============================================================ | | | 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: 14:06:00 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_20.mtf"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="cnsPDB/sa_cns_20.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 21.955 -1.371 9.032 1.00 71.54 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 21.955 -1.371 9.032 1.00 71.54 COOR>ATOM 2 H MET A 1 22.009 -0.470 9.412 1.00 45.21 %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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 19.101571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.1016 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -1.393929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.39393 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 9.759571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.75957 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 19.404200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.4042 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -5.430200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.43020 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 7.795000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.79500 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 23.595867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.5959 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -8.509400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.50940 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 7.824200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.82420 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 19.611733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.6117 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -12.151800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.1518 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 10.753000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.7530 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 16.603067 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6031 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -11.866733 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8667 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 6.472533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.47253 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 12.525733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5257 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -11.442733 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4427 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 11.551400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.5514 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 10.883267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.8833 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -13.064333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.0643 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 7.707667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.70767 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 9.182400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.18240 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -19.715200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.7152 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 8.985533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.98553 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 12.602222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.6022 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -18.567444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.5674 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 4.841222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.84122 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 12.529600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5296 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -23.830600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.8306 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 3.799533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.79953 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 15.422286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4223 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -19.949286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.9493 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 9.150286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.15029 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.206250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2063 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -23.992667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.9927 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 12.196333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.1963 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 11.303222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.3032 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -25.083111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.0831 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 13.803556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.8036 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 14.182222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.1822 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -23.831556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.8316 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 17.273111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.2731 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 14.103917 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.1039 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -19.273000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.2730 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.391333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.3913 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 8.472214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.47221 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -21.561929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.5619 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 15.392214 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.3922 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 9.965231 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.96523 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -23.875462 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.8755 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 19.434077 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.4341 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 12.815667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8157 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -20.280733 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.2807 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 21.704133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.7041 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 8.812692 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.81269 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -16.839154 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.8392 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 20.786000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.7860 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = 4.803591 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.80359 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = -22.993091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.9931 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1980 SHOW: average of selected elements = 21.766636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.7666 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 8.643294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.64329 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -23.085941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.0859 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 24.872824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.8728 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 9.570118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.57012 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -16.842882 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.8429 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.765706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.7657 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 4.229923 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.22992 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -16.703692 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.7037 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 24.162077 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.1621 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 2.851294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.85129 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -20.929941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.9299 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.961824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.9618 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 387.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 5.184600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.18460 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -18.750200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.7502 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 30.403800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.4038 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 394.