============================================================ | | | 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: 14:04:59 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_8.mtf"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="cnsPDB/sa_cns_8.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 30.080 -19.341 7.206 1.00 63.12 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 30.080 -19.341 7.206 1.00 63.12 COOR>ATOM 2 H MET A 1 30.728 -20.073 7.275 1.00 63.11 %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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 27.738571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.7386 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -18.194643 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.1946 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 8.567500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.56750 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 28.589200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.5892 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -17.053800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.0538 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 4.123200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.12320 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 31.252000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.2520 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -12.554533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.5545 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 3.934733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.93473 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 28.735933 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.7359 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -11.520533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.5205 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 0.515200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.515200 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 24.085800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.0858 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -16.909333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.9093 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 0.874133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.874133 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 22.002400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.0024 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -14.562533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.5625 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 6.287800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.28780 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 21.527800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.5278 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -19.611667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.6117 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 5.621800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.62180 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 16.219400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2194 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -15.352533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.3525 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 8.392400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.39240 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 135.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 14.101556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.1016 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -19.232000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.2320 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 7.438333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.43833 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 10.487600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.4876 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -17.358867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3589 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 4.354933 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.35493 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 7.144071 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.14407 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -18.497286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.4973 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 10.389643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.3896 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 12.431083 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.4311 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -19.864000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.8640 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 13.177667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.1777 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 8.818000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.81800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -22.909222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.9092 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 14.163000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.1630 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 12.301444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3014 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -22.412556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.4126 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 17.150667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.1507 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 11.783500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7835 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -17.572750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.5727 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.873917 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.8739 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 6.353929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.35393 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -20.238786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.2388 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 16.962000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.9620 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 8.565615 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.56562 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -22.888154 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.8882 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 20.481462 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.4815 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 11.642800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.6428 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -19.520067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.5201 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 22.728133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.7281 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 7.462615 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.46262 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -16.223385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.2234 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 22.819846 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.8198 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = 3.710045 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.71005 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = -22.583500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.5835 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = 23.161591 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1616 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 7.660706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.66071 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -22.939118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.9391 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 26.093471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.0935 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 8.486176 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.48618 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -16.818176 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.8182 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.732294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.7323 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 3.097154 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.09715 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -16.653385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.6534 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 26.530308 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.5303 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.909118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.90912 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -21.251588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.2516 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.872529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.8725 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 4.434000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.43400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -19.413600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.4136 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 32.346600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.3466 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 5.682267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.68227 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -22.994000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.9940 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 31.538067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.5381 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 