNSsolve> parameter PARRDR> nbonds NBDSET> repel=0.89 NBDSET> end PARRDR> end CNSsolve> CNSsolve> minimize powell nstep=500 nprint=50 end POWELL: number of degrees of freedom= 2748 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2995 exclusions and 0 interactions(1-4) NBONDS: found 65105 intra-atom interactions NBONDS: found 65057 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =2315.370 grad(E)=14.237 E(BOND)=17.132 E(ANGL)=119.751 | | E(DIHE)=34.610 E(IMPR)=15.623 E(VDW )=2128.254 | ------------------------------------------------------------------------------- NBONDS: found 65071 intra-atom interactions --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =2269.482 grad(E)=13.910 E(BOND)=17.073 E(ANGL)=114.895 | | E(DIHE)=27.704 E(IMPR)=16.200 E(VDW )=2093.610 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =2259.539 grad(E)=13.883 E(BOND)=16.902 E(ANGL)=114.464 | | E(DIHE)=26.455 E(IMPR)=15.781 E(VDW )=2085.938 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0003 ----------------------- | Etotal =2251.913 grad(E)=13.804 E(BOND)=17.046 E(ANGL)=113.034 | | E(DIHE)=23.426 E(IMPR)=15.859 E(VDW )=2082.548 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =2251.047 grad(E)=13.791 E(BOND)=17.046 E(ANGL)=112.969 | | E(DIHE)=23.373 E(IMPR)=15.782 E(VDW )=2081.878 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =2251.040 grad(E)=13.792 E(BOND)=17.030 E(ANGL)=112.968 | | E(DIHE)=23.385 E(IMPR)=15.796 E(VDW )=2081.862 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =2251.040 grad(E)=13.792 E(BOND)=17.029 E(ANGL)=112.963 | | E(DIHE)=23.388 E(IMPR)=15.791 E(VDW )=2081.869 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> flags exclude * include bond angl impr dihe vdw end CNSsolve> CNSsolve> {- return masses to something sensible -} CNSsolve> do (mass=refy) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 916 atoms have been selected out of 1857 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$nstep Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=3078.206 E(kin)=827.166 temperature=302.947 | | Etotal =2251.040 grad(E)=13.792 E(BOND)=17.029 E(ANGL)=112.963 | | E(DIHE)=23.388 E(IMPR)=15.791 E(VDW )=2081.869 | ------------------------------------------------------------------------------- NBONDS: found 65066 intra-atom interactions NBONDS: found 65104 intra-atom interactions NBONDS: found 65086 intra-atom interactions NBONDS: found 65132 intra-atom interactions NBONDS: found 65020 intra-atom interactions NBONDS: found 65090 intra-atom interactions NBONDS: found 65114 intra-atom interactions NBONDS: found 65065 intra-atom interactions NBONDS: found 65038 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=3893.531 E(kin)=802.108 temperature=293.769 | | Etotal =3091.422 grad(E)=38.001 E(BOND)=241.056 E(ANGL)=565.963 | | E(DIHE)=24.556 E(IMPR)=114.949 E(VDW )=2144.899 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.34743 -0.43048 -20.55588 velocity [A/ps] : -0.26149 0.37142 0.37898 ang. mom. [amu A/ps] : 7484.17910 -9700.13611 -10836.87201 kin. ener. [Kcal/mol] : 0.39869 CNSsolve> CNSsolve> {- some final minimisation -} CNSsolve> minimize powell POWELL> nstep=500 POWELL> drop=40.0 POWELL> nprint=50 POWELL> end POWELL: number of degrees of freedom= 2748 --------------- cycle= 50 ------ stepsize= -0.0005 ----------------------- | Etotal =2252.846 grad(E)=13.810 E(BOND)=17.083 E(ANGL)=113.286 | | E(DIHE)=23.288 E(IMPR)=15.811 E(VDW )=2083.378 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0003 ----------------------- | Etotal =2251.909 grad(E)=13.793 E(BOND)=17.053 E(ANGL)=113.000 | | E(DIHE)=23.572 E(IMPR)=15.733 E(VDW )=2082.551 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =2251.116 grad(E)=13.792 E(BOND)=17.023 E(ANGL)=113.031 | | E(DIHE)=23.439 E(IMPR)=15.796 E(VDW )=2081.828 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =2251.096 grad(E)=13.793 E(BOND)=17.030 E(ANGL)=113.032 | | E(DIHE)=23.381 E(IMPR)=15.794 E(VDW )=2081.859 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0005 ----------------------- | Etotal =2251.094 grad(E)=13.792 E(BOND)=17.031 E(ANGL)=113.027 | | E(DIHE)=23.387 E(IMPR)=15.793 E(VDW )=2081.857 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =2251.094 grad(E)=13.792 E(BOND)=17.031 E(ANGL)=113.027 | | E(DIHE)=23.388 E(IMPR)=15.793 E(VDW )=2081.855 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> print thres=0.02 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 42 CA | 42 HA ) 1.056 1.080 -0.024 0.555 1000.000 ( 60 CZ3 | 60 HZ3 ) 1.059 1.080 -0.021 0.452 1000.000 ( 72 CG | 72 HG1 ) 1.057 1.080 -0.023 0.507 1000.000 Number of violations greater 0.020: 3 RMS deviation= 0.004 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.597 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1857 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1857 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1857 CNSsolve> CNSsolve> if (&set_bfactor=true) then NEXTCD: condition evaluated as false CNSsolve> do (b=&bfactor) ( all ) CNSsolve> else CNSsolve> show ave(b) (known and not(store1)) SELRPN: 941 atoms have been selected out of 1857 SHOW: average of selected elements = 37.529798 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 264 atoms have been selected out of 1857 CNSsolve> end if CNSsolve> CNSsolve> if (&set_occupancy=true) then NEXTCD: condition evaluated as false CNSsolve> do (q=&occupancy) ( all ) CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 916 atoms have been selected out of 1857 SHOW: sum over selected elements = 916.000000 NEXTCD: condition evaluated as false CNSsolve> CNSsolve> set remarks=reset end CNSsolve> set remarks=accumulate end CNSsolve> CNSsolve> buffer message BUFFER> to=remarks BUFFER> dump BUFFER> end CNSsolve> CNSsolve> !write structure output=&structure_outfile end CNSsolve> CNSsolve> if ( &pdb_o_format = true ) then NEXTCD: condition evaluated as true CNSsolve> write coordinates format=PDBO output=&coordinate_outfile end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/cnsPDB/sa_cns_14.pdb opened. CNSsolve> else CNSsolve> write coordinates output=&coordinate_outfile end CNSsolve> end if CNSsolve> CNSsolve> stop HEAP: maximum use = 3332472 current use = 0 bytes HEAP: maximum overhead = 1520 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 3332472 bytes Maximum dynamic memory overhead: 1520 bytes Program started at: 14:15:07 on 22-Jan-2010 Program stopped at: 14:15:12 on 22-Jan-2010 CPU time used: 4.2624 seconds ============================================================