============================================================ | | | 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: 14:04:49 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_6.mtf"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="cnsPDB/sa_cns_6.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 2.025 -19.343 11.865 1.00 61.00 MAPIC: Atom numbers being modified %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %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 2.025 -19.343 11.865 1.00 61.00 COOR>ATOM 2 H MET A 1 2.570 -19.927 12.433 1.00 71.42 %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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 1.585857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.58586 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -16.804643 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.8046 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 14.156000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.1560 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 1.577200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.57720 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -15.742400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.7424 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 9.768800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.76880 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 3.061067 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.06107 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -14.460867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4609 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 5.717667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.71767 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 5.641467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.64147 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -18.189133 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.1891 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 2.377267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.37727 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 6.232467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.23247 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -20.246800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.2468 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 8.964733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.96473 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 8.773800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.77380 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -22.409133 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.4091 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 4.705333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.70533 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 7.958000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.95800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -27.630600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.6306 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 9.610933 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.61093 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 13.044533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0445 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -28.854467 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.8545 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 6.840800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.84080 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 15.130222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.1302 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -25.459889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.4599 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 4.809889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.80989 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 13.039267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0393 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -22.432333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.4323 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 8.898667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.89867 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 13.504000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5040 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -18.602714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.6027 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 10.718643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.7186 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 17.939833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.9398 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -20.223583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.2236 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 13.344333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.3443 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 13.569222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5692 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -23.388000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.3880 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 14.722222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.7222 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.465000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4650 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -23.158444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.1584 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 18.382889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.3829 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.907000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.9070 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -18.584417 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.5844 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 17.560750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.5608 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 11.314571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.3146 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -19.821571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.8216 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 16.756357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.7564 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 12.126692 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1267 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -22.736000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.7360 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 20.922231 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.9222 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 15.479267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4793 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -19.955800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.9558 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 23.539467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.5395 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 12.054154 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0542 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -15.825000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.8250 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 22.913154 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.9132 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = 7.032364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.03236 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = -21.304818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.3048 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = 22.600409 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.6004 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 10.371882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.3719 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -22.318059 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.3181 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 26.264471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.2645 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 12.221000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2210 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -16.463412 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.4634 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 28.014235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.0142 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 7.245385 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.24538 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -15.249538 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2495 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 25.802769 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.8028 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 4.816882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.81688 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -19.388059 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.3881 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 26.875294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.8753 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 7.002600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.00260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -18.258600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.2586 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 31.761000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.7610 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 7.510867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.51087 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -22.051067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.0511 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 