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 6.191533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.19153 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -22.506000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.5060 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 30.016667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.0167 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 11.752647 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7526 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -21.708412 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7084 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 28.557647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.5576 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 13.678417 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.6784 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -18.080583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.0806 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 31.011833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.0118 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 13.524556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5246 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -14.904333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9043 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 27.288556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.2886 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 16.474091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4741 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -14.749091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.7491 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 25.667545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.6675 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 19.770235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.7702 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -13.265824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.2658 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 29.092824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.0928 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 22.507471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.5075 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -9.999118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.99912 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 23.840235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.8402 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 20.193077 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1931 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -12.212308 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2123 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 18.684846 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.6848 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 19.134353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.1344 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -17.411824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.4118 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 20.461235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.4612 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 22.693111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.6931 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -17.541333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.5413 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.036000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.0360 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 22.617000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.6170 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -21.422500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.4225 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 18.512900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.5129 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 18.186636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1866 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -21.897545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.8975 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 17.913273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.9133 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 18.721833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.7218 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -26.269083 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.2691 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.691667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.6917 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 20.557000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.5570 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -26.032000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.0320 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 21.392800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.3928 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 18.244500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2445 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -21.580944 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.5809 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 24.517611 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.5176 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 14.825059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.8251 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -25.000824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.0008 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 22.141941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.1419 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 644.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 19.140357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.1404 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -30.245143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.2451 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 24.002571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.0026 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 19.764889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.7649 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -27.528667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.5287 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 27.178889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.1789 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 15.576667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.5767 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -25.978333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.9783 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 27.618111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.6181 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 13.448176 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.4482 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -29.276647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.2766 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.531765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.5318 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 19.915000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.9150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -32.303882 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.3039 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 29.490765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.4908 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 15.954300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.9543 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -30.482700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.4827 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 32.403400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.4034 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 735.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 11.769600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7696 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -31.260200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.2602 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 31.102800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.1028 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 11.328067 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.3281 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -28.915867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.9159 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 34.876667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.8767 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 10.210533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2105 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -26.171400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.1714 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 30.365933 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.3659 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 774.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 9.012647 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.01265 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -31.054353 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.0544 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.672176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.6722 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 793.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 5.746000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.74600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -31.335667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.3357 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 31.936556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.9366 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 6.163750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.16375 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -25.865050 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.8650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 34.689950 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.6899 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 828.