11.039529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.0395 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -21.662118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.6621 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 29.621588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.6216 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 12.912250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.9123 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -18.237500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.2375 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 32.598250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.5983 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 12.225889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2259 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -14.942222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9422 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 29.261778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.2618 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 15.444909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4449 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -14.714182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.7142 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 27.343727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.3437 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 19.482353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.4824 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -13.697000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.6970 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 31.458647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.4586 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 20.976706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.9767 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -11.783059 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.7831 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 24.775118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.7751 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 17.781769 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.7818 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -10.709846 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.7098 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 21.275538 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.2755 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 17.714765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.7148 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -16.153824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1538 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.707706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.7077 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 19.932667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.9327 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -15.205778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2058 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.912000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.9120 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 20.699100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.6991 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -19.036700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.0367 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 17.303100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.3031 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 16.273545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2735 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -20.184273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.1843 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 18.409727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.4097 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 17.409333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4093 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -23.982583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.9826 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.177417 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.1774 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 19.568600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.5686 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -24.594400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.5944 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 20.702200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.7022 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 17.422444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4224 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -20.882000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.8820 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 24.766222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.7662 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 13.835941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8359 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -23.914235 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.9142 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.885471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.8855 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 18.383000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.3830 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -29.176357 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.1764 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 22.980286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.9803 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 19.316778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.3168 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -26.485667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.4857 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 26.200889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.2009 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 15.567444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.5674 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -25.094444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.0944 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 27.850667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.8507 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 12.975588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.9756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -28.408412 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.4084 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.105765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.1058 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 19.815353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.8154 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -31.631882 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.6319 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.947824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.9478 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 15.552400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.5524 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -30.267700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.2677 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 31.478700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.4787 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 735.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 12.015800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0158 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -31.417000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.4170 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 30.658400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.6584 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 742.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 11.808933 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8089 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -29.589200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.5892 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 34.704333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.7043 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 10.062000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.0620 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -26.361800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.3618 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 30.721000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.7210 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 8.954235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.95424 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -30.834706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.8347 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.819294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.8193 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 793.