============================================================ | | | 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: 14:04:44 on 13-Sep-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_hr44.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_5.mtf"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="cnsPDB/sa_cns_5.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/HR4495E/cns/calc15/template_hr44.pdb opened. COOR>ATOM 1 N MET A 1 3.141 0.676 -2.111 1.00 11.32 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. %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. %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: 126 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 1980(MAXA= 200000) NBOND= 1999(MAXB= 200000) -> NTHETA= 3620(MAXT= 400000) NGRP= 128(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(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 1980 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 = "no") {* --- Apply possible CIS peptide patches --- *} EVALUATE: symbol $HAVECIS set to "no" (string) CNSsolve> if ( $HaveCis = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> !CISpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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/HR4495E/cns/calc15/template_hr44.pdb opened. COOR>ATOM 1 N MET A 1 3.141 0.676 -2.111 1.00 11.32 COOR>ATOM 2 H MET A 1 2.782 0.630 -1.200 1.00 11.41 %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 GLY H not found in molecular structure %READC-ERR: atom 2 GLY HA3 not found in molecular structure %READC-ERR: atom 3 HIS H not found in molecular structure %READC-ERR: atom 3 HIS HB3 not found in molecular structure %READC-ERR: atom 4 HIS H not found in molecular structure %READC-ERR: atom 4 HIS HB3 not found in molecular structure %READC-ERR: atom 5 HIS H not found in molecular structure %READC-ERR: atom 5 HIS HB3 not found in molecular structure %READC-ERR: atom 6 HIS H not found in molecular structure %READC-ERR: atom 6 HIS HB3 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 HIS H not found in molecular structure %READC-ERR: atom 8 HIS HB3 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 HIS H not found in molecular structure %READC-ERR: atom 10 HIS HB3 not found in molecular structure %READC-ERR: atom 11 MET H not found in molecular structure %READC-ERR: atom 11 MET HB3 not found in molecular structure %READC-ERR: atom 11 MET HG3 not found in molecular structure %READC-ERR: atom 12 ASN H not found in molecular structure %READC-ERR: atom 12 ASN HB3 not found in molecular structure %READC-ERR: atom 13 SER H not found in molecular structure %READC-ERR: atom 13 SER HB3 not found in molecular structure %READC-ERR: atom 14 ALA H not found in molecular structure %READC-ERR: atom 15 GLU H not found in molecular structure %READC-ERR: atom 15 GLU HB3 not found in molecular structure %READC-ERR: atom 15 GLU HG3 not found in molecular structure %READC-ERR: atom 16 GLN H not found in molecular structure %READC-ERR: atom 16 GLN HB3 not found in molecular structure %READC-ERR: atom 16 GLN HG3 not found in molecular structure %READC-ERR: atom 17 THR H not found in molecular structure %READC-ERR: atom 18 VAL H not found in molecular structure %READC-ERR: atom 19 THR H not found in molecular structure %READC-ERR: atom 20 TRP H not found in molecular structure %READC-ERR: atom 20 TRP HB3 not found in molecular structure %READC-ERR: atom 21 LEU H not found in molecular structure %READC-ERR: atom 21 LEU HB3 not found in molecular structure %READC-ERR: atom 22 ILE H not found in molecular structure %READC-ERR: atom 22 ILE HG13 not found in molecular structure %READC-ERR: atom 23 THR H not found in molecular structure %READC-ERR: atom 24 LEU H not found in molecular structure %READC-ERR: atom 24 LEU HB3 not found in molecular structure %READC-ERR: atom 25 GLY H not found in molecular structure %READC-ERR: atom 25 GLY HA3 not found in molecular structure %READC-ERR: atom 26 VAL H not found in molecular structure %READC-ERR: atom 27 LEU H not found in molecular structure %READC-ERR: atom 27 LEU HB3 not found in molecular structure %READC-ERR: atom 28 GLU H not found in molecular structure %READC-ERR: atom 28 GLU HB3 not found in molecular structure %READC-ERR: atom 28 GLU HG3 not found in molecular structure %READC-ERR: atom 29 SER H not found in molecular structure %READC-ERR: atom 29 SER HB3 not found in molecular structure %READC-ERR: atom 30 PRO HB3 not found in molecular structure %READC-ERR: atom 30 PRO HG3 not found in molecular structure %READC-ERR: atom 30 PRO HD3 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 LYS H not found in molecular structure %READC-ERR: atom 32 LYS HB3 not found in molecular structure %READC-ERR: atom 32 LYS HG3 not found in molecular structure %READC-ERR: atom 32 LYS HD3 not found in molecular structure %READC-ERR: atom 32 LYS HE3 not found in molecular structure %READC-ERR: atom 33 THR H not found in molecular structure %READC-ERR: atom 34 ILE H not found in molecular structure %READC-ERR: atom 34 ILE HG13 not found in molecular structure %READC-ERR: atom 35 SER H not found in molecular structure %READC-ERR: atom 35 SER HB3 not found in molecular structure %READC-ERR: atom 36 ASP H not found in molecular structure %READC-ERR: atom 36 ASP HB3 not found in molecular structure %READC-ERR: atom 37 PRO HB3 not found in molecular structure %READC-ERR: atom 37 PRO HG3 not found in molecular structure %READC-ERR: atom 37 PRO HD3 not found in molecular structure %READC-ERR: atom 38 GLU H not found in molecular structure %READC-ERR: atom 38 GLU HB3 not found in molecular structure %READC-ERR: atom 38 GLU HG3 not found in molecular structure %READC-ERR: atom 39 GLY H not found in molecular structure %READC-ERR: atom 39 GLY HA3 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 LEU H not found in molecular structure %READC-ERR: atom 41 LEU HB3 not found in molecular structure %READC-ERR: atom 42 GLN H not found in molecular structure %READC-ERR: atom 42 GLN HB3 not found in molecular structure %READC-ERR: atom 42 GLN HG3 not found in molecular structure %READC-ERR: atom 43 ALA H not found in molecular structure %READC-ERR: atom 44 SER H not found in molecular structure %READC-ERR: atom 44 SER HB3 not found in molecular structure %READC-ERR: atom 45 LEU H not found in molecular structure %READC-ERR: atom 45 LEU HB3 not found in molecular structure %READC-ERR: atom 46 LYS H not found in molecular structure %READC-ERR: atom 46 LYS HB3 not found in molecular structure %READC-ERR: atom 46 LYS HG3 not found in molecular structure %READC-ERR: atom 46 LYS HD3 not found in molecular structure %READC-ERR: atom 46 LYS HE3 not found in molecular structure %READC-ERR: atom 47 ASP H not found in molecular structure %READC-ERR: atom 47 ASP HB3 not found in molecular structure %READC-ERR: atom 48 GLY H not found in molecular structure %READC-ERR: atom 48 GLY HA3 not found in molecular structure %READC-ERR: atom 49 VAL H not found in molecular structure %READC-ERR: atom 50 VAL H 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 CYS H not found in molecular structure %READC-ERR: atom 52 CYS HB3 not found in molecular structure %READC-ERR: atom 53 ARG H not found in molecular structure %READC-ERR: atom 53 ARG HB3 not found in molecular structure %READC-ERR: atom 53 ARG HG3 not found in molecular structure %READC-ERR: atom 53 ARG HD3 not found in molecular structure %READC-ERR: atom 54 LEU H not found in molecular structure %READC-ERR: atom 54 LEU HB3 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 ARG H not found in molecular structure %READC-ERR: atom 57 ARG HB3 not found in molecular structure %READC-ERR: atom 57 ARG HG3 not found in molecular structure %READC-ERR: atom 57 ARG HD3 not found in molecular structure %READC-ERR: atom 58 LEU H not found in molecular structure %READC-ERR: atom 58 LEU HB3 not found in molecular structure %READC-ERR: atom 59 LEU H not found in molecular structure %READC-ERR: atom 59 LEU HB3 not found in molecular structure %READC-ERR: atom 60 PRO HB3 not found in molecular structure %READC-ERR: atom 60 PRO HG3 not found in molecular structure %READC-ERR: atom 60 PRO HD3 not found in molecular structure %READC-ERR: atom 61 GLY H not found in molecular structure %READC-ERR: atom 61 GLY HA3 not found in molecular structure %READC-ERR: atom 62 THR H not found in molecular structure %READC-ERR: atom 63 ILE H not found in molecular structure %READC-ERR: atom 63 ILE HG13 not found in molecular structure %READC-ERR: atom 64 GLU H not found in molecular structure %READC-ERR: atom 64 GLU HB3 not found in molecular structure %READC-ERR: atom 64 GLU HG3 not found in molecular structure %READC-ERR: atom 65 LYS H not found in molecular structure %READC-ERR: atom 65 LYS HB3 not found in molecular structure %READC-ERR: atom 65 LYS HG3 not found in molecular structure %READC-ERR: atom 65 LYS HD3 not found in molecular structure %READC-ERR: atom 65 LYS HE3 not found in molecular structure %READC-ERR: atom 66 VAL H not found in molecular structure %READC-ERR: atom 67 TYR H not found in molecular structure %READC-ERR: atom 67 TYR HB3 not found in molecular structure %READC-ERR: atom 68 PRO HB3 not found in molecular structure %READC-ERR: atom 68 PRO HG3 not found in molecular structure %READC-ERR: atom 68 PRO HD3 not found in molecular structure %READC-ERR: atom 69 GLU H not found in molecular structure %READC-ERR: atom 69 GLU HB3 not found in molecular structure %READC-ERR: atom 69 GLU HG3 not found in molecular structure %READC-ERR: atom 70 PRO HB3 not found in molecular structure %READC-ERR: atom 70 PRO HG3 not found in molecular structure %READC-ERR: atom 70 PRO HD3 not found in molecular structure %READC-ERR: atom 71 ARG H not found in molecular structure %READC-ERR: atom 71 ARG HB3 not found in molecular structure %READC-ERR: atom 71 ARG HG3 not found in molecular structure %READC-ERR: atom 71 ARG HD3 not found in molecular structure %READC-ERR: atom 72 SER H not found in molecular structure %READC-ERR: atom 72 SER HB3 not found in molecular structure %READC-ERR: atom 73 GLU H not found in molecular structure %READC-ERR: atom 73 GLU HB3 not found in molecular structure %READC-ERR: atom 73 GLU HG3 not found in molecular structure %READC-ERR: atom 74 SER H not found in molecular structure %READC-ERR: atom 74 SER HB3 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 CYS H not found in molecular structure %READC-ERR: atom 76 CYS HB3 not found in molecular structure %READC-ERR: atom 77 LEU H not found in molecular structure %READC-ERR: atom 77 LEU HB3 not found in molecular structure %READC-ERR: atom 78 SER H not found in molecular structure %READC-ERR: atom 78 SER HB3 not found in molecular structure %READC-ERR: atom 79 ASN H not found in molecular structure %READC-ERR: atom 79 ASN HB3 not found in molecular structure %READC-ERR: atom 80 ILE H not found in molecular structure %READC-ERR: atom 80 ILE HG13 not found in molecular structure %READC-ERR: atom 81 ARG H not found in molecular structure %READC-ERR: atom 81 ARG HB3 not found in molecular structure %READC-ERR: atom 81 ARG HG3 not found in molecular structure %READC-ERR: atom 81 ARG HD3 not found in molecular structure %READC-ERR: atom 82 GLU H not found in molecular structure %READC-ERR: atom 82 GLU HB3 not found in molecular structure %READC-ERR: atom 82 GLU HG3 not found in molecular structure %READC-ERR: atom 83 PHE H not found in molecular structure %READC-ERR: atom 83 PHE HB3 not found in molecular structure %READC-ERR: atom 84 LEU H not found in molecular structure %READC-ERR: atom 84 LEU HB3 not found in molecular structure %READC-ERR: atom 85 ARG H not found in molecular structure %READC-ERR: atom 85 ARG HB3 not found in molecular structure %READC-ERR: atom 85 ARG HG3 not found in molecular structure %READC-ERR: atom 85 ARG HD3 not found in molecular structure %READC-ERR: atom 86 GLY H not found in molecular structure %READC-ERR: atom 86 GLY HA3 not found in molecular structure %READC-ERR: atom 87 CYS H not found in molecular structure %READC-ERR: atom 87 CYS HB3 not found in molecular structure %READC-ERR: atom 88 GLY H not found in molecular structure %READC-ERR: atom 88 GLY HA3 not found in molecular structure %READC-ERR: atom 89 ALA H not found in molecular structure %READC-ERR: atom 90 SER H not found in molecular structure %READC-ERR: atom 90 SER HB3 not found in molecular structure %READC-ERR: atom 91 LEU H not found in molecular structure %READC-ERR: atom 91 LEU HB3 not found in molecular structure %READC-ERR: atom 92 ARG H not found in molecular structure %READC-ERR: atom 92 ARG HB3 not found in molecular structure %READC-ERR: atom 92 ARG HG3 not found in molecular structure %READC-ERR: atom 92 ARG HD3 not found in molecular structure %READC-ERR: atom 93 LEU H not found in molecular structure %READC-ERR: atom 93 LEU HB3 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 THR H not found in molecular structure %READC-ERR: atom 96 PHE H not found in molecular structure %READC-ERR: atom 96 PHE HB3 not found in molecular structure %READC-ERR: atom 97 ASP H not found in molecular structure %READC-ERR: atom 97 ASP HB3 not found in molecular structure %READC-ERR: atom 98 ALA H not found in molecular structure %READC-ERR: atom 99 ASN H not found in molecular structure %READC-ERR: atom 99 ASN HB3 not found in molecular structure %READC-ERR: atom 100 ASP H not found in molecular structure %READC-ERR: atom 100 ASP HB3 not found in molecular structure %READC-ERR: atom 101 LEU H not found in molecular structure %READC-ERR: atom 101 LEU HB3 not found in molecular structure %READC-ERR: atom 102 TYR H not found in molecular structure %READC-ERR: atom 102 TYR HB3 not found in molecular structure %READC-ERR: atom 103 GLN H not found in molecular structure %READC-ERR: atom 103 