============================================================ | | | 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: 13:33:41 on 10-Jun-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_hr46.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="hr46_h2o.mtf"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="hr46_h2o.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/HR4653B/cns/calc30a/template_hr46.pdb opened. COOR>ATOM 1 N MET A 1 1.329 0.000 0.000 1.00 0.00 MAPIC: Atom numbers being modified %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -C +N +CA +CB not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C +N not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. %PATCH-ERR: to be deleted dihedral -CB -CA -C -O not found in molecular structure. MAPIC: Atom numbers being modified SEGMNT: 91 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 1507(MAXA= 200000) NBOND= 1522(MAXB= 200000) -> NTHETA= 2754(MAXT= 400000) NGRP= 93(MAXGRP= 200000) -> NPHI= 2277(MAXP= 400000) NIMPHI= 793(MAXIMP= 200000) -> NNB= 474(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 1507 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/HR4653B/cns/calc30a/template_hr46.pdb opened. COOR>ATOM 1 N MET A 1 1.329 0.000 0.000 1.00 0.00 COOR>ATOM 2 H MET A 1 1.808 0.000 0.855 1.00 20.41 %READC-ERR: atom 1 MET H not found in molecular structure %READC-ERR: atom 1 MET HB3 not found in molecular structure %READC-ERR: atom 1 MET HG3 not found in molecular structure %READC-ERR: atom 2 GLY H not found in molecular structure %READC-ERR: atom 2 GLY HA3 not found in molecular structure %READC-ERR: atom 3 HIS H not found in molecular structure %READC-ERR: atom 3 HIS HB3 not found in molecular structure %READC-ERR: atom 4 HIS H not found in molecular structure %READC-ERR: atom 4 HIS HB3 not found in molecular structure %READC-ERR: atom 5 HIS H not found in molecular structure %READC-ERR: atom 5 HIS HB3 not found in molecular structure %READC-ERR: atom 6 HIS H not found in molecular structure %READC-ERR: atom 6 HIS HB3 not found in molecular structure %READC-ERR: atom 7 HIS H not found in molecular structure %READC-ERR: atom 7 HIS HB3 not found in molecular structure %READC-ERR: atom 8 HIS H not found in molecular structure %READC-ERR: atom 8 HIS HB3 not found in molecular structure %READC-ERR: atom 9 SER H not found in molecular structure %READC-ERR: atom 9 SER HB3 not found in molecular structure %READC-ERR: atom 10 HIS H not found in molecular structure %READC-ERR: atom 10 HIS HB3 not found in molecular structure %READC-ERR: atom 11 MET H not found in molecular structure %READC-ERR: atom 11 MET HB3 not found in molecular structure %READC-ERR: atom 11 MET HG3 not found in molecular structure %READC-ERR: atom 12 ALA H not found in molecular structure %READC-ERR: atom 13 LYS H not found in molecular structure %READC-ERR: atom 13 LYS HB3 not found in molecular structure %READC-ERR: atom 13 LYS HG3 not found in molecular structure %READC-ERR: atom 13 LYS HD3 not found in molecular structure %READC-ERR: atom 13 LYS HE3 not found in molecular structure %READC-ERR: atom 14 PRO HB3 not found in molecular structure %READC-ERR: atom 14 PRO HG3 not found in molecular structure %READC-ERR: atom 14 PRO HD3 not found in molecular structure %READC-ERR: atom 15 THR H not found in molecular structure %READC-ERR: atom 16 ALA H not found in molecular structure %READC-ERR: atom 17 ARG H not found in molecular structure %READC-ERR: atom 17 ARG HB3 not found in molecular structure %READC-ERR: atom 17 ARG HG3 not found in molecular structure %READC-ERR: atom 17 ARG HD3 not found in molecular structure %READC-ERR: atom 18 GLY H not found in molecular structure %READC-ERR: atom 18 GLY HA3 not found in molecular structure %READC-ERR: atom 19 GLU H not found in molecular structure %READC-ERR: atom 19 GLU HB3 not found in molecular structure %READC-ERR: atom 19 GLU HG3 not found in molecular structure %READC-ERR: atom 20 ALA H not found in molecular structure %READC-ERR: atom 21 GLY H not found in molecular structure %READC-ERR: atom 21 GLY HA3 not found in molecular structure %READC-ERR: atom 22 SER H not found in molecular structure %READC-ERR: atom 22 SER HB3 not found in molecular structure %READC-ERR: atom 23 ARG H not found in molecular structure %READC-ERR: atom 23 ARG HB3 not found in molecular structure %READC-ERR: atom 23 ARG HG3 not found in molecular structure %READC-ERR: atom 23 ARG HD3 not found in molecular structure %READC-ERR: atom 24 ASP H not found in molecular structure %READC-ERR: atom 24 ASP HB3 not found in molecular structure %READC-ERR: atom 25 GLU H not found in molecular structure %READC-ERR: atom 25 GLU HB3 not found in molecular structure %READC-ERR: atom 25 GLU HG3 not found in molecular structure %READC-ERR: atom 26 ARG H not found in molecular structure %READC-ERR: atom 26 ARG HB3 not found in molecular structure %READC-ERR: atom 26 ARG HG3 not found in molecular structure %READC-ERR: atom 26 ARG HD3 not found in molecular structure %READC-ERR: atom 27 ARG H not found in molecular structure %READC-ERR: atom 27 ARG HB3 not found in molecular structure %READC-ERR: atom 27 ARG HG3 not found in molecular structure %READC-ERR: atom 27 ARG HD3 not found in molecular structure %READC-ERR: atom 28 ALA H not found in molecular structure %READC-ERR: atom 29 LEU H not found in molecular structure %READC-ERR: atom 29 LEU HB3 not found in molecular structure %READC-ERR: atom 30 ALA H not found in molecular structure %READC-ERR: atom 31 MET H not found in molecular structure %READC-ERR: atom 31 MET HB3 not found in molecular structure %READC-ERR: atom 31 MET HG3 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 ILE H not found in molecular structure %READC-ERR: atom 33 ILE HG13 not found in molecular structure %READC-ERR: atom 34 PRO HB3 not found in molecular structure %READC-ERR: atom 34 PRO HG3 not found in molecular structure %READC-ERR: atom 34 PRO HD3 not found in molecular structure %READC-ERR: atom 35 PHE H not found in molecular structure %READC-ERR: atom 35 PHE HB3 not found in molecular structure %READC-ERR: atom 36 PRO HB3 not found in molecular structure %READC-ERR: atom 36 PRO HG3 not found in molecular structure %READC-ERR: atom 36 PRO HD3 not found in molecular structure %READC-ERR: atom 37 THR H not found in molecular structure %READC-ERR: atom 38 ASP H not found in molecular structure %READC-ERR: atom 38 ASP HB3 not found in molecular structure %READC-ERR: atom 39 LYS H not found in molecular structure %READC-ERR: atom 39 LYS HB3 not found in molecular structure %READC-ERR: atom 39 LYS HG3 not found in molecular structure %READC-ERR: atom 39 LYS HD3 not found in molecular structure %READC-ERR: atom 39 LYS HE3 not found in molecular structure %READC-ERR: atom 40 ILE H not found in molecular structure %READC-ERR: atom 40 ILE HG13 not found in molecular structure %READC-ERR: atom 41 VAL H not found in molecular structure %READC-ERR: atom 42 ASN H not found in molecular structure %READC-ERR: atom 42 ASN HB3 not found in molecular structure %READC-ERR: atom 43 LEU H not found in molecular structure %READC-ERR: atom 43 LEU HB3 not found in molecular structure %READC-ERR: atom 44 PRO HB3 not found in molecular structure %READC-ERR: atom 44 PRO HG3 not found in molecular structure %READC-ERR: atom 44 PRO HD3 not found in molecular structure %READC-ERR: atom 45 VAL H not found in molecular structure %READC-ERR: atom 46 ASP H not found in molecular structure %READC-ERR: atom 46 ASP HB3 not found in molecular structure %READC-ERR: atom 47 ASP H not found in molecular structure %READC-ERR: atom 47 ASP HB3 not found in molecular structure %READC-ERR: atom 48 PHE H not found in molecular structure %READC-ERR: atom 48 PHE HB3 not found in molecular structure %READC-ERR: atom 49 ASN H not found in molecular structure %READC-ERR: atom 49 ASN HB3 not found in molecular structure %READC-ERR: atom 50 GLU H not found in molecular structure %READC-ERR: atom 50 GLU HB3 not found in molecular structure %READC-ERR: atom 50 GLU HG3 not found in molecular structure %READC-ERR: atom 51 LEU H not found in molecular structure %READC-ERR: atom 51 LEU HB3 not found in molecular structure %READC-ERR: atom 52 LEU H not found in molecular structure %READC-ERR: atom 52 LEU HB3 not found in molecular structure %READC-ERR: atom 53 ALA H not found in molecular structure %READC-ERR: atom 54 ARG H not found in molecular structure %READC-ERR: atom 54 ARG HB3 not found in molecular structure %READC-ERR: atom 54 ARG HG3 not found in molecular structure %READC-ERR: atom 54 ARG HD3 not found in molecular structure %READC-ERR: atom 55 TYR H not found in molecular structure %READC-ERR: atom 55 TYR HB3 not found in molecular structure %READC-ERR: atom 56 PRO HB3 not found in molecular structure %READC-ERR: atom 56 PRO HG3 not found in molecular structure %READC-ERR: atom 56 PRO HD3 not found in molecular structure %READC-ERR: atom 57 LEU H not found in molecular structure %READC-ERR: atom 57 LEU HB3 not found in molecular structure %READC-ERR: atom 58 THR H not found in molecular structure %READC-ERR: atom 59 GLU H not found in molecular structure %READC-ERR: atom 59 GLU HB3 not found in molecular structure %READC-ERR: atom 59 GLU HG3 not found in molecular structure %READC-ERR: atom 60 SER H not found in molecular structure %READC-ERR: atom 60 SER HB3 not found in molecular structure %READC-ERR: atom 61 GLN H not found in molecular structure %READC-ERR: atom 61 GLN HB3 not found in molecular structure %READC-ERR: atom 61 GLN HG3 not found in molecular structure %READC-ERR: atom 62 LEU H not found in molecular structure %READC-ERR: atom 62 LEU HB3 not found in molecular structure %READC-ERR: atom 63 ALA H not found in molecular structure %READC-ERR: atom 64 LEU H not found in molecular structure %READC-ERR: atom 64 LEU HB3 not found in molecular structure %READC-ERR: atom 65 VAL H not found in molecular structure %READC-ERR: atom 66 ARG H not found in molecular structure %READC-ERR: atom 66 ARG HB3 not found in molecular structure %READC-ERR: atom 66 ARG HG3 not found in molecular structure %READC-ERR: atom 66 ARG HD3 not found in molecular structure %READC-ERR: atom 67 ASP H not found in molecular structure %READC-ERR: atom 67 ASP HB3 not found in molecular structure %READC-ERR: atom 68 ILE H not found in molecular structure %READC-ERR: atom 68 ILE HG13 not found in molecular structure %READC-ERR: atom 69 ARG H not found in molecular structure %READC-ERR: atom 69 ARG HB3 not found in molecular structure %READC-ERR: atom 69 ARG HG3 not found in molecular structure %READC-ERR: atom 69 ARG HD3 not found in molecular structure %READC-ERR: atom 70 ARG H not found in molecular structure %READC-ERR: atom 70 ARG HB3 not found in molecular structure %READC-ERR: atom 70 ARG HG3 not found in molecular structure %READC-ERR: atom 70 ARG 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 GLY H not found in molecular structure %READC-ERR: atom 72 GLY HA3 not found in molecular structure %READC-ERR: atom 73 LYS H not found in molecular structure %READC-ERR: atom 73 LYS HB3 not found in molecular structure %READC-ERR: atom 73 LYS HG3 not found in molecular structure %READC-ERR: atom 73 LYS HD3 not found in molecular structure %READC-ERR: atom 73 LYS HE3 not found in molecular structure %READC-ERR: atom 74 ASN H not found in molecular structure %READC-ERR: atom 74 ASN HB3 not found in molecular structure %READC-ERR: atom 75 LYS H not found in molecular structure %READC-ERR: atom 75 LYS HB3 not found in molecular structure %READC-ERR: atom 75 LYS HG3 not found in molecular structure %READC-ERR: atom 75 LYS HD3 not found in molecular structure %READC-ERR: atom 75 LYS HE3 not found in molecular structure %READC-ERR: atom 76 VAL H not found in molecular structure %READC-ERR: atom 77 ALA H not found in molecular structure %READC-ERR: atom 78 ALA H not found in molecular structure %READC-ERR: atom 79 GLN H not found in molecular structure %READC-ERR: atom 79 GLN HB3 not found in molecular structure %READC-ERR: atom 79 GLN HG3 not found in molecular structure %READC-ERR: atom 80 ASN H not found in molecular structure %READC-ERR: atom 80 ASN HB3 not found in molecular structure %READC-ERR: atom 81 TYR H not found in molecular structure %READC-ERR: atom 81 TYR HB3 not found in molecular structure %READC-ERR: atom 82 ARG H not found in molecular structure %READC-ERR: atom 82 ARG HB3 not found in molecular structure %READC-ERR: atom 82 ARG HG3 not found in molecular structure %READC-ERR: atom 82 ARG HD3 not found in molecular structure %READC-ERR: atom 83 LYS H not found in molecular structure %READC-ERR: atom 83 LYS HB3 not found in molecular structure %READC-ERR: atom 83 LYS HG3 not found in molecular structure %READC-ERR: atom 83 LYS HD3 not found in molecular structure %READC-ERR: atom 83 LYS HE3 not found in molecular structure %READC-ERR: atom 84 ARG H not found in molecular structure %READC-ERR: atom 84 ARG HB3 not found in molecular structure %READC-ERR: atom 84 ARG HG3 not found in molecular structure %READC-ERR: atom 84 ARG HD3 not found in molecular structure %READC-ERR: atom 85 LYS H not found in molecular structure %READC-ERR: atom 85 LYS HB3 not found in molecular structure %READC-ERR: atom 85 LYS HG3 not found in molecular structure %READC-ERR: atom 85 LYS HD3 not found in molecular structure %READC-ERR: atom 85 LYS HE3 not found in molecular structure %READC-ERR: atom 86 LEU H not found in molecular structure %READC-ERR: atom 86 LEU HB3 not found in molecular structure %READC-ERR: atom 87 GLU H not found in molecular structure %READC-ERR: atom 87 GLU HB3 not found in molecular structure %READC-ERR: atom 87 GLU HG3 not found in molecular structure %READC-ERR: atom 88 THR H not found in molecular structure %READC-ERR: atom 89 ILE H not found in molecular structure %READC-ERR: atom 89 ILE HG13 not found in molecular structure %READC-ERR: atom 90 VAL H not found in molecular structure %READC-ERR: atom 91 GLN H not found in molecular structure %READC-ERR: atom 91 GLN HB3 not found in molecular structure %READC-ERR: atom 91 GLN HG3 not found in molecular structure %READC-ERR: atom 91 GLN O not found in molecular structure CNSsolve> set echo=off end SELRPN: 2 atoms have been selected out of 1507 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 ( ALA 12 N ) 181.00 ( ALA 12 N ) ( ALA 12 N ) 12 ( ALA 12 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 12 C ) ( ALA 12 C ) 12 ( ALA 12 C ) ALA SHOW: sum over selected elements = 1.000000 ( LYS 13 N ) 191.00 ( LYS 13 N ) ( LYS 13 N ) 13 ( LYS 13 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 13 C ) ( LYS 13 C ) 13 ( LYS 13 C ) LYS SHOW: sum over selected elements = 1.000000 ( PRO 14 N ) 213.00 ( PRO 14 N ) ( PRO 14 N ) 14 ( PRO 14 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 14 C ) ( PRO 14 C ) 14 ( PRO 14 C ) PRO SHOW: sum over selected elements = 1.000000 ( THR 15 N ) 227.00 ( THR 15 N ) ( THR 15 N ) 15 ( THR 15 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 15 C ) ( THR 15 C ) 15 ( THR 15 C ) THR SHOW: sum over selected elements = 1.000000 ( ALA 16 N ) 241.00 ( ALA 16 N ) ( ALA 16 N ) 16 ( ALA 16 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 16 C ) ( ALA 16 C ) 16 ( ALA 16 C ) ALA SHOW: sum over selected elements = 1.000000 ( ARG 17 N ) 251.00 ( ARG 17 N ) ( ARG 17 N ) 17 ( ARG 17 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 17 C ) ( ARG 17 C ) 17 ( ARG 17 C ) ARG SHOW: sum over selected elements = 1.000000 ( GLY 18 N ) 275.00 ( GLY 18 N ) ( GLY 18 N ) 18 ( GLY 18 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 18 C ) ( GLY 18 C ) 18 ( GLY 18 C ) GLY SHOW: sum over selected elements = 1.000000 ( GLU 19 N ) 282.00 ( GLU 19 N ) ( GLU 19 N ) 19 ( GLU 19 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 19 C ) ( GLU 19 C ) 19 ( GLU 19 C ) GLU SHOW: sum over selected elements = 1.000000 ( ALA 20 N ) 297.00 ( ALA 20 N ) ( ALA 20 N ) 20 ( ALA 20 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 20 C ) ( ALA 20 C ) 20 ( ALA 20 C ) ALA SHOW: sum over selected elements = 1.000000 ( GLY 21 N ) 307.00 ( GLY 21 N ) ( GLY 21 N ) 21 ( GLY 21 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 21 C ) ( GLY 21 C ) 21 ( GLY 21 C ) GLY SHOW: sum over selected elements = 1.000000 ( SER 22 N ) 314.00 ( SER 22 N ) ( SER 22 N ) 22 ( SER 22 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 22 C ) ( SER 22 C ) 22 ( SER 22 C ) SER SHOW: sum over selected elements = 1.000000 ( ARG 23 N ) 325.00 ( ARG 23 N ) ( ARG 23 N ) 23 ( ARG 23 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 23 C ) ( ARG 23 C ) 23 ( ARG 23 C ) ARG SHOW: sum over selected elements = 1.000000 ( ASP 24 N ) 349.00 ( ASP 24 N ) ( ASP 24 N ) 24 ( ASP 24 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 24 C ) ( ASP 24 C ) 24 ( ASP 24 C ) ASP SHOW: sum over selected elements = 1.000000 ( GLU 25 N ) 361.00 ( GLU 25 N ) ( GLU 25 N ) 25 ( GLU 25 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 25 C ) ( GLU 25 C ) 25 ( GLU 25 C ) GLU SHOW: sum over selected elements = 1.000000 ( ARG 26 N ) 376.00 ( ARG 26 N ) ( ARG 26 N ) 26 ( ARG 26 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 26 C ) ( ARG 26 C ) 26 ( ARG 26 C ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 27 N ) 400.00 ( ARG 27 N ) ( ARG 27 N ) 27 ( ARG 27 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 27 C ) ( ARG 27 C ) 27 ( ARG 27 C ) ARG SHOW: sum over selected elements = 1.000000 ( ALA 28 N ) 424.00 ( ALA 28 N ) ( ALA 28 N ) 28 ( ALA 28 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 28 C ) ( ALA 28 C ) 28 ( ALA 28 C ) ALA SHOW: sum over selected elements = 1.000000 ( LEU 29 N ) 434.00 ( LEU 29 N ) ( LEU 29 N ) 29 ( LEU 29 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 29 C ) ( LEU 29 C ) 29 ( LEU 29 C ) LEU SHOW: sum over selected elements = 1.000000 ( ALA 30 N ) 453.00 ( ALA 30 N ) ( ALA 30 N ) 30 ( ALA 30 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 30 C ) ( ALA 30 C ) 30 ( ALA 30 C ) ALA SHOW: sum over selected elements = 1.000000 ( MET 31 N ) 463.00 ( MET 31 N ) ( MET 31 N ) 31 ( MET 31 N ) MET SHOW: sum over selected elements = 1.000000 ( MET 31 C ) ( MET 31 C ) 31 ( MET 31 C ) MET SHOW: sum over selected elements = 1.000000 ( LYS 32 N ) 480.00 ( 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 ( ILE 33 N ) 502.00 ( ILE 33 N ) ( ILE 33 N ) 33 ( ILE 33 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 33 C ) ( ILE 