============================================================ | | | 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: 14:14:36 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_7.mtf"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="cnsPDB/sa_cns_7.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 6.368 -4.081 0.791 1.00 60.33 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 6.368 -4.081 0.791 1.00 60.33 COOR>ATOM 2 H MET A 1 7.326 -4.289 0.811 1.00 34.32 %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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 5.605143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.60514 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -3.034429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.03443 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -1.590929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.59093 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 3.579889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.57989 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -8.061889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.06189 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 1.100889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.10089 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 1.494111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.49411 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -9.181222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.18122 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -2.743111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.74311 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -1.948000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.94800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -11.027778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.0278 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -0.070000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.700000E-01 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -5.625077 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.62508 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -9.565077 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.56508 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -2.417846 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.41785 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -5.950533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.95053 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -11.226333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.2263 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -7.108000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.10800 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -3.736533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.73653 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -5.793067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.79307 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -8.815133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.81513 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -8.052692 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.05269 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -7.787538 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.78754 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -11.260154 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.2602 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -8.488333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.48833 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -3.577778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.57778 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -12.928000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.9280 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -12.824722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.8247 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -4.556833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.55683 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -12.136389 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.1364 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -12.381294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.3813 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -1.174765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.17476 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -18.169353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.1694 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -18.669765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.6698 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 1.035706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.03571 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -17.573471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.5735 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -17.000471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.0005 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -2.135000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.13500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -23.006529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.0065 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -21.508733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.5087 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 2.690933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.69093 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -23.109333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.1093 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -23.255353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.2554 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -0.667647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.667647 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -28.050412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.0504 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -25.349864 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -25.3499 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = 6.614364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.61436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -27.570955 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.5710 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -27.735235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.7352 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 0.739294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.739294 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -30.281882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.2819 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -30.430000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -30.4300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = 3.992300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.99230 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -33.429100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.4291 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -34.461643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -34.4616 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 5.261571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.26157 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -30.987286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.9873 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -31.817417 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -31.8174 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 1.687250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.68725 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -28.097500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.0975 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -27.606133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.6061 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 2.677600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.67760 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -24.326400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.3264 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -26.006556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.0066 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -1.487444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.48744 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -23.852889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.8529 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -24.322059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -24.3221 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -0.568294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.568294 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -19.265412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.2654 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -20.515000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.5150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -3.777778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.77778 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -20.616000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.6160 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -18.224667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.2247 