GLN HB3 not found in molecular structure %READC-ERR: atom 103 GLN HG3 not found in molecular structure %READC-ERR: atom 104 GLY H not found in molecular structure %READC-ERR: atom 104 GLY HA3 not found in molecular structure %READC-ERR: atom 105 GLN H not found in molecular structure %READC-ERR: atom 105 GLN HB3 not found in molecular structure %READC-ERR: atom 105 GLN HG3 not found in molecular structure %READC-ERR: atom 106 ASN H not found in molecular structure %READC-ERR: atom 106 ASN HB3 not found in molecular structure %READC-ERR: atom 107 PHE H not found in molecular structure %READC-ERR: atom 107 PHE 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 LYS H not found in molecular structure %READC-ERR: atom 109 LYS HB3 not found in molecular structure %READC-ERR: atom 109 LYS HG3 not found in molecular structure %READC-ERR: atom 109 LYS HD3 not found in molecular structure %READC-ERR: atom 109 LYS HE3 not found in molecular structure %READC-ERR: atom 110 VAL H not found in molecular structure %READC-ERR: atom 111 LEU H not found in molecular structure %READC-ERR: atom 111 LEU HB3 not found in molecular structure %READC-ERR: atom 112 SER H not found in molecular structure %READC-ERR: atom 112 SER HB3 not found in molecular structure %READC-ERR: atom 113 SER H not found in molecular structure %READC-ERR: atom 113 SER HB3 not found in molecular structure %READC-ERR: atom 114 LEU H not found in molecular structure %READC-ERR: atom 114 LEU HB3 not found in molecular structure %READC-ERR: atom 115 VAL H not found in molecular structure %READC-ERR: atom 116 THR H not found in molecular structure %READC-ERR: atom 117 LEU H not found in molecular structure %READC-ERR: atom 117 LEU HB3 not found in molecular structure %READC-ERR: atom 118 ASN H not found in molecular structure %READC-ERR: atom 118 ASN HB3 not found in molecular structure %READC-ERR: atom 119 LYS H not found in molecular structure %READC-ERR: atom 119 LYS HB3 not found in molecular structure %READC-ERR: atom 119 LYS HG3 not found in molecular structure %READC-ERR: atom 119 LYS HD3 not found in molecular structure %READC-ERR: atom 119 LYS HE3 not found in molecular structure %READC-ERR: atom 120 VAL H not found in molecular structure %READC-ERR: atom 121 THR H not found in molecular structure %READC-ERR: atom 122 ALA H not found in molecular structure %READC-ERR: atom 123 ASP H not found in molecular structure %READC-ERR: atom 123 ASP HB3 not found in molecular structure %READC-ERR: atom 124 ILE H not found in molecular structure %READC-ERR: atom 124 ILE HG13 not found in molecular structure %READC-ERR: atom 125 GLY H not found in molecular structure %READC-ERR: atom 125 GLY HA3 not found in molecular structure %READC-ERR: atom 126 LEU H not found in molecular structure %READC-ERR: atom 126 LEU HB3 not found in molecular structure %READC-ERR: atom 126 LEU O not found in molecular structure CNSsolve> set echo=off end SELRPN: 2 atoms have been selected out of 1980 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 ( GLY 2 N ) 20.000 ( GLY 2 N ) ( GLY 2 N ) 2 ( GLY 2 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 2 C ) ( GLY 2 C ) 2 ( GLY 2 C ) GLY SHOW: sum over selected elements = 1.000000 ( HIS 3 N ) 27.000 ( HIS 3 N ) ( HIS 3 N ) 3 ( HIS 3 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 3 C ) ( HIS 3 C ) 3 ( HIS 3 C ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 4 N ) 45.000 ( HIS 4 N ) ( HIS 4 N ) 4 ( HIS 4 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 4 C ) ( HIS 4 C ) 4 ( HIS 4 C ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 5 N ) 63.000 ( HIS 5 N ) ( HIS 5 N ) 5 ( HIS 5 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 5 C ) ( HIS 5 C ) 5 ( HIS 5 C ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 6 N ) 81.000 ( HIS 6 N ) ( HIS 6 N ) 6 ( HIS 6 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 6 C ) ( HIS 6 C ) 6 ( HIS 6 C ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 7 N ) 99.000 ( 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 ( HIS 8 N ) 117.00 ( HIS 8 N ) ( HIS 8 N ) 8 ( HIS 8 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 8 C ) ( HIS 8 C ) 8 ( HIS 8 C ) HIS SHOW: sum over selected elements = 1.000000 ( SER 9 N ) 135.00 ( 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 ( HIS 10 N ) 146.00 ( HIS 10 N ) ( HIS 10 N ) 10 ( HIS 10 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 10 C ) ( HIS 10 C ) 10 ( HIS 10 C ) HIS SHOW: sum over selected elements = 1.000000 ( MET 11 N ) 164.00 ( MET 11 N ) ( MET 11 N ) 11 ( MET 11 N ) MET SHOW: sum over selected elements = 1.000000 ( MET 11 C ) ( MET 11 C ) 11 ( MET 11 C ) MET SHOW: sum over selected elements = 1.000000 ( ASN 12 N ) 181.00 ( ASN 12 N ) ( ASN 12 N ) 12 ( ASN 12 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 12 C ) ( ASN 12 C ) 12 ( ASN 12 C ) ASN SHOW: sum over selected elements = 1.000000 ( SER 13 N ) 195.00 ( SER 13 N ) ( SER 13 N ) 13 ( SER 13 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 13 C ) ( SER 13 C ) 13 ( SER 13 C ) SER SHOW: sum over selected elements = 1.000000 ( ALA 14 N ) 206.00 ( ALA 14 N ) ( ALA 14 N ) 14 ( ALA 14 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 14 C ) ( ALA 14 C ) 14 ( ALA 14 C ) ALA SHOW: sum over selected elements = 1.000000 ( GLU 15 N ) 216.00 ( GLU 15 N ) ( GLU 15 N ) 15 ( GLU 15 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 15 C ) ( GLU 15 C ) 15 ( GLU 15 C ) GLU SHOW: sum over selected elements = 1.000000 ( GLN 16 N ) 231.00 ( GLN 16 N ) ( GLN 16 N ) 16 ( GLN 16 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 16 C ) ( GLN 16 C ) 16 ( GLN 16 C ) GLN SHOW: sum over selected elements = 1.000000 ( THR 17 N ) 248.00 ( THR 17 N ) ( THR 17 N ) 17 ( THR 17 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 17 C ) ( THR 17 C ) 17 ( THR 17 C ) THR SHOW: sum over selected elements = 1.000000 ( VAL 18 N ) 262.00 ( VAL 18 N ) ( VAL 18 N ) 18 ( VAL 18 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 18 C ) ( VAL 18 C ) 18 ( VAL 18 C ) VAL SHOW: sum over selected elements = 1.000000 ( THR 19 N ) 278.00 ( THR 19 N ) ( THR 19 N ) 19 ( THR 19 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 19 C ) ( THR 19 C ) 19 ( THR 19 C ) THR SHOW: sum over selected elements = 1.000000 ( TRP 20 N ) 292.00 ( TRP 20 N ) ( TRP 20 N ) 20 ( TRP 20 N ) TRP SHOW: sum over selected elements = 1.000000 ( TRP 20 C ) ( TRP 20 C ) 20 ( TRP 20 C ) TRP SHOW: sum over selected elements = 1.000000 ( LEU 21 N ) 316.00 ( LEU 21 N ) ( LEU 21 N ) 21 ( LEU 21 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 21 C ) ( LEU 21 C ) 21 ( LEU 21 C ) LEU SHOW: sum over selected elements = 1.000000 ( ILE 22 N ) 335.00 ( ILE 22 N ) ( ILE 22 N ) 22 ( ILE 22 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 22 C ) ( ILE 22 C ) 22 ( ILE 22 C ) ILE SHOW: sum over selected elements = 1.000000 ( THR 23 N ) 354.00 ( THR 23 N ) ( THR 23 N ) 23 ( THR 23 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 23 C ) ( THR 23 C ) 23 ( THR 23 C ) THR SHOW: sum over selected elements = 1.000000 ( LEU 24 N ) 368.00 ( LEU 24 N ) ( LEU 24 N ) 24 ( LEU 24 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 24 C ) ( LEU 24 C ) 24 ( LEU 24 C ) LEU SHOW: sum over selected elements = 1.000000 ( GLY 25 N ) 387.00 ( GLY 25 N ) ( GLY 25 N ) 25 ( GLY 25 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 25 C ) ( GLY 25 C ) 25 ( GLY 25 C ) GLY SHOW: sum over selected elements = 1.000000 ( VAL 26 N ) 394.00 ( VAL 26 N ) ( VAL 26 N ) 26 ( VAL 26 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 26 C ) ( VAL 26 C ) 26 ( VAL 26 C ) VAL SHOW: sum over selected elements = 1.000000 ( LEU 27 N ) 410.00 ( LEU 27 N ) ( LEU 27 N ) 27 ( LEU 27 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 27 C ) ( LEU 27 C ) 27 ( LEU 27 C ) LEU SHOW: sum over selected elements = 1.000000 ( GLU 28 N ) 429.00 ( GLU 28 N ) ( GLU 28 N ) 28 ( GLU 28 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 28 C ) ( GLU 28 C ) 28 ( GLU 28 C ) GLU SHOW: sum over selected elements = 1.000000 ( SER 29 N ) 444.00 ( SER 29 N ) ( SER 29 N ) 29 ( SER 29 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 29 C ) ( SER 29 C ) 29 ( SER 29 C ) SER SHOW: sum over selected elements = 1.000000 ( PRO 30 N ) 455.00 ( PRO 30 N ) ( PRO 30 N ) 30 ( PRO 30 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 30 C ) ( PRO 30 C ) 30 ( PRO 30 C ) PRO SHOW: sum over selected elements = 1.000000 ( LYS 31 N ) 469.00 ( 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 ( LYS 32 N ) 491.00 ( LYS 32 N ) ( LYS 32 N ) 32 ( LYS 32 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 32 C ) ( LYS 32 C ) 32 ( LYS 32 C ) LYS SHOW: sum over selected elements = 1.000000 ( THR 33 N ) 513.00 ( 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 ( ILE 34 N ) 527.00 ( ILE 34 N ) ( ILE 34 N ) 34 ( ILE 34 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 34 C ) ( ILE 34 C ) 34 ( ILE 34 C ) ILE SHOW: sum over selected elements = 1.000000 ( SER 35 N ) 546.00 ( SER 35 N ) ( SER 35 N ) 35 ( SER 35 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 35 C ) ( SER 35 C ) 35 ( SER 35 C ) SER SHOW: sum over selected elements = 1.000000 ( ASP 36 N ) 557.00 ( ASP 36 N ) ( ASP 36 N ) 36 ( ASP 36 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 36 C ) ( ASP 36 C ) 36 ( ASP 36 C ) ASP SHOW: sum over selected elements = 1.000000 ( PRO 37 N ) 569.00 ( PRO 37 N ) ( PRO 37 N ) 37 ( PRO 37 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 37 C ) ( PRO 37 C ) 37 ( PRO 37 C ) PRO SHOW: sum over selected elements = 1.000000 ( GLU 38 N ) 583.00 ( GLU 38 N ) ( GLU 38 N ) 38 ( GLU 38 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 38 C ) ( GLU 38 C ) 38 ( GLU 38 C ) GLU SHOW: sum over selected elements = 1.000000 ( GLY 39 N ) 598.00 ( GLY 39 N ) ( GLY 39 N ) 39 ( GLY 39 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 39 C ) ( GLY 39 C ) 39 ( GLY 39 C ) GLY SHOW: sum over selected elements = 1.000000 ( PHE 40 N ) 605.00 ( 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 ( LEU 41 N ) 625.00 ( LEU 41 N ) ( LEU 41 N ) 41 ( LEU 41 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 41 C ) ( LEU 41 C ) 41 ( LEU 41 C ) LEU SHOW: sum over selected elements = 1.000000 ( GLN 42 N ) 644.00 ( GLN 42 N ) ( GLN 42 N ) 42 ( GLN 42 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 42 C ) ( GLN 42 C ) 42 ( GLN 42 C ) GLN SHOW: sum over selected elements = 1.000000 ( ALA 43 N ) 661.00 ( ALA 43 N ) ( ALA 43 N ) 43 ( ALA 43 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 43 C ) ( ALA 43 C ) 43 ( ALA 43 C ) ALA SHOW: sum over selected elements = 1.000000 ( SER 44 N ) 671.00 ( SER 44 N ) ( SER 44 N ) 44 ( SER 44 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 44 C ) ( SER 44 C ) 44 ( SER 44 C ) SER SHOW: sum over selected elements = 1.000000 ( LEU 45 N ) 682.00 ( LEU 45 N ) ( LEU 45 N ) 45 ( LEU 45 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 45 C ) ( LEU 45 C ) 45 ( LEU 45 C ) LEU SHOW: sum over selected elements = 1.000000 ( LYS 46 N ) 701.00 ( LYS 46 N ) ( LYS 46 N ) 46 ( LYS 46 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 46 C ) ( LYS 46 C ) 46 ( LYS 46 C ) LYS SHOW: sum over selected elements = 1.000000 ( ASP 47 N ) 723.00 ( ASP 47 N ) ( ASP 47 N ) 47 ( ASP 47 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 47 C ) ( ASP 47 C ) 47 ( ASP 47 C ) ASP SHOW: sum over selected elements = 1.000000 ( GLY 48 N ) 735.00 ( GLY 48 N ) ( GLY 48 N ) 48 ( GLY 48 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 48 C ) ( GLY 48 C ) 48 ( GLY 48 C ) GLY SHOW: sum over selected elements = 1.000000 ( VAL 49 N ) 742.00 ( VAL 49 N ) ( VAL 49 N ) 49 ( VAL 49 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 49 C ) ( VAL 49 C ) 49 ( VAL 49 C ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 50 N ) 758.00 ( VAL 50 N ) ( VAL 50 N ) 50 ( VAL 50 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 50 C ) ( VAL 50 C ) 50 ( VAL 50 C ) VAL SHOW: sum over selected elements = 1.000000 ( LEU 51 N ) 774.00 ( 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 ( CYS 52 N ) 793.00 ( CYS 52 N ) ( CYS 52 N ) 52 ( CYS 52 N ) CYS SHOW: sum over selected elements = 1.000000 ( CYS 52 C ) ( CYS 52 C ) 52 ( CYS 52 C ) CYS SHOW: sum over selected elements = 1.000000 ( ARG 53 N ) 804.00 ( ARG 53 N ) ( ARG 53 N ) 53 ( ARG 53 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 53 C ) ( ARG 53 C ) 53 ( ARG 53 C ) ARG SHOW: sum over selected elements = 1.000000 ( LEU 54 N ) 828.00 ( LEU 54 N ) ( LEU 54 N ) 54 ( LEU 54 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 54 C ) ( LEU 54 C ) 54 ( LEU 54 C ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 55 N ) 847.00 ( 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 ) 866.00 ( 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 ( ARG 57 N ) 881.00 ( ARG 57 N ) ( ARG 57 N ) 57 ( ARG 57 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 57 C ) ( ARG 57 C ) 57 ( ARG 57 C ) ARG SHOW: sum over selected elements = 1.000000 ( LEU 58 N ) 905.00 ( LEU 58 N ) ( LEU 58 N ) 58 ( LEU 58 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 58 C ) ( LEU 58 C ) 58 ( LEU 58 C ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 59 N ) 924.00 ( LEU 59 N ) ( LEU 59 N ) 59 ( LEU 59 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 59 C ) ( LEU 59 C ) 59 ( LEU 59 C ) LEU SHOW: sum over selected elements = 1.000000 ( PRO 60 N ) 943.00 ( PRO 60 N ) ( PRO 60 N ) 60 ( PRO 60 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 60 C ) ( PRO 60 C ) 60 ( PRO 60 C ) PRO SHOW: sum over selected elements = 1.000000 ( GLY 61 N ) 957.00 ( GLY 61 N ) ( GLY 61 N ) 61 ( GLY 61 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 61 C ) ( GLY 61 C ) 61 ( GLY 61 C ) GLY SHOW: sum over selected elements = 1.000000 ( THR 62 N ) 964.00 ( THR 62 N ) ( THR 62 N ) 62 ( THR 62 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 