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 4.463000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.46300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -26.695647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.6956 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 26.530118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.5301 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.234941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.23494 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -31.611765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.6118 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 28.226706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.2267 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 0.097417 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.974167E-01 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -28.650333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.6503 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 33.096167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.0962 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 0.350700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.350700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -22.174650 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.1746 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 30.817800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.8178 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -1.434765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.43476 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -25.922471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.9225 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.608882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.6089 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -3.485529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.48553 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -30.789824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.7898 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 27.095059 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.0951 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -5.120818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.12082 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -28.408909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.4089 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 31.846273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.8463 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 957.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -4.592200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.59220 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -32.481800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.4818 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 34.114800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.1148 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 964.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -2.394769 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.39477 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -34.609385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.6094 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 31.243462 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.2435 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 978.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.758235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.75824 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -33.736471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.7365 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 33.931471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.9315 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 997.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -0.145000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.145000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -37.370333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.3703 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 38.581000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 38.5810 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 5.255941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.25594 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -36.616588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.6166 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 40.983941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 40.9839 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1034.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 6.983133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.98313 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -32.516400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.5164 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 37.423133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.4231 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 10.390842 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.3908 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = -36.132053 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.1321 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 38.919000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 38.9190 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1071.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 10.842727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.8427 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -29.818273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.8183 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 39.878727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.8787 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1085.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 13.908583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9086 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -30.528583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.5286 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 42.679333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 42.6793 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 16.260000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = -32.899818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.8998 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1980 SHOW: average of selected elements = 38.950545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 38.9505 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1114.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 18.960550 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.9605 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -32.911950 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.9120 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 43.465250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 43.4653 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 19.375000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.3750 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -38.441889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.4419 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 39.645889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.6459 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1149.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 19.687583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.6876 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -40.014333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.0143 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 34.467333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.4673 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.520111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.5201 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -41.785889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.7859 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 36.335222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.3352 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 14.099250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0992 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -37.996917 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.9969 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 38.592000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 38.5920 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 16.594000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.5940 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -35.838667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.8387 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 34.598889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.5989 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1201.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 15.952353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.9524 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -39.493235 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.4932 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 31.063059 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.0631 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1220.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 10.788667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7887 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -39.029111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.0291 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 34.111444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.1114 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 11.134917 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1349 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -34.344167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.3442 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 33.811250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.8112 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1245.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 11.912412 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9124 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -36.059588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.0596 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 28.321529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.3215 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 10.566200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5662 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -41.349650 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.3496 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 31.042550 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.0425 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1288.