33 C ) 33 ( ILE 33 C ) ILE SHOW: sum over selected elements = 1.000000 ( PRO 34 N ) 521.00 ( PRO 34 N ) ( PRO 34 N ) 34 ( PRO 34 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 34 C ) ( PRO 34 C ) 34 ( PRO 34 C ) PRO SHOW: sum over selected elements = 1.000000 ( PHE 35 N ) 535.00 ( PHE 35 N ) ( PHE 35 N ) 35 ( PHE 35 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 35 C ) ( PHE 35 C ) 35 ( PHE 35 C ) PHE SHOW: sum over selected elements = 1.000000 ( PRO 36 N ) 555.00 ( PRO 36 N ) ( PRO 36 N ) 36 ( PRO 36 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 36 C ) ( PRO 36 C ) 36 ( PRO 36 C ) PRO SHOW: sum over selected elements = 1.000000 ( THR 37 N ) 569.00 ( THR 37 N ) ( THR 37 N ) 37 ( THR 37 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 37 C ) ( THR 37 C ) 37 ( THR 37 C ) THR SHOW: sum over selected elements = 1.000000 ( ASP 38 N ) 583.00 ( ASP 38 N ) ( ASP 38 N ) 38 ( ASP 38 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 38 C ) ( ASP 38 C ) 38 ( ASP 38 C ) ASP SHOW: sum over selected elements = 1.000000 ( LYS 39 N ) 595.00 ( LYS 39 N ) ( LYS 39 N ) 39 ( LYS 39 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 39 C ) ( LYS 39 C ) 39 ( LYS 39 C ) LYS SHOW: sum over selected elements = 1.000000 ( ILE 40 N ) 617.00 ( ILE 40 N ) ( ILE 40 N ) 40 ( ILE 40 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 40 C ) ( ILE 40 C ) 40 ( ILE 40 C ) ILE SHOW: sum over selected elements = 1.000000 ( VAL 41 N ) 636.00 ( VAL 41 N ) ( VAL 41 N ) 41 ( VAL 41 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 41 C ) ( VAL 41 C ) 41 ( VAL 41 C ) VAL SHOW: sum over selected elements = 1.000000 ( ASN 42 N ) 652.00 ( ASN 42 N ) ( ASN 42 N ) 42 ( ASN 42 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 42 C ) ( ASN 42 C ) 42 ( ASN 42 C ) ASN SHOW: sum over selected elements = 1.000000 ( LEU 43 N ) 666.00 ( LEU 43 N ) ( LEU 43 N ) 43 ( LEU 43 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 43 C ) ( LEU 43 C ) 43 ( LEU 43 C ) LEU SHOW: sum over selected elements = 1.000000 ( PRO 44 N ) 685.00 ( PRO 44 N ) ( PRO 44 N ) 44 ( PRO 44 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 44 C ) ( PRO 44 C ) 44 ( PRO 44 C ) PRO SHOW: sum over selected elements = 1.000000 ( VAL 45 N ) 699.00 ( VAL 45 N ) ( VAL 45 N ) 45 ( VAL 45 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 45 C ) ( VAL 45 C ) 45 ( VAL 45 C ) VAL SHOW: sum over selected elements = 1.000000 ( ASP 46 N ) 715.00 ( ASP 46 N ) ( ASP 46 N ) 46 ( ASP 46 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 46 C ) ( ASP 46 C ) 46 ( ASP 46 C ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 47 N ) 727.00 ( 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 ( PHE 48 N ) 739.00 ( PHE 48 N ) ( PHE 48 N ) 48 ( PHE 48 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 48 C ) ( PHE 48 C ) 48 ( PHE 48 C ) PHE SHOW: sum over selected elements = 1.000000 ( ASN 49 N ) 759.00 ( ASN 49 N ) ( ASN 49 N ) 49 ( ASN 49 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 49 C ) ( ASN 49 C ) 49 ( ASN 49 C ) ASN SHOW: sum over selected elements = 1.000000 ( GLU 50 N ) 773.00 ( GLU 50 N ) ( GLU 50 N ) 50 ( GLU 50 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 50 C ) ( GLU 50 C ) 50 ( GLU 50 C ) GLU SHOW: sum over selected elements = 1.000000 ( LEU 51 N ) 788.00 ( 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 ( LEU 52 N ) 807.00 ( LEU 52 N ) ( LEU 52 N ) 52 ( LEU 52 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 52 C ) ( LEU 52 C ) 52 ( LEU 52 C ) LEU SHOW: sum over selected elements = 1.000000 ( ALA 53 N ) 826.00 ( ALA 53 N ) ( ALA 53 N ) 53 ( ALA 53 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 53 C ) ( ALA 53 C ) 53 ( ALA 53 C ) ALA SHOW: sum over selected elements = 1.000000 ( ARG 54 N ) 836.00 ( ARG 54 N ) ( ARG 54 N ) 54 ( ARG 54 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 54 C ) ( ARG 54 C ) 54 ( ARG 54 C ) ARG SHOW: sum over selected elements = 1.000000 ( TYR 55 N ) 860.00 ( TYR 55 N ) ( TYR 55 N ) 55 ( TYR 55 N ) TYR SHOW: sum over selected elements = 1.000000 ( TYR 55 C ) ( TYR 55 C ) 55 ( TYR 55 C ) TYR SHOW: sum over selected elements = 1.000000 ( PRO 56 N ) 881.00 ( PRO 56 N ) ( PRO 56 N ) 56 ( PRO 56 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 56 C ) ( PRO 56 C ) 56 ( PRO 56 C ) PRO SHOW: sum over selected elements = 1.000000 ( LEU 57 N ) 895.00 ( LEU 57 N ) ( LEU 57 N ) 57 ( LEU 57 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 57 C ) ( LEU 57 C ) 57 ( LEU 57 C ) LEU SHOW: sum over selected elements = 1.000000 ( THR 58 N ) 914.00 ( THR 58 N ) ( THR 58 N ) 58 ( THR 58 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 58 C ) ( THR 58 C ) 58 ( THR 58 C ) THR SHOW: sum over selected elements = 1.000000 ( GLU 59 N ) 928.00 ( GLU 59 N ) ( GLU 59 N ) 59 ( GLU 59 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 59 C ) ( GLU 59 C ) 59 ( GLU 59 C ) GLU SHOW: sum over selected elements = 1.000000 ( SER 60 N ) 943.00 ( SER 60 N ) ( SER 60 N ) 60 ( SER 60 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 60 C ) ( SER 60 C ) 60 ( SER 60 C ) SER SHOW: sum over selected elements = 1.000000 ( GLN 61 N ) 954.00 ( GLN 61 N ) ( GLN 61 N ) 61 ( GLN 61 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 61 C ) ( GLN 61 C ) 61 ( GLN 61 C ) GLN SHOW: sum over selected elements = 1.000000 ( LEU 62 N ) 971.00 ( LEU 62 N ) ( LEU 62 N ) 62 ( LEU 62 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 62 C ) ( LEU 62 C ) 62 ( LEU 62 C ) LEU SHOW: sum over selected elements = 1.000000 ( ALA 63 N ) 990.00 ( ALA 63 N ) ( ALA 63 N ) 63 ( ALA 63 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 63 C ) ( ALA 63 C ) 63 ( ALA 63 C ) ALA SHOW: sum over selected elements = 1.000000 ( LEU 64 N ) 1000.0 ( LEU 64 N ) ( LEU 64 N ) 64 ( LEU 64 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 64 C ) ( LEU 64 C ) 64 ( LEU 64 C ) LEU SHOW: sum over selected elements = 1.000000 ( VAL 65 N ) 1019.0 ( VAL 65 N ) ( VAL 65 N ) 65 ( VAL 65 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 65 C ) ( VAL 65 C ) 65 ( VAL 65 C ) VAL SHOW: sum over selected elements = 1.000000 ( ARG 66 N ) 1035.0 ( ARG 66 N ) ( ARG 66 N ) 66 ( ARG 66 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 66 C ) ( ARG 66 C ) 66 ( ARG 66 C ) ARG SHOW: sum over selected elements = 1.000000 ( ASP 67 N ) 1059.0 ( ASP 67 N ) ( ASP 67 N ) 67 ( ASP 67 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 67 C ) ( ASP 67 C ) 67 ( ASP 67 C ) ASP SHOW: sum over selected elements = 1.000000 ( ILE 68 N ) 1071.0 ( ILE 68 N ) ( ILE 68 N ) 68 ( ILE 68 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 68 C ) ( ILE 68 C ) 68 ( ILE 68 C ) ILE SHOW: sum over selected elements = 1.000000 ( ARG 69 N ) 1090.0 ( ARG 69 N ) ( ARG 69 N ) 69 ( ARG 69 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 69 C ) ( ARG 69 C ) 69 ( ARG 69 C ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 70 N ) 1114.0 ( ARG 70 N ) ( ARG 70 N ) 70 ( ARG 70 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 70 C ) ( ARG 70 C ) 70 ( ARG 70 C ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 71 N ) 1138.0 ( 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 ( GLY 72 N ) 1162.0 ( GLY 72 N ) ( GLY 72 N ) 72 ( GLY 72 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 72 C ) ( GLY 72 C ) 72 ( GLY 72 C ) GLY SHOW: sum over selected elements = 1.000000 ( LYS 73 N ) 1169.0 ( LYS 73 N ) ( LYS 73 N ) 73 ( LYS 73 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 73 C ) ( LYS 73 C ) 73 ( LYS 73 C ) LYS SHOW: sum over selected elements = 1.000000 ( ASN 74 N ) 1191.0 ( ASN 74 N ) ( ASN 74 N ) 74 ( ASN 74 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 74 C ) ( ASN 74 C ) 74 ( ASN 74 C ) ASN SHOW: sum over selected elements = 1.000000 ( LYS 75 N ) 1205.0 ( LYS 75 N ) ( LYS 75 N ) 75 ( LYS 75 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 75 C ) ( LYS 75 C ) 75 ( LYS 75 C ) LYS SHOW: sum over selected elements = 1.000000 ( VAL 76 N ) 1227.0 ( VAL 76 N ) ( VAL 76 N ) 76 ( VAL 76 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 76 C ) ( VAL 76 C ) 76 ( VAL 76 C ) VAL SHOW: sum over selected elements = 1.000000 ( ALA 77 N ) 1243.0 ( ALA 77 N ) ( ALA 77 N ) 77 ( ALA 77 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 77 C ) ( ALA 77 C ) 77 ( ALA 77 C ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 78 N ) 1253.0 ( ALA 78 N ) ( ALA 78 N ) 78 ( ALA 78 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 78 C ) ( ALA 78 C ) 78 ( ALA 78 C ) ALA SHOW: sum over selected elements = 1.000000 ( GLN 79 N ) 1263.0 ( GLN 79 N ) ( GLN 79 N ) 79 ( GLN 79 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 79 C ) ( GLN 79 C ) 79 ( GLN 79 C ) GLN SHOW: sum over selected elements = 1.000000 ( ASN 80 N ) 1280.0 ( ASN 80 N ) ( ASN 80 N ) 80 ( ASN 80 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 80 C ) ( ASN 80 C ) 80 ( ASN 80 C ) ASN SHOW: sum over selected elements = 1.000000 ( TYR 81 N ) 1294.0 ( TYR 81 N ) ( TYR 81 N ) 81 ( TYR 81 N ) TYR SHOW: sum over selected elements = 1.000000 ( TYR 81 C ) ( TYR 81 C ) 81 ( TYR 81 C ) TYR SHOW: sum over selected elements = 1.000000 ( ARG 82 N ) 1315.0 ( ARG 82 N ) ( ARG 82 N ) 82 ( ARG 82 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 82 C ) ( ARG 