62 C ) ( THR 62 C ) 62 ( THR 62 C ) THR SHOW: sum over selected elements = 1.000000 ( ILE 63 N ) 978.00 ( ILE 63 N ) ( ILE 63 N ) 63 ( ILE 63 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 63 C ) ( ILE 63 C ) 63 ( ILE 63 C ) ILE SHOW: sum over selected elements = 1.000000 ( GLU 64 N ) 997.00 ( GLU 64 N ) ( GLU 64 N ) 64 ( GLU 64 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 64 C ) ( GLU 64 C ) 64 ( GLU 64 C ) GLU SHOW: sum over selected elements = 1.000000 ( LYS 65 N ) 1012.0 ( LYS 65 N ) ( LYS 65 N ) 65 ( LYS 65 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 65 C ) ( LYS 65 C ) 65 ( LYS 65 C ) LYS SHOW: sum over selected elements = 1.000000 ( VAL 66 N ) 1034.0 ( VAL 66 N ) ( VAL 66 N ) 66 ( VAL 66 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 66 C ) ( VAL 66 C ) 66 ( VAL 66 C ) VAL SHOW: sum over selected elements = 1.000000 ( TYR 67 N ) 1050.0 ( TYR 67 N ) ( TYR 67 N ) 67 ( TYR 67 N ) TYR SHOW: sum over selected elements = 1.000000 ( TYR 67 C ) ( TYR 67 C ) 67 ( TYR 67 C ) TYR SHOW: sum over selected elements = 1.000000 ( PRO 68 N ) 1071.0 ( PRO 68 N ) ( PRO 68 N ) 68 ( PRO 68 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 68 C ) ( PRO 68 C ) 68 ( PRO 68 C ) PRO SHOW: sum over selected elements = 1.000000 ( GLU 69 N ) 1085.0 ( GLU 69 N ) ( GLU 69 N ) 69 ( GLU 69 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 69 C ) ( GLU 69 C ) 69 ( GLU 69 C ) GLU SHOW: sum over selected elements = 1.000000 ( PRO 70 N ) 1100.0 ( PRO 70 N ) ( PRO 70 N ) 70 ( PRO 70 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 70 C ) ( PRO 70 C ) 70 ( PRO 70 C ) PRO SHOW: sum over selected elements = 1.000000 ( ARG 71 N ) 1114.0 ( ARG 71 N ) ( ARG 71 N ) 71 ( ARG 71 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 71 C ) ( ARG 71 C ) 71 ( ARG 71 C ) ARG SHOW: sum over selected elements = 1.000000 ( SER 72 N ) 1138.0 ( SER 72 N ) ( SER 72 N ) 72 ( SER 72 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 72 C ) ( SER 72 C ) 72 ( SER 72 C ) SER SHOW: sum over selected elements = 1.000000 ( GLU 73 N ) 1149.0 ( GLU 73 N ) ( GLU 73 N ) 73 ( GLU 73 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 73 C ) ( GLU 73 C ) 73 ( GLU 73 C ) GLU SHOW: sum over selected elements = 1.000000 ( SER 74 N ) 1164.0 ( SER 74 N ) ( SER 74 N ) 74 ( SER 74 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 74 C ) ( SER 74 C ) 74 ( SER 74 C ) SER SHOW: sum over selected elements = 1.000000 ( GLU 75 N ) 1175.0 ( 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 ( CYS 76 N ) 1190.0 ( CYS 76 N ) ( CYS 76 N ) 76 ( CYS 76 N ) CYS SHOW: sum over selected elements = 1.000000 ( CYS 76 C ) ( CYS 76 C ) 76 ( CYS 76 C ) CYS SHOW: sum over selected elements = 1.000000 ( LEU 77 N ) 1201.0 ( LEU 77 N ) ( LEU 77 N ) 77 ( LEU 77 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 77 C ) ( LEU 77 C ) 77 ( LEU 77 C ) LEU SHOW: sum over selected elements = 1.000000 ( SER 78 N ) 1220.0 ( SER 78 N ) ( SER 78 N ) 78 ( SER 78 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 78 C ) ( SER 78 C ) 78 ( SER 78 C ) SER SHOW: sum over selected elements = 1.000000 ( ASN 79 N ) 1231.0 ( ASN 79 N ) ( ASN 79 N ) 79 ( ASN 79 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 79 C ) ( ASN 79 C ) 79 ( ASN 79 C ) ASN SHOW: sum over selected elements = 1.000000 ( ILE 80 N ) 1245.0 ( ILE 80 N ) ( ILE 80 N ) 80 ( ILE 80 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 80 C ) ( ILE 80 C ) 80 ( ILE 80 C ) ILE SHOW: sum over selected elements = 1.000000 ( ARG 81 N ) 1264.0 ( ARG 81 N ) ( ARG 81 N ) 81 ( ARG 81 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 81 C ) ( ARG 81 C ) 81 ( ARG 81 C ) ARG SHOW: sum over selected elements = 1.000000 ( GLU 82 N ) 1288.0 ( GLU 82 N ) ( GLU 82 N ) 82 ( GLU 82 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 82 C ) ( GLU 82 C ) 82 ( GLU 82 C ) GLU SHOW: sum over selected elements = 1.000000 ( PHE 83 N ) 1303.0 ( PHE 83 N ) ( PHE 83 N ) 83 ( PHE 83 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 83 C ) ( PHE 83 C ) 83 ( PHE 83 C ) PHE SHOW: sum over selected elements = 1.000000 ( LEU 84 N ) 1323.0 ( LEU 84 N ) ( LEU 84 N ) 84 ( LEU 84 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 84 C ) ( LEU 84 C ) 84 ( LEU 84 C ) LEU SHOW: sum over selected elements = 1.000000 ( ARG 85 N ) 1342.0 ( ARG 85 N ) ( ARG 85 N ) 85 ( ARG 85 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 85 C ) ( ARG 85 C ) 85 ( ARG 85 C ) ARG SHOW: sum over selected elements = 1.000000 ( GLY 86 N ) 1366.0 ( GLY 86 N ) ( GLY 86 N ) 86 ( GLY 86 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 86 C ) ( GLY 86 C ) 86 ( GLY 86 C ) GLY SHOW: sum over selected elements = 1.000000 ( CYS 87 N ) 1373.0 ( CYS 87 N ) ( CYS 87 N ) 87 ( CYS 87 N ) CYS SHOW: sum over selected elements = 1.000000 ( CYS 87 C ) ( CYS 87 C ) 87 ( CYS 87 C ) CYS SHOW: sum over selected elements = 1.000000 ( GLY 88 N ) 1384.0 ( GLY 88 N ) ( GLY 88 N ) 88 ( GLY 88 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 88 C ) ( GLY 88 C ) 88 ( GLY 88 C ) GLY SHOW: sum over selected elements = 1.000000 ( ALA 89 N ) 1391.0 ( ALA 89 N ) ( ALA 89 N ) 89 ( ALA 89 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 89 C ) ( ALA 89 C ) 89 ( ALA 89 C ) ALA SHOW: sum over selected elements = 1.000000 ( SER 90 N ) 1401.0 ( SER 90 N ) ( SER 90 N ) 90 ( SER 90 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 90 C ) ( SER 90 C ) 90 ( SER 90 C ) SER SHOW: sum over selected elements = 1.000000 ( LEU 91 N ) 1412.0 ( LEU 91 N ) ( LEU 91 N ) 91 ( LEU 91 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 91 C ) ( LEU 91 C ) 91 ( LEU 91 C ) LEU SHOW: sum over selected elements = 1.000000 ( ARG 92 N ) 1431.0 ( ARG 92 N ) ( ARG 92 N ) 92 ( ARG 92 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 92 C ) ( ARG 92 C ) 92 ( ARG 92 C ) ARG SHOW: sum over selected elements = 1.000000 ( LEU 93 N ) 1455.0 ( LEU 93 N ) ( LEU 93 N ) 93 ( LEU 93 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 93 C ) ( LEU 93 C ) 93 ( LEU 93 C ) LEU SHOW: sum over selected elements = 1.000000 ( GLU 94 N ) 1474.0 ( 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 ( THR 95 N ) 1489.0 ( THR 95 N ) ( THR 95 N ) 95 ( THR 95 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 95 C ) ( THR 95 C ) 95 ( THR 95 C ) THR SHOW: sum over selected elements = 1.000000 ( PHE 96 N ) 1503.0 ( PHE 96 N ) ( PHE 96 N ) 96 ( PHE 96 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 96 C ) ( PHE 96 C ) 96 ( PHE 96 C ) PHE SHOW: sum over selected elements = 1.000000 ( ASP 97 N ) 1523.0 ( ASP 97 N ) ( ASP 97 N ) 97 ( ASP 97 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 97 C ) ( ASP 97 C ) 97 ( ASP 97 C ) ASP SHOW: sum over selected elements = 1.000000 ( ALA 98 N ) 1535.0 ( ALA 98 N ) ( ALA 98 N ) 98 ( ALA 98 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 98 C ) ( ALA 98 C ) 98 ( ALA 98 C ) ALA SHOW: sum over selected elements = 1.000000 ( ASN 99 N ) 1545.0 ( ASN 99 N ) ( ASN 99 N ) 99 ( ASN 99 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 99 C ) ( ASN 99 C ) 99 ( ASN 99 C ) ASN SHOW: sum over selected elements = 1.000000 ( ASP 100 N ) 1559.0 ( ASP 100 N ) ( ASP 100 N ) 100 ( ASP 100 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 100 C ) ( ASP 100 C ) 100 ( ASP 100 C ) ASP SHOW: sum over selected elements = 1.000000 ( LEU 101 N ) 1571.0 ( LEU 101 N ) ( LEU 101 N ) 101 ( LEU 101 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 101 C ) ( LEU 101 C ) 101 ( LEU 101 C ) LEU SHOW: sum over selected elements = 1.000000 ( TYR 102 N ) 1590.0 ( TYR 102 N ) ( TYR 102 N ) 102 ( TYR 102 N ) TYR SHOW: sum over selected elements = 1.000000 ( TYR 102 C ) ( TYR 102 C ) 102 ( TYR 102 C ) TYR SHOW: sum over selected elements = 1.000000 ( GLN 103 N ) 1611.0 ( GLN 103 N ) ( GLN 103 N ) 103 ( GLN 103 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 103 C ) ( GLN 103 C ) 103 ( GLN 103 C ) GLN SHOW: sum over selected elements = 1.000000 ( GLY 104 N ) 1628.0 ( GLY 104 N ) ( GLY 104 N ) 104 ( GLY 104 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 104 C ) ( GLY 104 C ) 104 ( GLY 104 C ) GLY SHOW: sum over selected elements = 1.000000 ( GLN 105 N ) 1635.0 ( GLN 105 N ) ( GLN 105 N ) 105 ( GLN 105 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 105 C ) ( GLN 105 C ) 105 ( GLN 105 C ) GLN SHOW: sum over selected elements = 1.000000 ( ASN 106 N ) 1652.0 ( ASN 106 N ) ( ASN 106 N ) 106 ( ASN 106 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 106 C ) ( ASN 106 C ) 106 ( ASN 106 C ) ASN SHOW: sum over selected elements = 1.000000 ( PHE 107 N ) 1666.0 ( PHE 107 N ) ( PHE 107 N ) 107 ( PHE 107 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 107 C ) ( PHE 107 C ) 107 ( PHE 107 C ) PHE SHOW: sum over selected elements = 1.000000 ( ASN 108 N ) 1686.0 ( 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 ( LYS 109 N ) 1700.0 ( LYS 109 N ) ( LYS 109 N ) 109 ( LYS 109 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 109 C ) ( LYS 109 C ) 109 ( LYS 109 C ) LYS SHOW: sum over selected elements = 1.000000 ( VAL 110 N ) 1722.0 ( VAL 110 N ) ( VAL 110 N ) 110 ( VAL 110 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 110 C ) ( VAL 110 C ) 110 ( VAL 110 C ) VAL SHOW: sum over selected elements = 1.000000 ( LEU 111 N ) 1738.0 ( LEU 111 N ) ( LEU 111 N ) 111 ( LEU 111 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 111 C ) ( LEU 111 C ) 111 ( LEU 111 C ) LEU SHOW: sum over selected elements = 1.000000 ( SER 112 N ) 1757.0 ( SER 112 N ) ( SER 112 N ) 112 ( SER 112 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 112 C ) ( SER 112 C ) 112 ( SER 112 C ) SER SHOW: sum over selected elements = 1.000000 ( SER 113 N ) 1768.0 ( SER 113 N ) ( SER 113 N ) 113 ( SER 113 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 113 C ) ( SER 113 C ) 113 ( SER 113 C ) SER SHOW: sum over selected elements = 1.000000 ( LEU 114 N ) 1779.0 ( LEU 114 N ) ( LEU 114 N ) 114 ( LEU 114 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 114 C ) ( LEU 114 C ) 114 ( LEU 114 C ) LEU SHOW: sum over selected elements = 1.000000 ( VAL 115 N ) 1798.0 ( VAL 115 N ) ( VAL 115 N ) 115 ( VAL 115 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 115 C ) ( VAL 115 C ) 115 ( VAL 115 C ) VAL SHOW: sum over selected elements = 1.000000 ( THR 116 N ) 1814.0 ( THR 116 N ) ( THR 116 N ) 116 ( THR 116 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 116 C ) ( THR 116 C ) 116 ( THR 116 C ) THR SHOW: sum over selected elements = 1.000000 ( LEU 117 N ) 1828.0 ( LEU 117 N ) ( LEU 117 N ) 117 ( LEU 117 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 117 C ) ( LEU 117 C ) 117 ( LEU 117 C ) LEU SHOW: sum over selected elements = 1.000000 ( ASN 118 N ) 1847.0 ( ASN 118 N ) ( ASN 118 N ) 118 ( ASN 118 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 118 C ) ( ASN 118 C ) 118 ( ASN 118 C ) ASN SHOW: sum over selected elements = 1.000000 ( LYS 119 N ) 1861.0 ( LYS 119 N ) ( LYS 119 N ) 119 ( LYS 119 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 119 C ) ( LYS 119 C ) 119 ( LYS 119 C ) LYS SHOW: sum over selected elements = 1.000000 ( VAL 120 N ) 1883.0 ( VAL 120 N ) ( VAL 120 N ) 120 ( VAL 120 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 120 C ) ( VAL 120 C ) 120 ( VAL 120 C ) VAL SHOW: sum over selected elements = 1.000000 ( THR 121 N ) 1899.0 ( THR 121 N ) ( THR 121 N ) 121 ( THR 121 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 121 C ) ( THR 121 C ) 121 ( THR 121 C ) THR SHOW: sum over selected elements = 1.000000 ( ALA 122 N ) 1913.0 ( ALA 122 N ) ( ALA 122 N ) 122 ( ALA 122 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 122 C ) ( ALA 122 C ) 122 ( ALA 122 C ) ALA SHOW: sum over selected elements = 1.000000 ( ASP 123 N ) 1923.0 ( ASP 123 N ) ( ASP 123 N ) 123 ( ASP 123 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 123 C ) ( ASP 123 C ) 123 ( ASP 123 C ) ASP SHOW: sum over selected elements = 1.000000 ( ILE 124 N ) 1935.0 ( ILE 124 N ) ( ILE 124 N ) 124 ( ILE 124 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 124 C ) ( ILE 124 C ) 124 ( ILE 124 C ) ILE SHOW: sum over selected elements = 1.000000 ( GLY 125 N ) 1954.0 ( GLY 125 N ) ( GLY 125 N ) 125 ( GLY 125 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 125 C ) ( GLY 125 C ) 125 ( GLY 125 C ) GLY SHOW: sum over selected elements = 1.000000 ( LEU 126 N ) 1961.0 ( LEU 126 N ) ( LEU 126 N ) 126 ( LEU 126 N ) LEU SHOW: sum over selected elements = 1.000000 CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1980 atoms have been selected out of 1980 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 $id in id ( tag and (&dna_sele) ) loop dna SELRPN: 0 atoms have been selected out of 1980 CNSsolve> evaluate ($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: 1980 atoms have been selected out of 1980 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 ($done=true) CNSsolve> end if CNSsolve> end loop water CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1980 atoms have been selected out of 1980 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> CNSsolve> {* any special carbohydrate patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1980 atoms have been selected out of 1980 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop prost CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1980 atoms have been selected out of 1980 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop liga CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1980 atoms have been selected out of 1980 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop ion CNSsolve> CNSsolve> {* any final patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> if (&hydrogen_flag=false) then NEXTCD: condition evaluated as false CNSsolve> delete selection=( hydrogen ) end CNSsolve> end if CNSsolve> CNSsolve> delete selection=( &atom_delete ) end SELRPN: 0 atoms have been selected out of 1980 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 1980(MAXA= 200000) NBOND= 1999(MAXB= 200000) -> NTHETA= 3620(MAXT= 400000) NGRP= 128(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1980 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 293 atoms have been selected out of 1980 CNSsolve> if ( &hydrogen_build = "all" ) then NEXTCD: condition evaluated as true CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> elseif ( &hydrogen_build = "unknown" ) then CNSsolve> identity (store1) (store1 or (not(known) and hydrogen)) CNSsolve> end if CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 995 atoms have been selected out of 1980 SHOW: sum over selected elements = 995.