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 5.590000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.59000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -37.912583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.9126 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 32.595417 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.5954 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 5.804722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.80472 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -33.383222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.3832 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 26.779389 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.7794 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1323.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 7.309176 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.30918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -38.205765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.2058 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 25.363941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.3639 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 3.210750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.21075 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -42.181500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.1815 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 29.733400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.7334 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 0.117800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.117800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -37.042800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.0428 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 27.234800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.2348 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1373.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 1.392222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.39222 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -35.194556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.1946 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 24.105778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.1058 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 0.003000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.300000E-02 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -39.274800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.2748 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 23.051200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.0512 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -2.634444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.63444 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -39.566667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.5667 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 25.800111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.8001 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -5.098889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.09889 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -36.233000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.2330 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 24.141667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.1417 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1412.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -2.601353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.60135 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -33.585235 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.5852 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 20.915765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.9158 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -3.477850 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.47785 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = -41.223000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.2230 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1980 SHOW: average of selected elements = 21.141450 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.1414 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1455.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 1.621706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.62171 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -35.392118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.3921 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 18.770882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.7709 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1474.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 5.563833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.56383 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -36.892250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.8922 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.832250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.8322 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 6.024692 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.02469 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -39.243769 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.2438 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 20.629846 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.6298 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1503.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 10.774778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7748 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -37.035778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.0358 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 22.052222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.0522 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 12.868100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8681 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -41.624700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.6247 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 23.026800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.0268 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 14.095889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0959 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -39.089222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.0892 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 26.950667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.9507 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 17.316417 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3164 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -41.674750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.6747 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 25.642750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.6428 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1559.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 17.031300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0313 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -38.152900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.1529 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 21.467100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.4671 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 15.585765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.5858 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -34.231941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.2319 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 24.824941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.8249 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1590.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 19.897632 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.8976 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = -36.542684 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.5427 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1980 SHOW: average of selected elements = 29.484789 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.4848 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 22.826429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.8264 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -38.677500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.6775 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 25.562214 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.5622 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1628.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 21.234600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.2346 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -35.339800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.3398 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 21.565200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.5652 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1635.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 22.274357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.2744 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = -39.120286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.1203 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1980 SHOW: average of selected elements = 19.792429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.7924 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 17.761167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.7612 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -38.121000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.1210 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 16.846250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.8462 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 16.724444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.7244 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = -30.881889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.8819 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1980 SHOW: average of selected elements = 19.073833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.0738 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1686.