82 C ) 82 ( ARG 82 C ) ARG SHOW: sum over selected elements = 1.000000 ( LYS 83 N ) 1339.0 ( LYS 83 N ) ( LYS 83 N ) 83 ( LYS 83 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 83 C ) ( LYS 83 C ) 83 ( LYS 83 C ) LYS SHOW: sum over selected elements = 1.000000 ( ARG 84 N ) 1361.0 ( ARG 84 N ) ( ARG 84 N ) 84 ( ARG 84 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 84 C ) ( ARG 84 C ) 84 ( ARG 84 C ) ARG SHOW: sum over selected elements = 1.000000 ( LYS 85 N ) 1385.0 ( LYS 85 N ) ( LYS 85 N ) 85 ( LYS 85 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 85 C ) ( LYS 85 C ) 85 ( LYS 85 C ) LYS SHOW: sum over selected elements = 1.000000 ( LEU 86 N ) 1407.0 ( LEU 86 N ) ( LEU 86 N ) 86 ( LEU 86 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 86 C ) ( LEU 86 C ) 86 ( LEU 86 C ) LEU SHOW: sum over selected elements = 1.000000 ( GLU 87 N ) 1426.0 ( GLU 87 N ) ( GLU 87 N ) 87 ( GLU 87 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 87 C ) ( GLU 87 C ) 87 ( GLU 87 C ) GLU SHOW: sum over selected elements = 1.000000 ( THR 88 N ) 1441.0 ( THR 88 N ) ( THR 88 N ) 88 ( THR 88 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 88 C ) ( THR 88 C ) 88 ( THR 88 C ) THR SHOW: sum over selected elements = 1.000000 ( ILE 89 N ) 1455.0 ( ILE 89 N ) ( ILE 89 N ) 89 ( ILE 89 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 89 C ) ( ILE 89 C ) 89 ( ILE 89 C ) ILE SHOW: sum over selected elements = 1.000000 ( VAL 90 N ) 1474.0 ( VAL 90 N ) ( VAL 90 N ) 90 ( VAL 90 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 90 C ) ( VAL 90 C ) 90 ( VAL 90 C ) VAL SHOW: sum over selected elements = 1.000000 ( GLN 91 N ) 1490.0 ( GLN 91 N ) ( GLN 91 N ) 91 ( GLN 91 N ) GLN SHOW: sum over selected elements = 1.000000 CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1507 atoms have been selected out of 1507 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 $id in id ( tag and (&dna_sele) ) loop dna SELRPN: 0 atoms have been selected out of 1507 CNSsolve> evaluate ($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: 1507 atoms have been selected out of 1507 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 ($done=true) CNSsolve> end if CNSsolve> end loop water CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1507 atoms have been selected out of 1507 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> CNSsolve> {* any special carbohydrate patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1507 atoms have been selected out of 1507 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop prost CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1507 atoms have been selected out of 1507 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop liga CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1507 atoms have been selected out of 1507 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop ion CNSsolve> CNSsolve> {* any final patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> if (&hydrogen_flag=false) then NEXTCD: condition evaluated as false CNSsolve> delete selection=( hydrogen ) end CNSsolve> end if CNSsolve> CNSsolve> delete selection=( &atom_delete ) end SELRPN: 0 atoms have been selected out of 1507 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 1507(MAXA= 200000) NBOND= 1522(MAXB= 200000) -> NTHETA= 2754(MAXT= 400000) NGRP= 93(MAXGRP= 200000) -> NPHI= 2277(MAXP= 400000) NIMPHI= 793(MAXIMP= 200000) -> NNB= 474(MAXNB= 200000) CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1507 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 234 atoms have been selected out of 1507 CNSsolve> if ( &hydrogen_build = "all" ) then NEXTCD: condition evaluated as true CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> elseif ( &hydrogen_build = "unknown" ) then CNSsolve> identity (store1) (store1 or (not(known) and hydrogen)) CNSsolve> end if CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 767 atoms have been selected out of 1507 SHOW: sum over selected elements = 767.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 767.000 (real) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 740 atoms have been selected out of 1507 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 767 atoms have been selected out of 1507 SHOW: sum over selected elements = 767.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 767.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 91 atoms have been selected out of 1507 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = 4.234214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.23421 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = -0.050214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.502143E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = -0.593786 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.593786 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 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 $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = -0.926800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.926800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = -0.562400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.562400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = -3.886000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.88600 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 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 $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -3.345800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.34580 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -0.295333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.295333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -0.788267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.788267 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 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 $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -7.355600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.35560 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -0.237467 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.237467 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -5.566067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.56607 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 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 $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -8.754800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.75480 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 1.700067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.70007 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 0.057267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.572667E-01 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 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 $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -3.706000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.70600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 4.062667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.06267 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 1.479800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.47980 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 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 $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -10.080267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.0803 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 5.519600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.51960 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 4.318000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.31800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 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 $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -4.849133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.84913 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 5.471933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.47193 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 7.846400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.84640 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 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 $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -6.696556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.69656 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 8.335889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.33589 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 10.063667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.0637 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 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 $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -2.131067 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.13107 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 11.267067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.2671 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 8.290800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.29080 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 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 $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = -6.781143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.78114 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = 13.143214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.1432 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = 11.523429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.5234 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 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 $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -4.252111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.25211 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 14.425778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.4258 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 16.159556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.1596 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 191.