30.888000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.8880 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 13.340059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3401 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -21.719529 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7195 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 30.331588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.3316 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.121000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.1210 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -18.497083 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.4971 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 33.579250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.5792 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.191889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1919 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -15.331444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.3314 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 30.311222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.3112 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 19.308545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.3085 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -16.016455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.0165 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 28.807000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.8070 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 23.297294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.2973 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -15.212647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2126 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 33.668118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.6681 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.920706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.9207 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -14.095471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.0955 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.990588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.9906 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 23.202769 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.2028 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -12.715923 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.7159 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 23.297769 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.2978 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 22.188059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1881 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -18.116588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.1166 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 23.744882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.7449 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 25.181667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.1817 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -17.354889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3549 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 19.238333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.2383 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 25.063000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.0630 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -21.712600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7126 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 19.779200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.7792 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 20.417182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.4172 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -21.715455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7155 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 20.226818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2268 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 21.111000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.1110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -25.777833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.7778 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 18.248583 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.2486 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 22.239000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.2390 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -26.724400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.7244 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 23.052200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.0522 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 20.237222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.2372 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -22.491611 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.4916 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 26.645778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.6458 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 16.654765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6548 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -24.878059 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.8781 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 23.307118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.3071 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 19.777357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.7774 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -30.881786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.8818 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 25.024571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.0246 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 20.557222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.5572 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -28.454444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.4544 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 28.409667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.4097 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.919889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.9199 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -26.407333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.4073 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 29.167556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.1676 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 14.317882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3179 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -29.091118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.0911 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.998588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.9986 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 19.232882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.2329 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -33.064882 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.0649 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 30.809471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.8095 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 15.653600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.6536 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -31.468700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.4687 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 32.937800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.9378 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 11.580400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.5804 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -31.524200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.5242 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 31.162400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.1624 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 10.994400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9944 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -29.699800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.6998 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 35.172467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.1725 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 10.655600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.6556 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -25.964467 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.9645 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 31.472533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.4725 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 9.848118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.84812 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -30.126647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1266 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.579412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.5794 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 5.854556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.85456 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -30.727889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.7279 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 31.340889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.3409 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 7.060000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.06000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -25.816000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.8160 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 34.789450 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.7895 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 5.617118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.61712 