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 995.000 (real) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 985 atoms have been selected out of 1980 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 995 atoms have been selected out of 1980 SHOW: sum over selected elements = 995.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 995.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 126 atoms have been selected out of 1980 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 4.643571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.64357 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 3.384929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.38493 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -1.811643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.81164 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 6.794200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.79420 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -1.763200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.76320 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -3.339800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.33980 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 27.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 10.888933 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.8889 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -0.179933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.179933 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -6.148533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.14853 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 45.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 13.210933 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.2109 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -1.724333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.72433 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -2.475000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.47500 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 63.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 11.147200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1472 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -8.359133 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.35913 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -5.340000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.34000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 14.330600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3306 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -7.643467 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.64347 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -1.053733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.05373 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 11.548933 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.5489 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -12.148000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.1480 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 0.808733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.808733 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 117.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 12.113667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1137 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -11.942800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.9428 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 7.266267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.26627 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 135.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 14.357778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3578 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -15.586889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.5869 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 5.589000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.58900 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 146.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 11.343133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.3431 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -20.049200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.0492 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 7.412000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.41200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 164.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 11.948214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9482 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -18.175643 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.1756 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 13.029357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.0294 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 181.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.913583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.9136 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -21.586167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.5862 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 12.486667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.4867 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 195.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 12.730444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.7304 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -24.893333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.8933 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 14.492444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.4924 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 206.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 15.400444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4004 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -24.182000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.1820 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 17.655667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.6557 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 216.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.290083 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.2901 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -19.543583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.5436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.443667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.4437 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 231.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 9.707571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.70757 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -21.524357 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.5244 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 16.365357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.3654 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 248.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 11.188154 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1882 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -24.133154 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.1332 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 20.299769 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2998 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 262.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 14.183133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.1831 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -20.795200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.7952 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 22.685067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.6851 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 278.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 10.524385 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5244 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -17.023000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.0230 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 22.115692 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.1157 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 292.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = 6.072364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.07236 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = -22.978091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.9781 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = 22.273909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.2739 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 316.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 9.577000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.57700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -23.413353 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.4134 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.757000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.7570 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 335.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 10.691059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.6911 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -17.247706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.2477 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.027765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.0278 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 354.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 5.560538 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.56054 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -16.812308 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.8123 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 24.984923 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.9849 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 368.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 3.888882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.88888 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -21.177353 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.1774 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 26.541765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.5418 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 387.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 5.954000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.95400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -19.244200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.2442 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 31.227800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.2278 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 394.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 6.893467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.89347 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -23.004267 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.0043 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 30.740333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.7403 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 410.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 12.550824 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5508 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -22.232294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.2323 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 29.597647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.5976 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 429.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 14.570833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5708 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -18.827833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.8278 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 32.200000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.2000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 14.946889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.9469 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -15.533444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.5334 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 29.029000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.0290 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 455.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 17.901182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.9012 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -15.745000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.7450 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 27.152636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.1526 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 469.