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -9.949882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.94988 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 13.225294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.2253 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 15.661118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.6611 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 213.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = -8.688000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.68800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = 18.116545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.1165 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = 15.131455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.1315 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 227.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = -11.260308 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.2603 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = 20.453231 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.4532 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = 19.139000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.1390 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 241.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -13.512444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.5124 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 22.435889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.4359 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 15.603111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.6031 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 251.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -16.854650 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.8547 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 24.654400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.6544 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 20.220800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2208 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 275.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = -18.539400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.5394 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = 27.596800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 27.5968 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = 16.427200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.4272 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 282.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -21.691583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.6916 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 30.294833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.2948 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 17.963000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.9630 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 297.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -23.704444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.7044 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 30.465333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.4653 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 13.758111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.7581 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 307.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = -27.381400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.3814 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = 30.994200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.9942 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = 12.329600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.3296 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 314.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -26.904222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.9042 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 31.181000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 31.1810 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 8.997000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.99700 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 325.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -29.978600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -29.9786 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 30.466100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.4661 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 4.911950 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.91195 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 349.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = -24.063800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -24.0638 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = 29.548000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 29.5480 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = 4.343900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.34390 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 361.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -23.254917 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.2549 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 29.905167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 29.9052 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 8.770250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.77025 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 376.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -28.524800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.5248 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 25.510900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.5109 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 9.975650 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.97565 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 400.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -24.625000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -24.6250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 24.675300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.6753 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 3.899900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.89990 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 424.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -19.594889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.5949 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 25.425111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.4251 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 8.486667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.48667 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 434.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -22.292588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.2926 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 24.319647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.3196 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 12.294412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.2944 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 453.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -22.222778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.2228 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 20.409000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.4090 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 9.690889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.69089 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 463.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = -18.379429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.3794 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = 19.232786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.2328 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = 6.854571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.85457 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 480.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -16.282294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.2823 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 19.425529 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.4255 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 13.059059 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.0591 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 502.