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -25.349118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.3491 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 26.554235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.5542 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.439118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.43912 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -29.868647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.8686 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.112588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.1126 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -0.181000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.181000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -27.101417 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.1014 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 31.441750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.4418 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 1.272700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.27270 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -20.882450 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.8825 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 29.910150 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.9101 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -0.032824 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.328235E-01 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -23.728882 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.7289 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 24.636882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.6369 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -3.189529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.18953 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -28.316765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.3168 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.624294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.6243 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -4.698273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.69827 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -25.897091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.8971 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 30.318455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.3185 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -5.018200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.01820 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -30.194600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1946 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 32.222200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.2222 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -2.750692 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.75069 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -32.585692 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.5857 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 29.515308 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.5153 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.106706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.10671 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -32.348353 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.3484 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 32.837294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.8373 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -2.251083 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.25108 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -35.876833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.8768 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 36.716167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.7162 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 3.301765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.30176 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -36.611941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.6119 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 39.445000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.4450 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 5.877667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.87767 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -32.966600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.9666 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 36.654667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.6547 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 8.809105 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.80911 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = -37.167000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.1670 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 37.896895 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.8969 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 9.686091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.68609 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -31.144545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.1445 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 39.854182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.8542 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 12.346583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3466 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -32.556833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.5568 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 42.793750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 42.7937 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 14.795636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.7956 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -34.774091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.7741 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 39.046909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.0469 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 18.143050 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1430 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -36.637300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.6373 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 44.327350 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 44.3274 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 17.353000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3530 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -41.029667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.0297 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 39.014000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.0140 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 18.631167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.6312 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -41.333333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.3333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 34.013500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.0135 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 14.254889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.2549 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -43.159556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.1596 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 35.114111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.1141 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 12.174083 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1741 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -39.332333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.3323 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 37.709333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.7093 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 15.246222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.2462 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -37.033333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.0333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 34.419444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.4194 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 14.905059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.9051 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -40.110000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.1100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 30.310824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.3108 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 9.386000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.38600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -39.402778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.4028 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 32.720333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.7203 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 10.232167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2322 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -34.875167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.8752 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 33.226667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.2267 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 11.545706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.5457 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -35.743000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.7430 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.626353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.6264 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 8.430150 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.43015 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -41.734400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.7344 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 