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -4.358000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.35800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -16.591800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.5918 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -14.475500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.4755 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -5.835800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.83580 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -19.252900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.2529 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -11.792000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.7920 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -9.196929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.19693 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -15.393643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.3936 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -7.719059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.71906 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -4.487118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.48712 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -16.368765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.3688 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -6.586400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.58640 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -10.413867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.4139 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -16.513667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.5137 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -2.416200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.41620 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -9.070600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.07060 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -16.260000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.2600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -1.664059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.66406 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -12.836471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.8365 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -20.099824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0998 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -4.598000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.59800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -7.395800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.39580 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -19.817400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.8174 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -8.293923 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.29392 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -6.537000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.53700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -20.698000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.6980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -10.831222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.8312 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -10.519889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.5199 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -19.953889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.9539 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -14.571727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.5717 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -10.977818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.9778 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -20.631818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.6318 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -16.432588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.4326 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -9.297235 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.29724 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -15.132118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.1321 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -20.584692 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.5847 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -8.329000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.32900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -17.134538 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.1345 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -23.149333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.1493 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -9.553333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.55333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -21.119222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.1192 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1857 SHOW: average of selected elements = -22.739895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.7399 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1857 SHOW: average of selected elements = -5.938526 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.93853 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1857 SHOW: average of selected elements = -24.651263 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.6513 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -26.686111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.6861 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -6.255444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.25544 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -19.187556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.1876 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -29.898944 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -29.8989 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -4.232111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.23211 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -25.243167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.2432 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -32.116000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -32.1160 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = 2.301227 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.30123 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -20.301364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.3014 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -35.575909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -35.5759 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = 0.731182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.731182 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -20.894545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.8945 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -37.414600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -37.4146 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -3.095350 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.09535 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -23.379100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.3791 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -33.148222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -33.1482 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -4.838000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.83800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -19.268778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.2688 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -32.994300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -32.9943 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -3.409500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.40950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -15.183300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.1833 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -28.436556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.4366 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -2.037889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.03789 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -16.930444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.9304 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -27.534045 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.5340 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = 0.478591 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.478591 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -10.606045 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.6060 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -30.432786 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -30.4328 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -4.484786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.48479 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -10.344143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.3441 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -28.975071 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.9751 