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -14.839588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.8396 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 24.149706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.1497 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 8.277176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.27718 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 521.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = -11.155182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.1552 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = 24.999000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.9990 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = 10.492727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.4927 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 535.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1507 SHOW: average of selected elements = -11.592056 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.5921 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1507 SHOW: average of selected elements = 27.496667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 27.4967 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1507 SHOW: average of selected elements = 7.140667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.14067 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 555.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = -13.709636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.7096 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = 31.515000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 31.5150 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = 9.008909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.00891 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 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 $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = -17.932846 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.9328 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = 30.662077 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.6621 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = 6.278846 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.27885 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 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 $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = -16.081100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.0811 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = 35.187200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 35.1872 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = 6.526700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.52670 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 595.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -10.491941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.4919 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 33.865000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 33.8650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 6.593588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.59359 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 617.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -14.479529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.4795 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 30.289235 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.2892 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 2.351235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.35124 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 636.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -16.519000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.5190 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 34.881667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 34.8817 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 0.061067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.610667E-01 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 652.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -13.739583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.7396 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 37.855750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 37.8558 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 2.645000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.64500 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 666.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -8.772235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.77224 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 34.844941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 34.8449 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 2.119235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.11924 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 685.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = -7.657909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.65791 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = 35.751000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 35.7510 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = -2.096909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.09691 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 699.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -8.719667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.71967 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 33.231867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 33.2319 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -6.655467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.65547 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 715.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = -4.328600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.32860 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = 32.341400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 32.3414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = -4.924600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.92460 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 727.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = -4.949400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.94940 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = 32.906300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 32.9063 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = -0.547500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.547500 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 739.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1507 SHOW: average of selected elements = -10.756500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.7565 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1507 SHOW: average of selected elements = 29.449667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 29.4497 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1507 SHOW: average of selected elements = -1.635278 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.63528 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 759.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -7.374833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.37483 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 28.022500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.0225 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -4.849917 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.84992 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 773.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -2.992333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.99233 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 27.772333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 27.7723 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -1.529583 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.52958 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 788.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -7.648176 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.64818 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 28.278176 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.2782 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 3.274941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.27494 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 807.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -9.537706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.53771 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 24.253471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.2535 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -0.264176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.264176 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 826.