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 6.185556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.18556 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -31.889778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.8898 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 32.442444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.4424 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 7.554550 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.55455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -26.545150 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.5451 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 35.157050 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.1570 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 3.781471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.78147 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -26.862059 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.8621 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.756706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.7567 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.104118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.10412 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -32.207471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.2075 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 29.589941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.5899 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 0.009250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.925000E-02 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -29.594000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.5940 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 34.211833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.2118 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -0.112150 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.112150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -22.944000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.9440 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 32.687000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.6870 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -2.099353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.09935 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -26.688588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.6886 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.364647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.3646 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -3.969882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.96988 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -31.692235 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.6922 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 28.971588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.9716 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -4.659182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.65918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -29.546909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.5469 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 34.001000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.0010 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -3.611800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.61180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -33.679600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.6796 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 35.977400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.9774 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -1.608615 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.60862 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -35.585308 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.5853 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 32.716077 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.7161 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 2.592059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.59206 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -34.580118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.5801 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 35.108118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.1081 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 1.447167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.44717 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -38.597083 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.5971 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 39.710083 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.7101 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 7.215765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.21576 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -38.297059 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.2971 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 40.902824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 40.9028 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 8.293800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.29380 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -33.886200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.8862 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 37.548400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.5484 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 12.293579 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2936 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = -37.214947 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.2149 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 38.254368 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 38.2544 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 12.275909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2759 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -30.990636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.9906 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 39.595273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.5953 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.808167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.8082 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -30.758167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.7582 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 41.493417 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 41.4934 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 17.677909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.6779 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -33.358273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.3583 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 37.405818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.4058 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 23.016900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.0169 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -34.086700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.0867 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 41.145000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 41.1450 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 21.409667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.4097 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -38.701222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.7012 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 36.862222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.8622 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 21.756667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.7567 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -39.277500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.2775 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 32.128083 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.1281 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 18.097778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.0978 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -42.044111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.0441 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 34.422222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.4222 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.957583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.9576 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -38.430667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.4307 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 37.090000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.0900 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1190.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.849222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.8492 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -35.699889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.6999 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 32.489111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.4891 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 16.749235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.7492 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -39.569824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.5698 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 29.269941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.2699 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 12.069667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0697 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -39.726556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.7266 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 32.956222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.9562 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 11.881417 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8814 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -34.985833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.9858 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 33.106417 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.1064 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1245.