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 20.907118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.9071 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -13.037941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.0379 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 31.029588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.0296 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 491.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 24.609118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.6091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -14.144765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.1448 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.988353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.9884 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 513.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 22.107000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1070 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -13.169692 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1697 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 20.668692 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.6687 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 527.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 20.731059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.7311 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -18.360176 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.3602 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.893176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.8932 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 546.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 24.086333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.0863 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -18.468889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.4689 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 17.221111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.2211 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 557.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 23.810600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.8106 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -22.385500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.3855 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 19.451700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.4517 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 569.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 19.357000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.3570 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -22.513727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.5137 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 18.913545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.9135 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 583.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 20.069583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0696 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -26.692750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.6927 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 17.439500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.4395 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 598.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 21.486200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.4862 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -27.026200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.0262 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 22.286000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.2860 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 605.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 19.310056 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.3101 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -22.583722 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.5837 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 25.513333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.5133 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 625.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 15.857059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.8571 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -25.698412 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.6984 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 22.755000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.7550 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 644.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 19.632571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.6326 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -31.241071 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.2411 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 24.680357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.6804 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 661.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 20.551889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.5519 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -28.548444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.5484 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 27.752778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.7528 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 671.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 17.120111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.1201 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -26.272444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.2724 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 28.626000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.6260 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 682.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 14.083647 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0836 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -29.299176 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.2992 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 26.470353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.4704 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 701.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 20.138412 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1384 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -32.984765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.9848 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 30.855412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.8554 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 723.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 16.160400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1604 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -31.522400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.5224 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 33.671600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.6716 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 735.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 12.059200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0592 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -31.910600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.9106 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 31.924200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.9242 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 742.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 11.397733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.3977 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -29.963333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.9633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 35.890800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.8908 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 10.819200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.8192 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -26.700800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.7008 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 31.638867 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.6389 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 774.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 9.645176 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.64518 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -31.158471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.1585 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 28.346824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.3468 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 793.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 6.130556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.13056 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -31.743556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.7436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 32.483556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.4836 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 804.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 7.403500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.40350 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -26.233750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.2337 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 35.140150 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.1401 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 828.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 4.900706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.90071 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -26.751941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.7519 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.249588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.2496 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 847.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.500824 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.50082 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -31.639176 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.6392 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 28.654529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.6545 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 866.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -0.005333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.533333E-02 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -28.663250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.6633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 33.131750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.1318 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 881.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 1.017250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.01725 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -22.187450 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.1874 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 31.214800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.2148 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 905.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -0.757882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.757882 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -25.981882 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.9819 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.858176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.8582 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 924.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -3.435294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.43529 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -30.711471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.7115 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.507176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.5072 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 943.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -4.743636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.74364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -28.003545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.0035 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 32.097818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.0978 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 957.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -4.602200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.60220 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -32.055600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.0556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 34.453400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.4534 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 964.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -2.433000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.43300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -34.447769 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.4478 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 31.669231 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.6692 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 978.