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 15.473333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4733 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -34.343083 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.3431 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 14.778833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.7788 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1700.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 13.197706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1977 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -38.127706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.1277 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 17.443000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.4430 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1722.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 13.002133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0021 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -33.115000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.1150 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 20.875267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.8753 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 12.586882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5869 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -28.653412 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.6534 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 16.999471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.9995 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 8.981222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.98122 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -32.189889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.1899 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 15.222556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2226 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1768.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 7.137556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.13756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -33.043889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.0439 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 19.544778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.5448 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 8.479882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.47988 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -28.782118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.7821 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.063294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.0633 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 6.756533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.75653 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -27.693933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.6939 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 15.292467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2925 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 2.729462 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.72946 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -31.344154 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.3442 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 15.962154 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.9622 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1828.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 2.129882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.12988 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -29.720529 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.7205 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.775412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.7754 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 1.872000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.87200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = -24.733500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.7335 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1980 SHOW: average of selected elements = 18.785667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.7857 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1980 CNSsolve> do (y=$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 $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 0.753706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.753706 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -26.880647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.8806 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 13.426529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.4265 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -1.959800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.95980 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = -30.160400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1604 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1980 SHOW: average of selected elements = 17.526400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.5264 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -2.703231 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.70323 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = -26.747154 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.7472 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1980 SHOW: average of selected elements = 20.759462 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.7595 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -3.308111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.30811 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = -23.513778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.5138 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1980 SHOW: average of selected elements = 17.063889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.0639 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -7.389900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.38990 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = -25.541000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.5410 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1980 SHOW: average of selected elements = 15.671600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.6716 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1935.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -7.648765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.64876 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = -25.884765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.8848 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1980 SHOW: average of selected elements = 21.233529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.2335 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -7.940400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.94040 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = -21.179400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.1794 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1980 SHOW: average of selected elements = 20.307600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.3076 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = -4.313063 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.31306 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = -21.280812 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.2808 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1980 SHOW: average of selected elements = 23.140437 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1404 (real) CNSsolve> CNSsolve> do (x=$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 0.10 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 82751 intra-atom interactions NBONDS: found 9 nonbonded violations %atoms " -58 -LEU -HN " and " -58 -LEU -HB2 " only 0.08 A apart %atoms " -109 -LYS -HE1 " and " -109 -LYS -HZ3 " only 0.07 A apart NBONDS: found 81406 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 76056 intra-atom interactions %atoms " -52 -CYS -HN " and " -52 -CYS -HA " only 0.10 A apart NBONDS: found 78130 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 75331 intra-atom interactions NBONDS: found 75774 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =0.11E+07 grad(E)=851.714 E(BOND)=260607.205 E(ANGL)=301894.438 | | E(VDW )=537109.587 | ------------------------------------------------------------------------------- NBONDS: found 75932 intra-atom interactions NBONDS: found 75794 intra-atom interactions NBONDS: found 75780 intra-atom interactions NBONDS: found 76130 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =476700.231 grad(E)=509.662 E(BOND)=110443.219 E(ANGL)=71675.185 | | E(VDW )=294581.826 | ------------------------------------------------------------------------------- NBONDS: found 76216 intra-atom interactions NBONDS: found 76225 intra-atom interactions NBONDS: found 76102 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =426162.782 grad(E)=497.051 E(BOND)=111874.956 E(ANGL)=56013.137 | | E(VDW )=258274.689 | ------------------------------------------------------------------------------- NBONDS: found 76126 intra-atom interactions NBONDS: found 76130 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =417476.413 grad(E)=493.913 E(BOND)=111689.759 E(ANGL)=53467.199 | | E(VDW )=252319.455 | ------------------------------------------------------------------------------- NBONDS: found 76146 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0005 ----------------------- | Etotal =415781.606 grad(E)=492.057 E(BOND)=111802.491 E(ANGL)=53148.452 | | E(VDW )=250830.663 | ------------------------------------------------------------------------------- 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)=704593.402 E(kin)=908.766 temperature=306.406 | | Etotal =703684.636 grad(E)=659.414 E(BOND)=111802.491 E(ANGL)=53148.452 | | E(IMPR)=538733.693 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=420216.655 E(kin)=68548.997 temperature=23112.512 | | Etotal =351667.657 grad(E)=373.836 E(BOND)=52165.286 E(ANGL)=124616.363 | | E(IMPR)=174886.008 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84309 -28.11713 24.26310 velocity [A/ps] : -0.06543 0.80401 1.77424 ang. mom. [amu A/ps] :-307925.94872 -8848.09149-212344.00564 kin. ener. [Kcal/mol] : 90.33581 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2985 