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -6.693143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.69314 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -15.565571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.5656 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -23.194235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.1942 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -3.804118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.80412 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -13.687471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.6875 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -26.522353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.5224 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -3.916000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.91600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -8.096412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.09641 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -27.090300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.0903 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -8.927600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.92760 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -9.544900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.54490 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -23.826000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.8260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -10.161667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.1617 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -12.253917 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.2539 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -20.148471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.1485 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -6.395000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.39500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -10.264353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.2644 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -23.499667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.4997 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -7.858667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.85867 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -5.220917 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.22092 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -22.516333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.5163 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -12.681667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.6817 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -7.266000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.26600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -18.760588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.7606 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -10.931471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.9315 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -9.869529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.86953 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -17.786267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.7863 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -14.059400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.0594 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -3.253067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.25307 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -13.136409 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.1364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -11.133636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.1336 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -8.859682 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.85968 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -16.100471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.1005 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -7.944765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.94476 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -7.179647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.17965 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -13.927889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.9279 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -4.557000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.55700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -4.196111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.19611 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -17.541500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.5415 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -1.649250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.64925 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -1.667750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.66775 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -14.680000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.6800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 0.837444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.837444 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -4.367444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.36744 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -14.863500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.8635 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -2.272800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.27280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -8.134900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.13490 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -20.329550 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.3295 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -3.516900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.51690 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1857 SHOW: average of selected elements = -4.819150 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.81915 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -20.137059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.1371 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 1.488941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.48894 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -5.350706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.35071 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -16.182500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.1825 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 2.998583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.99858 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -9.819833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.81983 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -17.932867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.9329 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -0.402800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.402800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -11.912133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.9121 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -22.852941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.8529 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -0.202471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.202471 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -10.266353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.2664 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -21.109167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.1092 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 5.298667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.29867 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -9.117083 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.11708 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -18.477857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.4779 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 4.659643 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.65964 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -13.927500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.9275 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -22.933444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.9334 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 3.133000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.13300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -15.358333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.3583 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -26.083846 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.0838 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = 5.855385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.85538 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1857 SHOW: average of selected elements = -12.812615 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.8126 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -23.108750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.1087 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 9.359083 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.35908 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -14.574250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.5743 