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.634941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.63494 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -33.795412 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.7954 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 34.390647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.3906 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -0.794000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.794000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -37.784250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.7842 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 38.557833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 38.5578 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 4.598471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.59847 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -37.672882 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.6729 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 41.394647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 41.3946 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 6.668400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.66840 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -33.411667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.4117 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 37.978333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.9783 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1050.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 9.824474 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.82447 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = -37.294895 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.2949 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 39.402789 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.4028 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1071.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 10.561636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5616 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -31.115000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.1150 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 40.745000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 40.7450 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1085.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 13.706250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.7062 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -31.210917 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.2109 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 43.290417 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 43.2904 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1100.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 15.788182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.7882 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -34.590182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.5902 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 39.980273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.9803 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1114.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 17.601950 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.6019 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -35.225900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.2259 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 44.681650 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 44.6816 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1138.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 18.776333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.7763 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -40.551667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.5517 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 40.306222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 40.3062 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1149.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 19.634750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.6348 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -41.273750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.2737 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 35.146333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.1463 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1164.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 15.287333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.2873 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -43.337556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.3376 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 36.564111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.5641 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1175.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 13.315750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3158 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -39.624333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.6243 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 39.022250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.0222 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1190.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.262778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2628 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -37.045222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.0452 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 35.492444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.4924 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1201.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 15.658941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.6589 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -40.468824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.4688 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 31.694235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.6942 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1220.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 10.362444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.3624 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -39.977556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.9776 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 34.415111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.4151 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 10.993500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9935 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -35.194750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.1947 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 34.342917 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.3429 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 12.176765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1768 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -36.459647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.4596 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 28.778824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.7788 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1264.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 9.704950 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.70495 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -42.585050 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.5851 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 30.933750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.9337 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1288.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 5.573750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.57375 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -38.299917 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.2999 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 32.466750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.4668 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1303.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 6.118111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.11811 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -33.237944 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.2379 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 27.205667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.2057 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1323.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 7.418118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.41812 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -37.941176 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.9412 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.394529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.3945 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1342.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 0.908250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.908250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -40.509100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.5091 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 29.773300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.7733 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1366.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 0.230800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.230800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -36.997400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.9974 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 27.428200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.4282 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 1.512889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.51289 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -34.733333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.7333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 24.411889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.4119 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1384.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 0.406400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.406400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -38.921000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.9210 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 23.132600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1326 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1391.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -2.359889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.35989 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -39.740667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.7407 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 25.626444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.6264 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1401.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -4.944444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.94444 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -36.225667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.2257 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 24.846333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.8463 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1412.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -2.335353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.33535 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -33.220941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.2209 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.771588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.7716 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1431.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -4.729850 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.72985 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -39.877450 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.8775 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 19.569850 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.5699 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1455.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.889824 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.88982 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -35.040588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.0406 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 19.660765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.6608 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1474.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 4.535417 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.53542 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -37.133833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.1338 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.892750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.8927 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1489.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 5.843308 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.84331 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -38.753000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.7530 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 21.145615 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.1456 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1503.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 10.840111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.8401 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -37.115056 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.1151 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 22.105556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.1056 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1523.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 13.072100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0721 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -41.840500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.8405 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 23.173200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1732 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1535.