29.089000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.0890 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 4.579167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.57917 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -37.224500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.2245 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 30.881167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.8812 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 5.834000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.83400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -32.023889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.0239 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 25.883167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.8832 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 6.925647 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.92565 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -36.640765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.6408 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 23.841412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.8414 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 2.231350 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.23135 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -40.818400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.8184 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 27.336500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.3365 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -0.146800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.146800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -34.981000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.9810 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 25.561800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.5618 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 1.340667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.34067 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -32.731000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.7310 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 22.744556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.7446 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -0.147000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.147000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -36.596800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.5968 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 21.112000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.1120 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -3.037778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.03778 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -37.023222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.0232 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 23.524333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.5243 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -5.390111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.39011 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -33.419222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.4192 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 22.491111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.4911 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -2.348412 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.34841 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -30.637294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.6373 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 19.652294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.6523 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -4.064700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.06470 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -37.925750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.9258 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 18.658400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.6584 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.970529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.97053 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -32.607176 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.6072 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 18.062824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.0628 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 5.329250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.32925 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -34.044500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.0445 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 14.884167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.8842 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 5.718231 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.71823 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -36.835077 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.8351 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 19.266308 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.2663 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 10.795833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7958 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -35.754333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.7543 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 20.954722 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.9547 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 12.637900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.6379 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -40.625700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.6257 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 21.466500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.4665 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 13.048444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0484 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -38.760889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.7609 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 25.453333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.4533 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.250583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2506 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -41.567917 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.5679 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 24.549250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.5492 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 16.822500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.8225 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -38.403000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.4030 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 20.595600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.5956 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 15.802353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.8024 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -33.789706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.7897 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 24.561235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.5612 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 18.805789 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.8058 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = -37.417105 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.4171 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 29.390211 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.3902 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 21.984571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.9846 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -39.243714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.2437 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 25.573357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.5734 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 21.202200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.2022 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -35.349800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.3498 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 21.796200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.7962 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 22.142786 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1428 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -39.078357 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.0784 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 19.554857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.5549 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 18.029667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.0297 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -37.275750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.2757 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.569000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.5690 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 17.980000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.9800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -30.187833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1878 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 19.278944 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.2789 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.862500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.8625 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -33.252500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.2525 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 14.228500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.2285 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 13.084941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0849 