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -23.301933 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.3019 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 6.749600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.74960 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -19.510933 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.5109 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -27.864000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.8640 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 4.102000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.10200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -17.921824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.9218 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -28.777750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.7778 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 8.911667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.91167 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -15.634083 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.6341 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -25.993778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -25.9938 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = 12.834889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.8349 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -20.845000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.8450 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -30.428091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -30.4281 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = 7.048591 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.04859 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1857 SHOW: average of selected elements = -24.011000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.0110 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -33.886714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -33.8867 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 9.230000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.23000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -20.500429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.5004 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -31.385100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -31.3851 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = 14.006500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.0065 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1857 SHOW: average of selected elements = -20.309900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.3099 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -29.399471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -29.3995 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 13.086588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.0866 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -24.866588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.8666 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -35.517235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -35.5172 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 9.567824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.56782 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -25.781529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.7815 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -35.779500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -35.7795 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 15.113167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.1132 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -21.977667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.9777 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -32.283000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -32.2830 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 17.526857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.5269 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -22.945857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.9459 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -35.323417 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -35.3234 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 16.638000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.6380 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -28.105833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.1058 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -28.776941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.7769 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 17.961294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.9613 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -25.877235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.8772 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -31.027857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -31.0279 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 14.225857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.2259 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -32.342643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.3426 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -25.939294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -25.9393 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 14.540824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.5408 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -28.478706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.4787 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -23.681556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.6816 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 11.632778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.6328 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -31.878444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.8784 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -20.215857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.2159 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 8.026214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.02621 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -30.273143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.2731 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -18.901000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.9010 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 12.481667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.4817 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -30.761000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.7610 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -21.270917 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.2709 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 15.335000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.3350 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -27.954000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.9540 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -21.108444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.1084 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 10.678444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.6784 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -25.347333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.3473 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -16.426929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.4269 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = 9.162500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.16250 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -26.105214 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.1052 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -15.928000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.9280 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = 13.654400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.6544 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -23.944600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.9446 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -20.137647 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.1376 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 13.837706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.8377 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -19.841176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.8412 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -19.513111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.5131 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = 9.872222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.87222 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -19.550278 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.5503 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -13.459818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.4598 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = 10.577000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.5770 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1857 SHOW: average of selected elements = -20.274727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.2747 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -13.248500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.2485 