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 12.064294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0643 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -35.808294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.8083 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.428765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.4288 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 10.361500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.3615 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -42.088600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.0886 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 28.967950 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.9679 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 6.683167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.68317 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -38.539750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.5398 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 32.280667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.2807 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 5.227222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.22722 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -33.482389 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.4824 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 27.210833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.2108 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 6.998824 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.99882 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -37.696412 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.6964 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 24.893824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.8938 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 2.919900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.91990 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -41.539000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.5390 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 30.608300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.6083 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 0.275000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.275000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -37.478400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.4784 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 28.084200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.0842 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 0.558778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.558778 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -34.956222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.9562 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 25.090111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.0901 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -0.251400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.251400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -39.106200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.1062 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 23.688400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.6884 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1391.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -2.432444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.43244 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -40.211222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.2112 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 26.621444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.6214 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -5.599667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.59967 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -37.180889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.1809 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 25.862222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.8622 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -3.804882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.80488 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -33.718294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.7183 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 22.712706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.7127 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -5.320000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.32000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -40.354100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.3541 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 20.538350 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.5384 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 0.446059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.446059 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -34.860824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.8608 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 20.284118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2841 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 3.702333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.70233 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -35.706000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.7060 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.925583 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.9256 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 5.145000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.14500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -38.309692 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.3097 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 20.795769 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.7958 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 9.965889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.96589 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -36.042667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.0427 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 21.202111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.2021 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 12.550900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5509 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -40.519100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.5191 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 21.123400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.1234 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 13.845444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8454 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -38.457111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.4571 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 25.329667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.3297 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 17.100500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.1005 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -40.507583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.5076 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 23.651667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.6517 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 16.350000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.3500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -37.660500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.6605 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 19.560200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.5602 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 15.063235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.0632 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -33.075765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.0758 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 23.527176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.5272 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 20.042684 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0427 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = -35.707737 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.7077 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 27.477368 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.4774 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 22.210429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.2104 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -37.136429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.1364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 23.465429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.4654 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 20.156000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1560 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -33.450600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.4506 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 19.954800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.9548 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 21.026000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.0260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -37.408786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.4088 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 18.051929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.0519 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.745000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.7450 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -36.030000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.0300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.201917 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2019 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 15.500611 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.5006 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -29.016167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.0162 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 17.832667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.8327 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 13.868500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8685 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -32.361333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.3613 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 13.404000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.4040 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 12.182647 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1826 