NBONDS: found 76411 intra-atom interactions NBONDS: found 75273 intra-atom interactions NBONDS: found 75605 intra-atom interactions NBONDS: found 75422 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =602003.380 grad(E)=541.409 E(BOND)=135092.394 E(ANGL)=74578.063 | | E(IMPR)=201386.249 E(VDW )=190946.673 | ------------------------------------------------------------------------------- NBONDS: found 75850 intra-atom interactions NBONDS: found 75755 intra-atom interactions NBONDS: found 75788 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =515788.389 grad(E)=464.220 E(BOND)=101549.565 E(ANGL)=38143.521 | | E(IMPR)=176138.677 E(VDW )=199956.626 | ------------------------------------------------------------------------------- NBONDS: found 75824 intra-atom interactions NBONDS: found 75811 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =504960.576 grad(E)=457.927 E(BOND)=99389.847 E(ANGL)=33311.514 | | E(IMPR)=174094.254 E(VDW )=198164.961 | ------------------------------------------------------------------------------- NBONDS: found 75826 intra-atom interactions NBONDS: found 75809 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =501553.017 grad(E)=458.134 E(BOND)=99241.156 E(ANGL)=32197.748 | | E(IMPR)=172409.599 E(VDW )=197704.514 | ------------------------------------------------------------------------------- NBONDS: found 75820 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =499764.853 grad(E)=457.039 E(BOND)=99430.016 E(ANGL)=31675.875 | | E(IMPR)=171535.238 E(VDW )=197123.724 | ------------------------------------------------------------------------------- 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)=500675.254 E(kin)=910.401 temperature=306.958 | | Etotal =499764.853 grad(E)=457.039 E(BOND)=99430.016 E(ANGL)=31675.875 | | E(IMPR)=171535.238 E(VDW )=197123.724 | ------------------------------------------------------------------------------- NBONDS: found 75803 intra-atom interactions NBONDS: found 75805 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=499669.759 E(kin)=1958.810 temperature=660.448 | | Etotal =497710.948 grad(E)=459.630 E(BOND)=100398.837 E(ANGL)=31466.206 | | E(IMPR)=168697.755 E(VDW )=197148.150 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85762 -28.10817 24.25013 velocity [A/ps] : -0.06939 0.00186 0.13245 ang. mom. [amu A/ps] : -14199.02702 15941.66543 -35040.74504 kin. ener. [Kcal/mol] : 0.53178 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 73504 intra-atom interactions NBONDS: found 74865 intra-atom interactions NBONDS: found 74902 intra-atom interactions NBONDS: found 74908 intra-atom interactions NBONDS: found 74993 intra-atom interactions NBONDS: found 75066 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =101761.258 grad(E)=107.135 E(BOND)=3628.021 E(ANGL)=36715.490 | | E(IMPR)=61225.494 E(VDW )=192.253 | ------------------------------------------------------------------------------- NBONDS: found 75089 intra-atom interactions NBONDS: found 75016 intra-atom interactions NBONDS: found 73536 intra-atom interactions NBONDS: found 74943 intra-atom interactions NBONDS: found 74973 intra-atom interactions NBONDS: found 74935 intra-atom interactions NBONDS: found 74873 intra-atom interactions NBONDS: found 74973 intra-atom interactions NBONDS: found 75052 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0006 ----------------------- | Etotal =43829.718 grad(E)=86.421 E(BOND)=2199.873 E(ANGL)=18336.051 | | E(IMPR)=23163.753 E(VDW )=130.041 | ------------------------------------------------------------------------------- NBONDS: found 75008 intra-atom interactions NBONDS: found 74913 intra-atom interactions NBONDS: found 74893 intra-atom interactions NBONDS: found 74857 intra-atom interactions --------------- cycle= 75 ------ stepsize= -0.0001 ----------------------- | Etotal =14373.709 grad(E)=43.282 E(BOND)=694.624 E(ANGL)=6353.207 | | E(IMPR)=7293.395 E(VDW )=32.483 | ------------------------------------------------------------------------------- NBONDS: found 74881 intra-atom interactions NBONDS: found 74916 intra-atom interactions NBONDS: found 74897 intra-atom interactions NBONDS: found 74916 intra-atom interactions NBONDS: found 74927 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0017 ----------------------- | Etotal =6955.482 grad(E)=56.815 E(BOND)=890.704 E(ANGL)=3796.459 | | E(IMPR)=2215.825 E(VDW )=52.495 | ------------------------------------------------------------------------------- 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)=7113.535 E(kin)=898.433 temperature=302.923 | | Etotal =6215.102 grad(E)=26.063 E(BOND)=277.235 E(ANGL)=2718.888 | | E(IMPR)=3205.262 E(VDW )=13.717 | ------------------------------------------------------------------------------- NBONDS: found 74927 intra-atom interactions NBONDS: found 74953 intra-atom interactions NBONDS: found 74904 intra-atom interactions NBONDS: found 74911 intra-atom interactions NBONDS: found 74915 intra-atom interactions NBONDS: found 74925 intra-atom interactions NBONDS: found 74935 intra-atom interactions NBONDS: found 74938 intra-atom interactions NBONDS: found 74926 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=1842.719 E(kin)=905.046 temperature=305.152 | | Etotal =937.674 grad(E)=36.487 E(BOND)=329.003 E(ANGL)=562.616 | | E(IMPR)=44.795 E(VDW )=1.259 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.83246 -28.09889 24.25047 velocity [A/ps] : 0.06588 -0.04068 0.05085 ang. mom. [amu A/ps] : -53501.72802 -33139.21718 -71815.44745 kin. ener. [Kcal/mol] : 0.20407 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 74900 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =2560.273 grad(E)=14.825 E(BOND)=18.696 E(ANGL)=137.182 | | E(DIHE)=30.864 E(IMPR)=24.637 E(VDW )=2348.894 | ------------------------------------------------------------------------------- NBONDS: found 74876 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =2513.042 grad(E)=14.650 E(BOND)=17.130 E(ANGL)=134.187 | | E(DIHE)=26.192 E(IMPR)=21.946 E(VDW )=2313.587 | ------------------------------------------------------------------------------- NBONDS: found 74852 intra-atom interactions --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =2510.795 grad(E)=14.650 E(BOND)=17.335 E(ANGL)=133.725 | | E(DIHE)=26.049 E(IMPR)=22.616 E(VDW )=2311.070 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =2510.365 grad(E)=14.631 E(BOND)=17.326 E(ANGL)=133.646 | | E(DIHE)=25.953 E(IMPR)=22.281 E(VDW )=2311.160 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0007 ----------------------- | Etotal =2509.961 grad(E)=14.637 E(BOND)=17.586 E(ANGL)=133.364 | | E(DIHE)=25.719 E(IMPR)=22.370 E(VDW )=2310.923 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =2509.417 grad(E)=14.631 E(BOND)=17.368 E(ANGL)=133.520 | | E(DIHE)=25.839 E(IMPR)=22.308 E(VDW )=2310.381 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =2509.413 grad(E)=14.630 E(BOND)=17.367 E(ANGL)=133.532 | | E(DIHE)=25.848 E(IMPR)=22.276 E(VDW )=2310.390 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0007 ----------------------- | Etotal =2509.413 grad(E)=14.630 E(BOND)=17.368 E(ANGL)=133.530 | | E(DIHE)=25.848 E(IMPR)=22.277 E(VDW )=2310.390 | ------------------------------------------------------------------------------- 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)=3419.970 E(kin)=910.558 temperature=307.011 | | Etotal =2509.413 grad(E)=14.630 E(BOND)=17.367 E(ANGL)=133.530 | | E(DIHE)=25.848 E(IMPR)=22.277 E(VDW )=2310.390 | ------------------------------------------------------------------------------- NBONDS: found 74868 intra-atom interactions NBONDS: found 74862 intra-atom interactions NBONDS: found 74837 intra-atom interactions NBONDS: found 74836 intra-atom interactions NBONDS: found 74811 intra-atom interactions NBONDS: found 74811 intra-atom interactions NBONDS: found 74815 intra-atom interactions NBONDS: found 74800 intra-atom interactions NBONDS: found 74851 intra-atom interactions NBONDS: found 74773 intra-atom interactions NBONDS: found 74824 intra-atom interactions NBONDS: found 74836 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=4278.939 E(kin)=897.338 temperature=302.553 | | Etotal =3381.601 grad(E)=37.282 E(BOND)=254.147 E(ANGL)=580.341 | | E(DIHE)=26.735 E(IMPR)=131.425 E(VDW )=2388.952 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.35694 -27.81367 24.21311 velocity [A/ps] : -0.60253 0.01734 0.04774 ang. mom. [amu A/ps] : -1728.77484 4001.43935 6374.95986 kin. ener. [Kcal/mol] : 0.45133 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 =2506.441 grad(E)=14.603 E(BOND)=18.011 E(ANGL)=133.180 | | E(DIHE)=22.835 E(IMPR)=22.404 E(VDW )=2310.011 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0003 ----------------------- | Etotal =2505.052 grad(E)=14.603 E(BOND)=18.156 E(ANGL)=133.319 | | E(DIHE)=21.800 E(IMPR)=22.346 E(VDW )=2309.430 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =2504.899 grad(E)=14.602 E(BOND)=18.172 E(ANGL)=133.288 | | E(DIHE)=21.804 E(IMPR)=22.339 E(VDW )=2309.296 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0004 ----------------------- | Etotal =2504.886 grad(E)=14.602 E(BOND)=18.178 E(ANGL)=133.271 | | E(DIHE)=21.769 E(IMPR)=22.350 E(VDW )=2309.318 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= -0.0002 ----------------------- | Etotal =2504.883 grad(E)=14.602 E(BOND)=18.178 E(ANGL)=133.268 | | E(DIHE)=21.772 E(IMPR)=22.342 E(VDW )=2309.323 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0003 ----------------------- | Etotal =2504.882 grad(E)=14.602 E(BOND)=18.178 E(ANGL)=133.270 | | E(DIHE)=21.770 E(IMPR)=22.342 E(VDW )=2309.322 | ------------------------------------------------------------------------------- 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. ( 18 CG2 | 18 HG23) 1.058 1.080 -0.022 0.472 1000.000 ( 20 CH2 | 20 HH2 ) 1.059 1.080 -0.021 0.422 1000.000 ( 81 NH2 | 81 HH21) 0.963 1.000 -0.037 1.382 1000.000 ( 115 CG2 | 115 HG21) 1.059 1.080 -0.021 0.428 1000.000 Number of violations greater 0.020: 4 RMS deviation= 0.004 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.622 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 = 37.216701 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_20.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: 14:06:00 on 13-Sep-2010 Program stopped at: 14:06:05 on 13-Sep-2010 CPU time used: 4.9223 seconds ============================================================