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -4.252333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.25233 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 22.151556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.1516 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 0.624444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.624444 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 836.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -1.861250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.86125 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 27.507150 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 27.5072 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 3.507550 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.50755 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 860.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1507 SHOW: average of selected elements = -6.417421 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.41742 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1507 SHOW: average of selected elements = 25.295105 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.2951 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1507 SHOW: average of selected elements = 7.306158 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.30616 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 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 $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = -7.345636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.34564 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = 19.839182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.8392 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1507 SHOW: average of selected elements = 7.853818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.85382 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 895.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -10.174706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.1747 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 20.949118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.9491 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 4.271706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.27171 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 914.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = -11.473923 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.4739 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = 15.193846 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.1938 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = 3.604769 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.60477 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 928.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -12.703167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.7032 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 14.273417 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.2734 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -1.600917 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.60092 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 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 $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -16.309444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.3094 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 15.853778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.8538 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 2.260333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.26033 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 954.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = -14.306357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.3064 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = 19.087500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.0875 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = 4.904286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.90429 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 971.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -11.407588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.4076 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 20.119647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.1196 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -0.221529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.221529 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 990.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -16.986111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.9861 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 19.573556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.5736 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -1.809111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.80911 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1000.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -19.352176 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.3522 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 22.569941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.5699 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 2.397176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.39718 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1019.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -14.547867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.5479 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 25.009467 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.0095 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 1.506600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.50660 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1035.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -15.024800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.0248 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 22.651300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.6513 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -4.683550 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.68355 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1059.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = -20.668100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.6681 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = 25.615500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.6155 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1507 SHOW: average of selected elements = -2.825300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.82530 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1507 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 $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -18.889059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.8891 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 28.094941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.0949 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 1.730941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.73094 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1090.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -15.312950 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.3129 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 31.256050 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 31.2561 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -4.619800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.61980 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 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 $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -19.990800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.9908 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 27.773300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 27.7733 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -7.778800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.77880 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 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 $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -25.236550 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -25.2365 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 30.009600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.0096 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -3.889400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.88940 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1162.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = -20.902400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.9024 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = 34.190800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 34.1908 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1507 SHOW: average of selected elements = -2.231600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.23160 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1169.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -16.845882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.8459 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 35.669294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 35.6693 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -5.513412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.51341 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1191.