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -36.731824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.7318 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 16.249706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.2497 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 13.976133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9761 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -32.295133 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.2951 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 20.784733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.7847 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 14.374765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3748 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -27.390941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.3909 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 17.472176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.4722 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 10.467778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.4678 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -30.153889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1539 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 15.065556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.0656 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 8.182111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.18211 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -31.260889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.2609 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 18.960222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.9602 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 9.888824 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.88882 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -27.545353 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.5454 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.597647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.5976 (real) CNSsolve> CNSsolve> do (x=$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 1798.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 8.839000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.83900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -25.488867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.4889 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 15.855333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.8553 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 4.479154 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.47915 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -28.766000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.7660 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 15.634846 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.6348 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 3.180588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.18059 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -27.402706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.4027 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.417882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.4179 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 3.972167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.97217 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -22.203167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.2032 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 18.897917 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.8979 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 3.413118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.41312 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -24.133118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.1331 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 13.101824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.1018 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -0.274467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.274467 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -27.245333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.2453 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 16.542000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.5420 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -1.167154 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.16715 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -23.828154 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.8282 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 19.756923 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.7569 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -0.631333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.631333 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -20.390778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.3908 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.262889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.2629 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -4.268400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.26840 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -21.887700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.8877 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 13.547900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.5479 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -6.076294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.07629 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -22.494118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.4941 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 18.774529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.7745 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -5.160200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.16020 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -17.439800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.4398 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 17.678400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.6784 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = -3.229188 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.22919 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = -19.015812 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.0158 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = 21.506312 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.5063 (real) CNSsolve> CNSsolve> do (x=$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 " -86 -GLY -HN " and " -86 -GLY -CA " 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 83625 intra-atom interactions NBONDS: found 9 nonbonded violations %atoms " -58 -LEU -HN " and " -58 -LEU -HB2 " only 0.07 A apart NBONDS: found 82115 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 76482 intra-atom interactions NBONDS: found 78885 intra-atom interactions NBONDS: found 76398 intra-atom interactions NBONDS: found 76894 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =0.11E+07 grad(E)=868.310 E(BOND)=271780.638 E(ANGL)=305290.627 | | E(VDW )=538257.671 | ------------------------------------------------------------------------------- NBONDS: found 77032 intra-atom interactions NBONDS: found 77057 intra-atom interactions NBONDS: found 77001 intra-atom interactions NBONDS: found 77204 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =460985.294 grad(E)=511.326 E(BOND)=108266.888 E(ANGL)=65477.031 | | E(VDW )=287241.374 | ------------------------------------------------------------------------------- NBONDS: found 77279 intra-atom interactions NBONDS: found 77405 intra-atom interactions NBONDS: found 77363 intra-atom interactions NBONDS: found 77422 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =412000.689 grad(E)=492.334 E(BOND)=111069.319 E(ANGL)=50024.518 | | E(VDW )=250906.853 | ------------------------------------------------------------------------------- NBONDS: found 77417 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =406837.031 grad(E)=489.629 E(BOND)=110637.093 E(ANGL)=48705.723 | | E(VDW )=247494.215 | ------------------------------------------------------------------------------- NBONDS: found 77379 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0004 ----------------------- | Etotal =405423.836 grad(E)=488.794 E(BOND)=111123.099 E(ANGL)=48443.059 | | E(VDW )=245857.679 | ------------------------------------------------------------------------------- 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)=694425.291 E(kin)=908.766 temperature=306.406 | | Etotal =693516.526 grad(E)=649.714 E(BOND)=111123.099 E(ANGL)=48443.059 | | E(IMPR)=533950.368 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=411889.690 E(kin)=70365.916 temperature=23725.119 | | Etotal =341523.774 grad(E)=369.645 E(BOND)=49225.561 E(ANGL)=124392.318 | | E(IMPR)=167905.895 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81208 -28.16712 24.29715 velocity [A/ps] : 0.95660 0.56699 2.08244 ang. mom. [amu A/ps] :-261827.75324-190291.90276-481590.29062 kin. ener. [Kcal/mol] : 132.53430 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2985 NBONDS: found 77630 intra-atom interactions NBONDS: found 76569 intra-atom interactions NBONDS: found 76883 intra-atom interactions NBONDS: found 76777 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =586174.663 grad(E)=548.249 E(BOND)=141109.264 E(ANGL)=78619.505 | | E(IMPR)=177616.232 E(VDW )=188829.663 | ------------------------------------------------------------------------------- NBONDS: found 77061 intra-atom interactions NBONDS: found 77054 intra-atom interactions NBONDS: found 76970 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =484635.534 grad(E)=460.111 E(BOND)=98919.816 E(ANGL)=34067.621 | | E(IMPR)=150763.382 E(VDW )=200884.715 | ------------------------------------------------------------------------------- NBONDS: found 76983 intra-atom