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 7.936583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.93658 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -16.921417 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.9214 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -17.188933 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.1889 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 5.166867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.16687 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -19.862600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.8626 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -14.639667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.6397 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 1.851933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.85193 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -23.278000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.2780 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -18.556889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.5569 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = 5.143167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.14317 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1857 SHOW: average of selected elements = -25.070611 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.0706 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -18.194222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.1942 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = 0.892556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.892556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -29.253444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.2534 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -19.578000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.5780 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = 1.721800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.72180 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1857 SHOW: average of selected elements = -32.901600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.9016 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -19.315222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.3152 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -0.240889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.240889 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1857 SHOW: average of selected elements = -36.320000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.3200 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -23.184500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.1845 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = 2.433750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.43375 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -35.874333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.8743 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -24.163059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -24.1631 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = 3.675294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.67529 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1857 SHOW: average of selected elements = -40.300235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -40.3002 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -22.368000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.3680 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -0.185250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.185250 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1857 SHOW: average of selected elements = -44.217333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -44.2173 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -16.345733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.3457 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = 3.096733 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.09673 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -43.329067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -43.3291 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -16.008933 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.0089 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -2.606133 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.60613 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -43.579933 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -43.5799 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -16.103267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.1033 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -2.835533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.83553 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -48.982067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.9821 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -18.383667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.3837 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -8.856000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.85600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -45.461000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.4610 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -16.367000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.3670 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -10.133867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.1339 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1857 SHOW: average of selected elements = -49.517000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -49.5170 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -10.467429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.4674 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -5.375643 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.37564 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1857 SHOW: average of selected elements = -47.920357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -47.9204 (real) CNSsolve> CNSsolve> do (x=$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 0.09 A apart NBONDS: found 72248 intra-atom interactions NBONDS: found 12 nonbonded violations %atoms " -67 -ILE -HG21" and " -67 -ILE -HD13" only 0.10 A apart %atoms " -92 -MET -HA " and " -92 -MET -HE1 " only 0.07 A apart %atoms " -112 -HIS -HN " and " -112 -HIS -HB1 " only 0.06 A apart NBONDS: found 70536 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 64382 intra-atom interactions NBONDS: found 66494 intra-atom interactions NBONDS: found 63214 intra-atom interactions NBONDS: found 64072 intra-atom interactions NBONDS: found 64166 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =0.10E+07 grad(E)=859.692 E(BOND)=255455.076 E(ANGL)=285618.975 | | E(VDW )=482422.899 | ------------------------------------------------------------------------------- NBONDS: found 64774 intra-atom interactions NBONDS: found 64949 intra-atom interactions NBONDS: found 65171 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =442774.976 grad(E)=520.554 E(BOND)=109056.480 E(ANGL)=67811.917 | | E(VDW )=265906.579 | ------------------------------------------------------------------------------- NBONDS: found 65214 intra-atom interactions NBONDS: found 65249 intra-atom interactions NBONDS: found 65304 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =393184.897 grad(E)=496.175 E(BOND)=105812.310 E(ANGL)=50513.280 | | E(VDW )=236859.307 | ------------------------------------------------------------------------------- NBONDS: found 65351 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =387519.718 grad(E)=492.818 E(BOND)=105779.519 E(ANGL)=48957.509 | | E(VDW )=232782.690 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0005 ----------------------- | Etotal =386405.599 grad(E)=490.747 E(BOND)=106092.778 E(ANGL)=48744.484 | | E(VDW )=231568.337 | ------------------------------------------------------------------------------- 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)=638479.368 E(kin)=829.475 temperature=303.792 | | Etotal =637649.893 grad(E)=665.037 E(BOND)=106092.778 E(ANGL)=48744.484 | | E(IMPR)=482812.632 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=363635.398 E(kin)=70432.395 temperature=25795.628 | | Etotal =293203.003 grad(E)=368.597 E(BOND)=50325.242 E(ANGL)=100281.235 | | E(IMPR)=142596.525 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.44867 0.10179 -19.80260 velocity [A/ps] : -0.10520 -0.14676 1.26826 ang. mom. [amu A/ps] :-374619.87460 303586.09597 112294.60940 kin. ener. [Kcal/mol] : 35.92823 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2748 NBONDS: found 65875 intra-atom interactions NBONDS: found 64699 intra-atom interactions NBONDS: found 64812 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =521674.944 grad(E)=516.668 E(BOND)=118833.827 E(ANGL)=64273.633 | | E(IMPR)=158305.433 E(VDW )=180262.051 | ------------------------------------------------------------------------------- NBONDS: found 65236 intra-atom interactions NBONDS: found 65124 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =453373.946 grad(E)=458.217 E(BOND)=94430.412 E(ANGL)=34575.102 | | E(IMPR)=139620.147 E(VDW )=184748.285 | ------------------------------------------------------------------------------- NBONDS: found 65180 intra-atom interactions NBONDS: found 65178 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =443655.859 grad(E)=454.669 E(BOND)=93767.516 E(ANGL)=31820.728 | | E(IMPR)=135678.626 E(VDW )=182388.989 | ------------------------------------------------------------------------------- NBONDS: found 65158 intra-atom interactions NBONDS: found 65167 intra-atom interactions NBONDS: found 65174 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =436377.905 grad(E)=453.932 E(BOND)=93163.595 E(ANGL)=30188.705 | | E(IMPR)=131024.613 E(VDW )=182000.991 | ------------------------------------------------------------------------------- NBONDS: found 65181 intra-atom interactions NBONDS: found 65162 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =429524.254 grad(E)=453.483 E(BOND)=92890.287 E(ANGL)=27658.690 | | E(IMPR)=126944.816 E(VDW )=182030.462 | ------------------------------------------------------------------------------- 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=430353.482 E(kin)=829.228 temperature=303.702 | | Etotal =429524.254 grad(E)=453.483 E(BOND)=92890.287 E(ANGL)=27658.690 | | E(IMPR)=126944.816 E(VDW )=182030.462 | ------------------------------------------------------------------------------- NBONDS: found 65183 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=429216.975 E(kin)=1173.293 temperature=429.715 | | Etotal =428043.682 grad(E)=454.409 E(BOND)=92893.851 E(ANGL)=28228.868 | | E(IMPR)=125668.597 E(VDW )=181252.366 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.43739 0.11075 -19.78813 velocity [A/ps] : -0.27261 0.11662 -0.14278 ang. mom. [amu A/ps] : 39609.14209 9923.93803 25824.81218 kin. ener. [Kcal/mol] : 2.37104 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 63068 intra-atom interactions NBONDS: found 64410 intra-atom interactions NBONDS: found 64277 intra-atom interactions NBONDS: found 64281 intra-atom interactions NBONDS: found 64438 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =87132.390 grad(E)=136.769 E(BOND)=8120.119 E(ANGL)=30038.763 | | E(IMPR)=48727.150 E(VDW )=246.359 | ------------------------------------------------------------------------------- NBONDS: found 64500 intra-atom interactions NBONDS: found 64457 intra-atom interactions NBONDS: found 64499 intra-atom interactions NBONDS: found 64500 intra-atom interactions NBONDS: found 64491 intra-atom interactions NBONDS: found 64521 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =45531.738 grad(E)=73.149 E(BOND)=2100.485 E(ANGL)=15865.317 | | E(IMPR)=27451.468 E(VDW )=114.469 | ------------------------------------------------------------------------------- NBONDS: found 64547 intra-atom interactions NBONDS: found 64550 intra-atom interactions NBONDS: found 64546 intra-atom interactions NBONDS: found 64534 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0005 ----------------------- | Etotal =8800.616 grad(E)=53.070 E(BOND)=553.935 E(ANGL)=5889.037 | | E(IMPR)=2280.749 E(VDW )=76.895 | ------------------------------------------------------------------------------- NBONDS: found 64551 intra-atom interactions NBONDS: found 64522 intra-atom interactions NBONDS: found 64511 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0006 ----------------------- | Etotal =86.066 grad(E)=8.332 E(BOND)=1.116 E(ANGL)=80.605 | | E(IMPR)=1.228 E(VDW )=3.117 | ------------------------------------------------------------------------------- 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)=921.585 E(kin)=835.519 temperature=306.006 | | Etotal =86.066 grad(E)=8.332 E(BOND)=1.116 E(ANGL)=80.605 | | E(IMPR)=1.228 E(VDW )=3.117 | ------------------------------------------------------------------------------- NBONDS: found 64498 intra-atom interactions NBONDS: found 64544 intra-atom interactions NBONDS: found 64546 intra-atom interactions NBONDS: found 64559 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=1499.973 E(kin)=903.340 temperature=330.845 | | Etotal =596.633 grad(E)=28.991 E(BOND)=119.422 E(ANGL)=383.760 | | E(IMPR)=79.297 E(VDW )=14.154 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.43977 0.11369 -19.79208 velocity [A/ps] : 0.03126 -0.01548 -0.10945 ang. mom. [amu A/ps] : 43.88508 5557.65623 -8859.52260 kin. ener. [Kcal/mol] : 0.28888 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 64529 intra-atom interactions NBONDS: found 64511 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =2351.040 grad(E)=14.343 E(BOND)=17.510 E(ANGL)=122.632 | | E(DIHE)=35.501 E(IMPR)=18.698 E(VDW )=2156.699 | ------------------------------------------------------------------------------- NBONDS: found 64454 intra-atom interactions --------------- cycle= 100 ------ stepsize= -0.0002 ----------------------- | Etotal =2255.671 grad(E)=13.799 E(BOND)=17.439 E(ANGL)=113.123 | | E(DIHE)=24.422 E(IMPR)=16.178 E(VDW )=2084.509 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0006 ----------------------- | Etotal =2236.595 grad(E)=13.697 E(BOND)=17.607 E(ANGL)=111.839 | | E(DIHE)=20.244 E(IMPR)=15.802 E(VDW )=2071.103 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0002 ----------------------- | Etotal =2228.522 grad(E)=13.679 E(BOND)=17.687 E(ANGL)=111.472 | | E(DIHE)=18.142 E(IMPR)=16.547 E(VDW )=2064.673 | ------------------------------------------------------------------------------- NBONDS: found 64504 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =2222.121 grad(E)=13.607 E(BOND)=17.604 E(ANGL)=110.471 | | E(DIHE)=16.576 E(IMPR)=15.896 E(VDW )=2061.575 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= -0.0002 ----------------------- | Etotal =2221.915 grad(E)=13.609 E(BOND)=17.626 E(ANGL)=110.387 | | E(DIHE)=16.570 E(IMPR)=15.944 E(VDW )=2061.388 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =2221.915 grad(E)=13.610 E(BOND)=17.624 E(ANGL)=110.391 | | E(DIHE)=16.573 E(IMPR)=15.943 E(VDW )=2061.384 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =2221.915 grad(E)=13.610 E(BOND)=17.624 E(ANGL)=110.391 | | E(DIHE)=16.572 E(IMPR)=15.943 E(VDW )=2061.384 | ------------------------------------------------------------------------------- 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)=3049.081 E(kin)=827.166 temperature=302.947 | | Etotal =2221.915 grad(E)=13.610 E(BOND)=17.624 E(ANGL)=110.391 | | E(DIHE)=16.572 E(IMPR)=15.943 E(VDW )=2061.384 | ------------------------------------------------------------------------------- NBONDS: found 64419 intra-atom interactions NBONDS: found 64445 intra-atom interactions NBONDS: found 64503 intra-atom interactions NBONDS: found 64440 intra-atom interactions NBONDS: found 64490 intra-atom interactions NBONDS: found 64438 intra-atom interactions NBONDS: found 64464 intra-atom interactions NBONDS: found 64450 intra-atom interactions NBONDS: found 64458 intra-atom interactions NBONDS: found 64455 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=3863.889 E(kin)=788.259 temperature=288.697 | | Etotal =3075.630 grad(E)=38.000 E(BOND)=242.704 E(ANGL)=577.846 | | E(DIHE)=24.109 E(IMPR)=126.226 E(VDW )=2104.744 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -20.12417 -0.14324 -20.72334 velocity [A/ps] : 0.19263 0.15125 -0.75429 ang. mom. [amu A/ps] : 7526.37280 1720.64253 -12617.59902 kin. ener. [Kcal/mol] : 0.71650 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= -0.0006 ----------------------- | Etotal =2227.567 grad(E)=13.601 E(BOND)=17.497 E(ANGL)=110.322 | | E(DIHE)=19.390 E(IMPR)=15.895 E(VDW )=2064.463 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =2222.590 grad(E)=13.621 E(BOND)=17.611 E(ANGL)=110.600 | | E(DIHE)=16.478 E(IMPR)=15.989 E(VDW )=2061.913 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =2221.981 grad(E)=13.618 E(BOND)=17.620 E(ANGL)=110.415 | | E(DIHE)=16.393 E(IMPR)=15.995 E(VDW )=2061.558 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =2221.950 grad(E)=13.616 E(BOND)=17.622 E(ANGL)=110.419 | | E(DIHE)=16.348 E(IMPR)=15.966 E(VDW )=2061.596 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= -0.0003 ----------------------- | Etotal =2221.948 grad(E)=13.614 E(BOND)=17.616 E(ANGL)=110.395 | | E(DIHE)=16.384 E(IMPR)=15.966 E(VDW )=2061.587 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= -0.0001 ----------------------- | Etotal =2221.948 grad(E)=13.614 E(BOND)=17.617 E(ANGL)=110.394 | | E(DIHE)=16.383 E(IMPR)=15.967 E(VDW )=2061.588 | ------------------------------------------------------------------------------- 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. ( 11 CD1 | 11 HD13) 1.058 1.080 -0.022 0.500 1000.000 ( 42 CA | 42 HA ) 1.056 1.080 -0.024 0.597 1000.000 ( 49 CA | 49 HA ) 1.059 1.080 -0.021 0.428 1000.000 ( 52 CG | 52 HG2 ) 1.060 1.080 -0.020 0.413 1000.000 ( 72 CG | 72 HG1 ) 1.057 1.080 -0.023 0.519 1000.000 Number of violations greater 0.020: 5 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= 0.590 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 = 38.284336 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_7.pdb opened. CNSsolve> else CNSsolve> write coordinates output=&coordinate_outfile end CNSsolve> end if CNSsolve> CNSsolve> stop HEAP: maximum use = 3317608 current use = 0 bytes HEAP: maximum overhead = 1504 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 3317608 bytes Maximum dynamic memory overhead: 1504 bytes Program started at: 14:14:36 on 22-Jan-2010 Program stopped at: 14:14:41 on 22-Jan-2010 CPU time used: 4.3373 seconds ============================================================