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -36.534824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.5348 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 16.058529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.0585 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 12.398467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3985 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -31.893400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.8934 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 20.094733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.0947 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 11.078294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.0783 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -27.104118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.1041 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 16.847059 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.8471 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 7.091111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.09111 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -30.834444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.8344 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 15.292333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2923 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 6.174444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.17444 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -32.295000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.2950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 19.455556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.4556 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 7.490294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.49029 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -28.172765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.1728 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.616588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.6166 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 5.032867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.03287 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -26.671333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.6713 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 16.148067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.1481 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 1.446000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.44600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -30.761923 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.7619 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 17.173769 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.1738 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.107588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.10759 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -29.297118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.2971 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 23.057941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.0579 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 0.215250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.215250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -24.309417 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.3094 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 20.227750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2277 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -0.697588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.697588 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -26.898765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.8988 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 14.747294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.7473 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -3.185267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.18527 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -30.225467 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.2255 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 19.038133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.0381 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -3.979923 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.97992 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -26.986538 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.9865 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 22.310846 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.3108 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -5.268444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.26844 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -23.715889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.7159 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 18.731556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.7316 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -9.188000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.18800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -26.209700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.2097 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 17.620600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.6206 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -9.135059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.13506 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -26.912059 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.9121 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 23.089000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.0890 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -9.490000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.49000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -22.178800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.1788 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 22.732800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.7328 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = -5.497187 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.49719 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = -21.678875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.6789 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = 25.277000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.2770 (real) CNSsolve> CNSsolve> do (x=$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 0.08 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 81666 intra-atom interactions NBONDS: found 9 nonbonded violations %atoms " -58 -LEU -HN " and " -58 -LEU -HB2 " only 0.10 A apart NBONDS: found 80296 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 74722 intra-atom interactions %atoms " -14 -ALA -HN " and " -14 -ALA -CA " only 0.09 A apart %atoms " -52 -CYS -HN " and " -52 -CYS -HA " only 0.09 A apart NBONDS: found 77239 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 74356 intra-atom interactions NBONDS: found 74608 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =0.11E+07 grad(E)=860.264 E(BOND)=275943.088 E(ANGL)=311890.066 | | E(VDW )=537905.298 | ------------------------------------------------------------------------------- NBONDS: found 74835 intra-atom interactions NBONDS: found 74590 intra-atom interactions NBONDS: found 74678 intra-atom interactions NBONDS: found 75048 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =492130.775 grad(E)=539.893 E(BOND)=133836.248 E(ANGL)=77015.622 | | E(VDW )=281278.904 | ------------------------------------------------------------------------------- NBONDS: found 75222 intra-atom interactions NBONDS: found 75213 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =426498.667 grad(E)=496.162 E(BOND)=112443.334 E(ANGL)=55132.080 | | E(VDW )=258923.254 | ------------------------------------------------------------------------------- NBONDS: found 75241 intra-atom interactions NBONDS: found 75272 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =416406.150 grad(E)=492.637 E(BOND)=110930.217 E(ANGL)=52190.261 | | E(VDW )=253285.673 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0005 ----------------------- | Etotal =415036.523 grad(E)=492.357 E(BOND)=111420.795 E(ANGL)=51711.398 | | E(VDW )=251904.329 | ------------------------------------------------------------------------------- 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)=710083.245 E(kin)=908.766 temperature=306.406 | | Etotal =709174.479 grad(E)=653.603 E(BOND)=111420.795 E(ANGL)=51711.398 | | E(IMPR)=546042.286 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=424004.516 E(kin)=69695.326 temperature=23499.017 | | Etotal =354309.191 grad(E)=372.793 E(BOND)=52782.718 E(ANGL)=125661.829 | | E(IMPR)=175864.644 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85275 -28.18360 24.29939 velocity [A/ps] : 0.34587 0.99411 2.57960 ang. mom. [amu A/ps] :-191646.48367 236753.10480-380071.66220 kin. ener. [Kcal/mol] : 184.59400 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2985 NBONDS: found 75368 intra-atom interactions NBONDS: found 74471 intra-atom interactions NBONDS: found 74733 intra-atom interactions NBONDS: found 74730 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =604183.478 grad(E)=542.173 E(BOND)=133781.261 E(ANGL)=76944.625 | | E(IMPR)=199947.300 E(VDW )=193510.293 | ------------------------------------------------------------------------------- NBONDS: found 74950 intra-atom interactions NBONDS: found 74899 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =515227.362 grad(E)=465.519 E(BOND)=102645.365 E(ANGL)=38459.416 | | E(IMPR)=175577.125 E(VDW )=198545.456 | ------------------------------------------------------------------------------- NBONDS: found 74865 intra-atom interactions NBONDS: found 74929 intra-atom interactions NBONDS: found 74903 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =499074.681 grad(E)=460.016 E(BOND)=100496.404 E(ANGL)=32428.720 | | E(IMPR)=168895.102 E(VDW )=197254.455 | ------------------------------------------------------------------------------- NBONDS: found 74901 intra-atom interactions NBONDS: found 74908 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =493153.938 grad(E)=459.179 E(BOND)=99704.909 E(ANGL)=30746.625 | | E(IMPR)=165486.570 E(VDW )=197215.833 | ------------------------------------------------------------------------------- NBONDS: found 74901 intra-atom interactions NBONDS: found 74891 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =488316.611 grad(E)=457.117 E(BOND)=98898.186 E(ANGL)=28610.322 | | E(IMPR)=163958.423 E(VDW )=196849.680 | ------------------------------------------------------------------------------- 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)=489227.012 E(kin)=910.401 temperature=306.958 | | Etotal =488316.611 grad(E)=457.117 E(BOND)=98898.186 E(ANGL)=28610.322 | | E(IMPR)=163958.423 E(VDW )=196849.680 | ------------------------------------------------------------------------------- NBONDS: found 74897 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=489269.172 E(kin)=1025.688 temperature=345.829 | | Etotal =488243.484 grad(E)=457.730 E(BOND)=99401.671 E(ANGL)=29126.584 | | E(IMPR)=163295.279 E(VDW )=196419.949 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.87936 -28.16727 24.27358 velocity [A/ps] : 0.12843 0.03557 0.08282 ang. mom. [amu A/ps] : -5413.44314 19941.71060 -5124.39026 kin. ener. [Kcal/mol] : 0.58549 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 72611 intra-atom interactions NBONDS: found 73782 intra-atom interactions NBONDS: found 73875 intra-atom interactions NBONDS: found 73831 intra-atom interactions NBONDS: found 73978 intra-atom interactions NBONDS: found 73945 intra-atom interactions NBONDS: found 74054 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =99336.212 grad(E)=101.388 E(BOND)=4124.000 E(ANGL)=34133.932 | | E(IMPR)=60879.303 E(VDW )=198.977 | ------------------------------------------------------------------------------- NBONDS: found 73935 intra-atom interactions NBONDS: found 73887 intra-atom interactions NBONDS: found 73867 intra-atom interactions NBONDS: found 73939 intra-atom interactions NBONDS: found 73909 intra-atom interactions NBONDS: found 73886 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0006 ----------------------- | Etotal =41240.724 grad(E)=86.419 E(BOND)=2261.343 E(ANGL)=19200.509 | | E(IMPR)=19613.089 E(VDW )=165.783 | ------------------------------------------------------------------------------- NBONDS: found 73934 intra-atom interactions NBONDS: found 73913 intra-atom interactions NBONDS: found 73883 intra-atom interactions NBONDS: found 73980 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =5042.976 grad(E)=35.392 E(BOND)=103.934 E(ANGL)=3228.481 | | E(IMPR)=1677.561 E(VDW )=32.999 | ------------------------------------------------------------------------------- NBONDS: found 73956 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =2026.817 grad(E)=8.200 E(BOND)=79.757 E(ANGL)=485.448 | | E(IMPR)=1460.731 E(VDW )=0.882 | ------------------------------------------------------------------------------- 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)=2925.250 E(kin)=898.433 temperature=302.923 | | Etotal =2026.817 grad(E)=8.200 E(BOND)=79.757 E(ANGL)=485.448 | | E(IMPR)=1460.731 E(VDW )=0.882 | ------------------------------------------------------------------------------- NBONDS: found 73911 intra-atom interactions NBONDS: found 73914 intra-atom interactions NBONDS: found 73910 intra-atom interactions NBONDS: found 73970 intra-atom interactions NBONDS: found 73923 intra-atom interactions NBONDS: found 73886 intra-atom interactions NBONDS: found 73943 intra-atom interactions NBONDS: found 73963 intra-atom interactions NBONDS: found 73922 intra-atom interactions NBONDS: found 73924 intra-atom interactions NBONDS: found 73921 intra-atom interactions NBONDS: found 73926 intra-atom interactions NBONDS: found 73965 intra-atom interactions NBONDS: found 73955 intra-atom interactions NBONDS: found 73932 intra-atom interactions NBONDS: found 73917 intra-atom interactions NBONDS: found 73965 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=1821.831 E(kin)=1183.584 temperature=399.066 | | Etotal =638.247 grad(E)=26.531 E(BOND)=192.259 E(ANGL)=409.912 | | E(IMPR)=29.968 E(VDW )=6.108 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85573 -28.16055 24.27711 velocity [A/ps] : 0.13020 -0.08443 -0.00554 ang. mom. [amu A/ps] : 34649.51718 -5934.14380 -2180.55366 kin. ener. [Kcal/mol] : 0.57337 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 73948 intra-atom interactions NBONDS: found 73892 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0006 ----------------------- | Etotal =2523.670 grad(E)=14.772 E(BOND)=16.601 E(ANGL)=133.178 | | E(DIHE)=39.633 E(IMPR)=18.657 E(VDW )=2315.601 | ------------------------------------------------------------------------------- NBONDS: found 73889 intra-atom interactions --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =2466.386 grad(E)=14.603 E(BOND)=15.710 E(ANGL)=130.716 | | E(DIHE)=32.252 E(IMPR)=19.521 E(VDW )=2268.187 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =2459.289 grad(E)=14.596 E(BOND)=15.629 E(ANGL)=130.804 | | E(DIHE)=32.146 E(IMPR)=19.303 E(VDW )=2261.406 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0003 ----------------------- | Etotal =2459.194 grad(E)=14.583 E(BOND)=15.596 E(ANGL)=130.664 | | E(DIHE)=32.096 E(IMPR)=19.076 E(VDW )=2261.762 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =2459.186 grad(E)=14.582 E(BOND)=15.602 E(ANGL)=130.649 | | E(DIHE)=32.039 E(IMPR)=19.100 E(VDW )=2261.795 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0011 ----------------------- | Etotal =2459.152 grad(E)=14.577 E(BOND)=15.627 E(ANGL)=130.543 | | E(DIHE)=31.874 E(IMPR)=19.069 E(VDW )=2262.039 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0009 ----------------------- | Etotal =2459.131 grad(E)=14.579 E(BOND)=15.626 E(ANGL)=130.573 | | E(DIHE)=31.853 E(IMPR)=19.094 E(VDW )=2261.985 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0010 ----------------------- | Etotal =2459.130 grad(E)=14.578 E(BOND)=15.628 E(ANGL)=130.559 | | E(DIHE)=31.851 E(IMPR)=19.091 E(VDW )=2262.001 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0009 ----------------------- | Etotal =2459.130 grad(E)=14.578 E(BOND)=15.628 E(ANGL)=130.560 | | E(DIHE)=31.851 E(IMPR)=19.091 E(VDW )=2262.000 | ------------------------------------------------------------------------------- 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)=3369.688 E(kin)=910.558 temperature=307.011 | | Etotal =2459.130 grad(E)=14.578 E(BOND)=15.628 E(ANGL)=130.560 | | E(DIHE)=31.851 E(IMPR)=19.091 E(VDW )=2262.000 | ------------------------------------------------------------------------------- NBONDS: found 73861 intra-atom interactions NBONDS: found 73845 intra-atom interactions NBONDS: found 73900 intra-atom interactions NBONDS: found 73876 intra-atom interactions NBONDS: found 73926 intra-atom interactions NBONDS: found 73853 intra-atom interactions NBONDS: found 73897 intra-atom interactions NBONDS: found 73827 intra-atom interactions NBONDS: found 73896 intra-atom interactions NBONDS: found 73890 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=4245.696 E(kin)=895.633 temperature=301.979 | | Etotal =3350.063 grad(E)=37.509 E(BOND)=264.262 E(ANGL)=598.355 | | E(DIHE)=31.255 E(IMPR)=120.064 E(VDW )=2336.127 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.31922 -27.91370 24.32870 velocity [A/ps] : -1.51912 -0.53909 0.31861 ang. mom. [amu A/ps] : 4004.59426 10320.80948 6185.01461 kin. ener. [Kcal/mol] : 3.33268 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 =2460.534 grad(E)=14.570 E(BOND)=15.503 E(ANGL)=130.502 | | E(DIHE)=31.695 E(IMPR)=19.155 E(VDW )=2263.679 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0002 ----------------------- | Etotal =2459.239 grad(E)=14.584 E(BOND)=15.551 E(ANGL)=130.748 | | E(DIHE)=31.820 E(IMPR)=19.086 E(VDW )=2262.034 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =2459.017 grad(E)=14.586 E(BOND)=15.577 E(ANGL)=130.783 | | E(DIHE)=31.995 E(IMPR)=19.097 E(VDW )=2261.566 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0004 ----------------------- | Etotal =2458.984 grad(E)=14.586 E(BOND)=15.575 E(ANGL)=130.742 | | E(DIHE)=32.070 E(IMPR)=19.098 E(VDW )=2261.500 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =2458.975 grad(E)=14.587 E(BOND)=15.576 E(ANGL)=130.733 | | E(DIHE)=32.135 E(IMPR)=19.092 E(VDW )=2261.440 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =2458.974 grad(E)=14.586 E(BOND)=15.581 E(ANGL)=130.716 | | E(DIHE)=32.110 E(IMPR)=19.094 E(VDW )=2261.473 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0006 ----------------------- | Etotal =2458.927 grad(E)=14.581 E(BOND)=15.613 E(ANGL)=130.606 | | E(DIHE)=31.867 E(IMPR)=19.096 E(VDW )=2261.745 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0003 ----------------------- | Etotal =2458.921 grad(E)=14.580 E(BOND)=15.617 E(ANGL)=130.598 | | E(DIHE)=31.842 E(IMPR)=19.091 E(VDW )=2261.773 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =2458.921 grad(E)=14.580 E(BOND)=15.616 E(ANGL)=130.603 | | E(DIHE)=31.852 E(IMPR)=19.093 E(VDW )=2261.757 | ------------------------------------------------------------------------------- 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. ( 118 ND2 | 118 HD21) 0.955 0.980 -0.025 0.607 1000.000 ( 120 CG2 | 120 HG22) 1.059 1.080 -0.021 0.436 1000.000 Number of violations greater 0.020: 2 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= 0.616 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 = 37.804234 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_8.pdb opened. CNSsolve> else CNSsolve> write coordinates output=&coordinate_outfile end CNSsolve> end if CNSsolve> CNSsolve> stop HEAP: maximum use = 3477424 current use = 0 bytes HEAP: maximum overhead = 1552 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 3477424 bytes Maximum dynamic memory overhead: 1552 bytes Program started at: 14:04:59 on 13-Sep-2010 Program stopped at: 14:05:04 on 13-Sep-2010 CPU time used: 5.2932 seconds ============================================================