interactions NBONDS: found 76970 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =472962.963 grad(E)=458.895 E(BOND)=98758.731 E(ANGL)=30158.126 | | E(IMPR)=145223.426 E(VDW )=198822.681 | ------------------------------------------------------------------------------- NBONDS: found 77002 intra-atom interactions NBONDS: found 76955 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =466612.733 grad(E)=456.950 E(BOND)=98612.248 E(ANGL)=29030.053 | | E(IMPR)=140718.282 E(VDW )=198252.151 | ------------------------------------------------------------------------------- NBONDS: found 76947 intra-atom interactions NBONDS: found 76989 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =461306.820 grad(E)=456.104 E(BOND)=98643.792 E(ANGL)=26778.401 | | E(IMPR)=139104.224 E(VDW )=196780.403 | ------------------------------------------------------------------------------- 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)=462217.221 E(kin)=910.401 temperature=306.958 | | Etotal =461306.820 grad(E)=456.104 E(BOND)=98643.792 E(ANGL)=26778.401 | | E(IMPR)=139104.224 E(VDW )=196780.403 | ------------------------------------------------------------------------------- NBONDS: found 76967 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=462379.699 E(kin)=903.958 temperature=304.785 | | Etotal =461475.741 grad(E)=456.633 E(BOND)=98769.171 E(ANGL)=26829.267 | | E(IMPR)=139037.877 E(VDW )=196839.425 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.83025 -28.15196 24.27991 velocity [A/ps] : 0.06358 -0.05104 0.12273 ang. mom. [amu A/ps] : -20952.08114 -8990.63438 36387.75989 kin. ener. [Kcal/mol] : 0.51626 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 74728 intra-atom interactions NBONDS: found 76065 intra-atom interactions NBONDS: found 76057 intra-atom interactions NBONDS: found 76111 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =93037.125 grad(E)=137.700 E(BOND)=7973.179 E(ANGL)=31109.105 | | E(IMPR)=53639.305 E(VDW )=315.536 | ------------------------------------------------------------------------------- NBONDS: found 76120 intra-atom interactions NBONDS: found 76107 intra-atom interactions NBONDS: found 76075 intra-atom interactions NBONDS: found 76069 intra-atom interactions NBONDS: found 76059 intra-atom interactions NBONDS: found 76118 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =36320.272 grad(E)=70.018 E(BOND)=1402.751 E(ANGL)=17535.576 | | E(IMPR)=17221.910 E(VDW )=160.034 | ------------------------------------------------------------------------------- NBONDS: found 76101 intra-atom interactions NBONDS: found 76085 intra-atom interactions NBONDS: found 76016 intra-atom interactions NBONDS: found 76008 intra-atom interactions NBONDS: found 76006 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =9874.538 grad(E)=42.475 E(BOND)=726.541 E(ANGL)=4203.932 | | E(IMPR)=4931.461 E(VDW )=12.604 | ------------------------------------------------------------------------------- NBONDS: found 76001 intra-atom interactions NBONDS: found 76052 intra-atom interactions NBONDS: found 76059 intra-atom interactions NBONDS: found 76026 intra-atom interactions --------------- cycle= 100 ------ stepsize= -0.0004 ----------------------- | Etotal =65.134 grad(E)=8.184 E(BOND)=8.734 E(ANGL)=54.637 | | E(IMPR)=1.012 E(VDW )=0.751 | ------------------------------------------------------------------------------- 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)=963.567 E(kin)=898.433 temperature=302.923 | | Etotal =65.134 grad(E)=8.184 E(BOND)=8.734 E(ANGL)=54.637 | | E(IMPR)=1.012 E(VDW )=0.751 | ------------------------------------------------------------------------------- NBONDS: found 76046 intra-atom interactions NBONDS: found 75999 intra-atom interactions NBONDS: found 76018 intra-atom interactions NBONDS: found 75995 intra-atom interactions NBONDS: found 76075 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=1627.988 E(kin)=967.775 temperature=326.303 | | Etotal =660.213 grad(E)=30.593 E(BOND)=155.122 E(ANGL)=411.028 | | E(IMPR)=77.637 E(VDW )=16.426 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.80852 -28.14363 24.27989 velocity [A/ps] : 0.02165 0.05132 0.01730 ang. mom. [amu A/ps] : -8289.50296 -2103.59415 -19119.50443 kin. ener. [Kcal/mol] : 0.08091 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 76075 intra-atom interactions NBONDS: found 75943 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0002 ----------------------- | Etotal =2678.364 grad(E)=15.202 E(BOND)=19.837 E(ANGL)=145.274 | | E(DIHE)=42.009 E(IMPR)=22.299 E(VDW )=2448.945 | ------------------------------------------------------------------------------- NBONDS: found 75953 intra-atom interactions --------------- cycle= 100 ------ stepsize= -0.0002 ----------------------- | Etotal =2593.613 grad(E)=14.843 E(BOND)=18.537 E(ANGL)=139.486 | | E(DIHE)=30.477 E(IMPR)=20.495 E(VDW )=2384.618 | ------------------------------------------------------------------------------- NBONDS: found 75953 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =2579.103 grad(E)=14.724 E(BOND)=18.426 E(ANGL)=137.851 | | E(DIHE)=29.876 E(IMPR)=19.779 E(VDW )=2373.171 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =2573.214 grad(E)=14.696 E(BOND)=18.164 E(ANGL)=137.986 | | E(DIHE)=29.958 E(IMPR)=19.833 E(VDW )=2367.274 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0009 ----------------------- | Etotal =2570.759 grad(E)=14.672 E(BOND)=18.177 E(ANGL)=137.279 | | E(DIHE)=29.629 E(IMPR)=19.838 E(VDW )=2365.836 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0010 ----------------------- | Etotal =2570.722 grad(E)=14.669 E(BOND)=18.179 E(ANGL)=137.296 | | E(DIHE)=29.743 E(IMPR)=19.824 E(VDW )=2365.680 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0011 ----------------------- | Etotal =2570.720 grad(E)=14.670 E(BOND)=18.175 E(ANGL)=137.315 | | E(DIHE)=29.768 E(IMPR)=19.828 E(VDW )=2365.635 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0010 ----------------------- | Etotal =2570.720 grad(E)=14.669 E(BOND)=18.176 E(ANGL)=137.309 | | E(DIHE)=29.757 E(IMPR)=19.830 E(VDW )=2365.648 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0008 ----------------------- | Etotal =2570.720 grad(E)=14.669 E(BOND)=18.176 E(ANGL)=137.310 | | E(DIHE)=29.757 E(IMPR)=19.830 E(VDW )=2365.648 | ------------------------------------------------------------------------------- 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)=3481.278 E(kin)=910.558 temperature=307.011 | | Etotal =2570.720 grad(E)=14.669 E(BOND)=18.176 E(ANGL)=137.310 | | E(DIHE)=29.757 E(IMPR)=19.830 E(VDW )=2365.648 | ------------------------------------------------------------------------------- NBONDS: found 75952 intra-atom interactions NBONDS: found 75910 intra-atom interactions NBONDS: found 75898 intra-atom interactions NBONDS: found 75927 intra-atom interactions NBONDS: found 75905 intra-atom interactions NBONDS: found 75871 intra-atom interactions NBONDS: found 75846 intra-atom interactions NBONDS: found 75883 intra-atom interactions NBONDS: found 75949 intra-atom interactions NBONDS: found 75877 intra-atom interactions NBONDS: found 75848 intra-atom interactions NBONDS: found 75907 intra-atom interactions NBONDS: found 75995 intra-atom interactions NBONDS: found 75900 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=4344.616 E(kin)=925.457 temperature=312.034 | | Etotal =3419.160 grad(E)=37.092 E(BOND)=242.678 E(ANGL)=593.869 | | E(DIHE)=32.327 E(IMPR)=119.207 E(VDW )=2431.079 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.48440 -27.80502 24.13033 velocity [A/ps] : -0.12784 -0.40253 0.26008 ang. mom. [amu A/ps] : -3990.79888 1563.69864 -6283.72395 kin. ener. [Kcal/mol] : 0.30368 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= -0.0003 ----------------------- | Etotal =2573.625 grad(E)=14.705 E(BOND)=18.211 E(ANGL)=137.758 | | E(DIHE)=29.778 E(IMPR)=20.043 E(VDW )=2367.836 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =2571.582 grad(E)=14.671 E(BOND)=18.176 E(ANGL)=137.164 | | E(DIHE)=29.849 E(IMPR)=19.787 E(VDW )=2366.607 | ------------------------------------------------------------------------------- NBONDS: found 75950 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0003 ----------------------- | Etotal =2571.414 grad(E)=14.669 E(BOND)=18.219 E(ANGL)=137.295 | | E(DIHE)=29.695 E(IMPR)=19.825 E(VDW )=2366.381 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0003 ----------------------- | Etotal =2570.804 grad(E)=14.671 E(BOND)=18.183 E(ANGL)=137.364 | | E(DIHE)=29.771 E(IMPR)=19.804 E(VDW )=2365.682 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =2570.785 grad(E)=14.669 E(BOND)=18.180 E(ANGL)=137.283 | | E(DIHE)=29.776 E(IMPR)=19.822 E(VDW )=2365.724 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =2570.783 grad(E)=14.669 E(BOND)=18.180 E(ANGL)=137.295 | | E(DIHE)=29.754 E(IMPR)=19.822 E(VDW )=2365.733 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= -0.0001 ----------------------- | Etotal =2570.783 grad(E)=14.669 E(BOND)=18.180 E(ANGL)=137.296 | | E(DIHE)=29.757 E(IMPR)=19.822 E(VDW )=2365.727 | ------------------------------------------------------------------------------- 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. ( 68 CD | 68 HD1 ) 1.058 1.080 -0.022 0.485 1000.000 Number of violations greater 0.020: 1 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= 0.631 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 = 38.334193 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 293 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_6.pdb opened. CNSsolve> else CNSsolve> write coordinates output=&coordinate_outfile end CNSsolve> end if CNSsolve> CNSsolve> stop HEAP: maximum use = 3493272 current use = 0 bytes HEAP: maximum overhead = 1568 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 3493272 bytes Maximum dynamic memory overhead: 1568 bytes Program started at: 14:04:49 on 13-Sep-2010 Program stopped at: 14:04:54 on 13-Sep-2010 CPU time used: 5.1082 seconds ============================================================