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 13.512222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5122 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -39.547667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.5477 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 26.948333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.9483 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1545.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.675583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -42.353750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.3537 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 26.037917 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.0379 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1559.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 17.100000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.1000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -39.372900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.3729 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 21.849700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.8497 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 15.803471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.8035 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -34.376471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.3765 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.346353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.3464 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1590.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 19.034105 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.0341 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = -37.085684 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.0857 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 30.510737 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.5107 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1611.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 21.940143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.9401 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -39.579714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.5797 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 26.995929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.9959 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1628.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 21.346400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.3464 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -36.159200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.1592 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 22.772800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.7728 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1635.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 22.057357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.0574 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -40.119214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.1192 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 21.289429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.2894 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 18.141833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1418 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -38.794167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.7942 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 17.813750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.8137 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1666.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 17.453389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4534 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -31.375778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.3758 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 19.343611 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.3436 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1686.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.896500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.8965 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -35.112667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.1127 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.032333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.0323 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1700.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 13.194706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1947 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -38.565118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.5651 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 17.769412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.7694 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1722.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 13.485867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.4859 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -33.133000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.1330 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 21.253667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.2537 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1738.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 13.537647 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5376 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -28.899882 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.8999 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 17.126118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.1261 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1757.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 9.917556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.91756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -32.474889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.4749 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 15.431222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.4312 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1768.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 7.808333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.80833 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -33.103111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.1031 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 19.570111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.5701 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1779.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 9.400000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.40000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -28.990647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.9906 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.613647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.6136 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1798.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 7.813133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.81313 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -27.650467 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.6505 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 15.795733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.7957 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1814.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 3.809000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.80900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -31.331615 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.3316 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 16.584846 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.5848 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1828.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 2.803765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.80376 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -29.388765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.3888 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 22.190235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.1902 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1847.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 2.807667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.80767 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -24.573667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.5737 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 19.006333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.0063 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1861.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 2.288647 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.28865 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -27.338471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.3385 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 13.572412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.5724 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1883.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -0.972200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.972200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -30.148533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1485 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 17.737600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.7376 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1899.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -1.940077 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.94008 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -26.557462 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.5575 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 20.685308 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.6853 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1913.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -2.411333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.41133 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -23.566667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.5667 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.774111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.7741 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1923.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -6.349900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.34990 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -25.792900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.7929 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 15.298600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2986 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1935.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -6.952941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.95294 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -26.142412 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.1424 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 20.814824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.8148 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1954.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -6.994400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.99440 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -21.366200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.3662 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 20.126200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.1262 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1961.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = -3.530500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.53050 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = -21.848063 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.8481 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = 23.161750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1618 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> CNSsolve> evaluate ($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: 995 atoms have been selected out of 1980 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 995 atoms have been selected out of 1980 SELRPN: 1980 atoms have been selected out of 1980 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= 2985 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 995 exclusions and 0 interactions(1-4) %atoms " -27 -LEU -HA " and " -27 -LEU -HD21" only 0.09 A apart %atoms " -30 -PRO -HB1 " and " -30 -PRO -HD2 " only 0.05 A apart %atoms " -40 -PHE -HN " and " -40 -PHE -HB2 " only 0.04 A apart %atoms " -41 -LEU -HD11" and " -41 -LEU -HD23" only 0.06 A apart %atoms " -60 -PRO -HB1 " and " -60 -PRO -HD2 " only 0.08 A apart %atoms " -65 -LYS -HG2 " and " -65 -LYS -HE2 " only 0.07 A apart %atoms " -102 -TYR -HA " and " -102 -TYR -HE1 " only 0.06 A apart %atoms " -109 -LYS -HG2 " and " -109 -LYS -HE1 " only 0.07 A apart NBONDS: found 81249 intra-atom interactions NBONDS: found 8 nonbonded violations %atoms " -26 -VAL -HN " and " -26 -VAL -HG13" only 0.09 A apart %atoms " -58 -LEU -HN " and " -58 -LEU -HB2 " only 0.09 A apart NBONDS: found 80018 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 74633 intra-atom interactions NBONDS: found 76904 intra-atom interactions NBONDS: found 74068 intra-atom interactions NBONDS: found 74473 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =0.11E+07 grad(E)=864.057 E(BOND)=273016.553 E(ANGL)=304290.814 | | E(VDW )=545373.162 | ------------------------------------------------------------------------------- NBONDS: found 74840 intra-atom interactions NBONDS: found 74657 intra-atom interactions NBONDS: found 74620 intra-atom interactions NBONDS: found 74948 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =481444.682 grad(E)=519.083 E(BOND)=109201.551 E(ANGL)=74688.315 | | E(VDW )=297554.816 | ------------------------------------------------------------------------------- NBONDS: found 75049 intra-atom interactions NBONDS: found 75010 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =425670.801 grad(E)=496.656 E(BOND)=113830.709 E(ANGL)=55152.998 | | E(VDW )=256687.093 | ------------------------------------------------------------------------------- NBONDS: found 74922 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =421473.527 grad(E)=495.956 E(BOND)=112730.212 E(ANGL)=54474.832 | | E(VDW )=254268.483 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0004 ----------------------- | Etotal =420478.914 grad(E)=495.359 E(BOND)=112876.383 E(ANGL)=54161.563 | | E(VDW )=253440.968 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 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)=725228.860 E(kin)=908.766 temperature=306.406 | | Etotal =724320.094 grad(E)=663.106 E(BOND)=112876.383 E(ANGL)=54161.563 | | E(IMPR)=557282.148 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=427398.014 E(kin)=73186.645 temperature=24676.177 | | Etotal =354211.369 grad(E)=382.432 E(BOND)=55442.445 E(ANGL)=127476.689 | | E(IMPR)=171292.235 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80828 -28.11256 24.24252 velocity [A/ps] : -0.11464 1.04963 2.03612 ang. mom. [amu A/ps] :-266402.58773-113950.48176-442455.78881 kin. ener. [Kcal/mol] : 125.10336 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2985 NBONDS: found 75063 intra-atom interactions NBONDS: found 74172 intra-atom interactions NBONDS: found 74403 intra-atom interactions NBONDS: found 74373 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =594008.016 grad(E)=542.269 E(BOND)=138108.879 E(ANGL)=76265.985 | | E(IMPR)=191627.879 E(VDW )=188005.273 | ------------------------------------------------------------------------------- NBONDS: found 74650 intra-atom interactions NBONDS: found 74508 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =511712.730 grad(E)=473.432 E(BOND)=105819.835 E(ANGL)=40187.876 | | E(IMPR)=168989.442 E(VDW )=196715.576 | ------------------------------------------------------------------------------- NBONDS: found 74467 intra-atom interactions NBONDS: found 74533 intra-atom interactions NBONDS: found 74592 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =492052.950 grad(E)=463.482 E(BOND)=100503.754 E(ANGL)=32330.349 | | E(IMPR)=161192.194 E(VDW )=198026.652 | ------------------------------------------------------------------------------- NBONDS: found 74589 intra-atom interactions NBONDS: found 74564 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =482288.589 grad(E)=460.164 E(BOND)=99991.972 E(ANGL)=28445.485 | | E(IMPR)=158355.282 E(VDW )=195495.849 | ------------------------------------------------------------------------------- NBONDS: found 74538 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0004 ----------------------- | Etotal =480616.872 grad(E)=459.971 E(BOND)=99652.750 E(ANGL)=28375.642 | | E(IMPR)=157863.985 E(VDW )=194724.496 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 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)=481527.273 E(kin)=910.401 temperature=306.958 | | Etotal =480616.872 grad(E)=459.971 E(BOND)=99652.750 E(ANGL)=28375.642 | | E(IMPR)=157863.985 E(VDW )=194724.496 | ------------------------------------------------------------------------------- NBONDS: found 74577 intra-atom interactions NBONDS: found 74554 intra-atom interactions NBONDS: found 74542 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=480909.169 E(kin)=1146.745 temperature=386.645 | | Etotal =479762.424 grad(E)=460.291 E(BOND)=99559.289 E(ANGL)=27814.889 | | E(IMPR)=156853.872 E(VDW )=195534.375 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.82122 -28.09436 24.23103 velocity [A/ps] : 0.02953 -0.19828 0.12125 ang. mom. [amu A/ps] : -7485.14742 14851.72736 17709.06994 kin. ener. [Kcal/mol] : 1.30532 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= 2985 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 3256 exclusions and 0 interactions(1-4) NBONDS: found 72280 intra-atom interactions NBONDS: found 73586 intra-atom interactions NBONDS: found 73713 intra-atom interactions NBONDS: found 73739 intra-atom interactions NBONDS: found 73769 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =86214.322 grad(E)=99.635 E(BOND)=2213.725 E(ANGL)=27648.663 | | E(IMPR)=56262.267 E(VDW )=89.667 | ------------------------------------------------------------------------------- NBONDS: found 73699 intra-atom interactions NBONDS: found 73623 intra-atom interactions NBONDS: found 73633 intra-atom interactions NBONDS: found 73634 intra-atom interactions NBONDS: found 73629 intra-atom interactions NBONDS: found 73599 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0006 ----------------------- | Etotal =40689.315 grad(E)=80.239 E(BOND)=1843.241 E(ANGL)=15122.342 | | E(IMPR)=23624.536 E(VDW )=99.196 | ------------------------------------------------------------------------------- NBONDS: found 73489 intra-atom interactions NBONDS: found 73584 intra-atom interactions NBONDS: found 73644 intra-atom interactions NBONDS: found 73659 intra-atom interactions NBONDS: found 73732 intra-atom interactions NBONDS: found 73642 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0007 ----------------------- | Etotal =11331.421 grad(E)=46.007 E(BOND)=586.177 E(ANGL)=5575.042 | | E(IMPR)=5135.794 E(VDW )=34.408 | ------------------------------------------------------------------------------- NBONDS: found 73645 intra-atom interactions NBONDS: found 73645 intra-atom interactions NBONDS: found 73610 intra-atom interactions NBONDS: found 73637 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =948.983 grad(E)=10.199 E(BOND)=27.394 E(ANGL)=833.393 | | E(IMPR)=81.153 E(VDW )=7.043 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 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)=1847.416 E(kin)=898.433 temperature=302.923 | | Etotal =948.983 grad(E)=10.199 E(BOND)=27.394 E(ANGL)=833.393 | | E(IMPR)=81.153 E(VDW )=7.043 | ------------------------------------------------------------------------------- NBONDS: found 73678 intra-atom interactions NBONDS: found 73679 intra-atom interactions NBONDS: found 73640 intra-atom interactions NBONDS: found 73628 intra-atom interactions NBONDS: found 73625 intra-atom interactions NBONDS: found 73656 intra-atom interactions NBONDS: found 73610 intra-atom interactions NBONDS: found 73623 intra-atom interactions NBONDS: found 73594 intra-atom interactions NBONDS: found 73625 intra-atom interactions NBONDS: found 73543 intra-atom interactions NBONDS: found 73649 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=1784.979 E(kin)=778.586 temperature=262.514 | | Etotal =1006.393 grad(E)=36.638 E(BOND)=196.008 E(ANGL)=743.059 | | E(IMPR)=56.332 E(VDW )=10.994 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80227 -28.08591 24.23023 velocity [A/ps] : 0.12437 0.11905 -0.12365 ang. mom. [amu A/ps] : 15197.94127 -35379.30990 -41144.00592 kin. ener. [Kcal/mol] : 1.06851 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= 2985 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 3256 exclusions and 0 interactions(1-4) NBONDS: found 73608 intra-atom interactions NBONDS: found 73539 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0002 ----------------------- | Etotal =2469.655 grad(E)=14.358 E(BOND)=16.219 E(ANGL)=130.152 | | E(DIHE)=36.003 E(IMPR)=14.497 E(VDW )=2272.784 | ------------------------------------------------------------------------------- NBONDS: found 73508 intra-atom interactions --------------- cycle= 100 ------ stepsize= -0.0002 ----------------------- | Etotal =2421.107 grad(E)=14.230 E(BOND)=16.952 E(ANGL)=128.276 | | E(DIHE)=28.594 E(IMPR)=15.566 E(VDW )=2231.719 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =2417.409 grad(E)=14.272 E(BOND)=16.500 E(ANGL)=128.899 | | E(DIHE)=27.775 E(IMPR)=15.789 E(VDW )=2228.445 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =2414.873 grad(E)=14.238 E(BOND)=16.625 E(ANGL)=128.315 | | E(DIHE)=27.682 E(IMPR)=15.595 E(VDW )=2226.655 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =2414.859 grad(E)=14.237 E(BOND)=16.625 E(ANGL)=128.321 | | E(DIHE)=27.750 E(IMPR)=15.584 E(VDW )=2226.578 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =2414.814 grad(E)=14.242 E(BOND)=16.609 E(ANGL)=128.409 | | E(DIHE)=28.127 E(IMPR)=15.585 E(VDW )=2226.084 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= -0.0002 ----------------------- | Etotal =2414.806 grad(E)=14.243 E(BOND)=16.612 E(ANGL)=128.413 | | E(DIHE)=28.138 E(IMPR)=15.593 E(VDW )=2226.050 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= -0.0001 ----------------------- | Etotal =2414.805 grad(E)=14.244 E(BOND)=16.611 E(ANGL)=128.412 | | E(DIHE)=28.148 E(IMPR)=15.591 E(VDW )=2226.043 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =2414.805 grad(E)=14.244 E(BOND)=16.611 E(ANGL)=128.412 | | E(DIHE)=28.146 E(IMPR)=15.591 E(VDW )=2226.045 | ------------------------------------------------------------------------------- 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: 995 atoms have been selected out of 1980 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 995 atoms have been selected out of 1980 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=3325.363 E(kin)=910.558 temperature=307.011 | | Etotal =2414.805 grad(E)=14.244 E(BOND)=16.611 E(ANGL)=128.412 | | E(DIHE)=28.146 E(IMPR)=15.591 E(VDW )=2226.045 | ------------------------------------------------------------------------------- NBONDS: found 73512 intra-atom interactions NBONDS: found 73569 intra-atom interactions NBONDS: found 73530 intra-atom interactions NBONDS: found 73537 intra-atom interactions NBONDS: found 73550 intra-atom interactions NBONDS: found 73520 intra-atom interactions NBONDS: found 73549 intra-atom interactions NBONDS: found 73529 intra-atom interactions NBONDS: found 73512 intra-atom interactions NBONDS: found 73554 intra-atom interactions NBONDS: found 73533 intra-atom interactions NBONDS: found 73545 intra-atom interactions NBONDS: found 73565 intra-atom interactions NBONDS: found 73491 intra-atom interactions NBONDS: found 73532 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=4176.949 E(kin)=935.166 temperature=315.308 | | Etotal =3241.783 grad(E)=35.969 E(BOND)=253.468 E(ANGL)=570.273 | | E(DIHE)=33.003 E(IMPR)=105.580 E(VDW )=2279.460 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.36275 -27.80479 24.19089 velocity [A/ps] : -0.56443 0.31617 0.44922 ang. mom. [amu A/ps] : 2513.63852 2613.37352 -2250.36397 kin. ener. [Kcal/mol] : 0.76575 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= 2985 --------------- cycle= 50 ------ stepsize= -0.0004 ----------------------- | Etotal =2413.821 grad(E)=14.222 E(BOND)=16.198 E(ANGL)=127.247 | | E(DIHE)=28.415 E(IMPR)=15.629 E(VDW )=2226.332 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0004 ----------------------- | Etotal =2412.199 grad(E)=14.213 E(BOND)=16.357 E(ANGL)=126.992 | | E(DIHE)=27.039 E(IMPR)=15.662 E(VDW )=2226.149 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0003 ----------------------- | Etotal =2411.768 grad(E)=14.208 E(BOND)=16.382 E(ANGL)=127.074 | | E(DIHE)=26.998 E(IMPR)=15.605 E(VDW )=2225.709 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0002 ----------------------- | Etotal =2411.427 grad(E)=14.221 E(BOND)=16.336 E(ANGL)=127.274 | | E(DIHE)=27.395 E(IMPR)=15.588 E(VDW )=2224.834 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =2411.341 grad(E)=14.212 E(BOND)=16.361 E(ANGL)=127.096 | | E(DIHE)=27.112 E(IMPR)=15.597 E(VDW )=2225.176 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= -0.0003 ----------------------- | Etotal =2411.339 grad(E)=14.211 E(BOND)=16.363 E(ANGL)=127.079 | | E(DIHE)=27.100 E(IMPR)=15.601 E(VDW )=2225.195 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0000 ----------------------- | Etotal =2411.339 grad(E)=14.211 E(BOND)=16.363 E(ANGL)=127.081 | | E(DIHE)=27.104 E(IMPR)=15.601 E(VDW )=2225.190 | ------------------------------------------------------------------------------- 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. ( 20 CH2 | 20 HH2 ) 1.059 1.080 -0.021 0.423 1000.000 ( 23 CG2 | 23 HG23) 1.059 1.080 -0.021 0.441 1000.000 ( 68 CD | 68 HD1 ) 1.059 1.080 -0.021 0.443 1000.000 ( 120 CG2 | 120 HG23) 1.058 1.080 -0.022 0.482 1000.000 Number of violations greater 0.020: 4 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= 0.607 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1980 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1980 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1980 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: 985 atoms have been selected out of 1980 SHOW: average of selected elements = 39.957391 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 294 atoms have been selected out of 1980 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: 995 atoms have been selected out of 1980 SHOW: sum over selected elements = 995.000000 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/HR4495E/cns/calc15/cnsPDB/sa_cns_5.pdb opened. CNSsolve> else CNSsolve> write coordinates output=&coordinate_outfile end CNSsolve> end if CNSsolve> CNSsolve> stop HEAP: maximum use = 3477424 current use = 0 bytes HEAP: maximum overhead = 1552 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 3477424 bytes Maximum dynamic memory overhead: 1552 bytes Program started at: 14:04:44 on 13-Sep-2010 Program stopped at: 14:04:49 on 13-Sep-2010 CPU time used: 5.1102 seconds ============================================================