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -23.429250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.4292 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 33.821333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 33.8213 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -7.458500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.45850 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1205.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -25.019529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -25.0195 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 37.235529 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 37.2355 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -2.427647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.42765 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1227.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -20.616600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.6166 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 40.495333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 40.4953 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -5.429733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.42973 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1243.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -21.200222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.2002 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 38.409111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 38.4091 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -9.441111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.44111 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1253.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -25.476778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -25.4768 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = 39.340778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 39.3408 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1507 SHOW: average of selected elements = -9.537889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.53789 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1263.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = -24.006429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -24.0064 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = 44.040857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 44.0409 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1507 SHOW: average of selected elements = -8.012643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.01264 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1280.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -20.699667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.6997 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 43.273750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 43.2738 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -10.110500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.1105 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1294.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1507 SHOW: average of selected elements = -23.090105 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.0901 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1507 SHOW: average of selected elements = 38.389526 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 38.3895 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1507 SHOW: average of selected elements = -14.949474 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.9495 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1315.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -22.678850 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.6788 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 38.667350 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 38.6674 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -19.595700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.5957 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1339.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -25.985471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -25.9855 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 45.327765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 45.3278 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -19.307000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.3070 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1361.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -30.457550 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -30.4576 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = 41.403650 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 41.4036 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1507 SHOW: average of selected elements = -20.887650 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.8877 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1385.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -26.250941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.2509 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 42.871353 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 42.8714 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -26.820647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.8206 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1407.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -32.075529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -32.0755 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 42.395706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 42.3957 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -27.185294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.1853 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1426.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -27.544333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -27.5443 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = 41.774250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 41.7743 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1507 SHOW: average of selected elements = -32.031667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.0317 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1441.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = -30.111462 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -30.1115 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = 37.234385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 37.2344 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = -32.758615 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.7586 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1507 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 $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -26.778176 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.7782 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = 35.175706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 35.1757 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1507 SHOW: average of selected elements = -35.961353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.9614 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1507 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 $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -28.945667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.9457 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = 37.757333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 37.7573 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1507 SHOW: average of selected elements = -39.687133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.6871 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1507 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1490.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = -33.714615 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -33.7146 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = 33.639154 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 33.6392 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1507 SHOW: average of selected elements = -39.785308 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.7853 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1507 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1507 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1507 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> CNSsolve> evaluate ($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: 767 atoms have been selected out of 1507 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 767 atoms have been selected out of 1507 SELRPN: 1507 atoms have been selected out of 1507 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= 2301 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 767 exclusions and 0 interactions(1-4) %atoms " -3 -HIS -HB1 " and " -3 -HIS -HD2 " only 0.09 A apart %atoms " -7 -HIS -HD1 " and " -7 -HIS -HE1 " only 0.08 A apart %atoms " -10 -HIS -HN " and " -10 -HIS -HB2 " only 0.10 A apart %atoms " -14 -PRO -HB2 " and " -14 -PRO -HG1 " only 0.08 A apart %atoms " -17 -ARG -HG1 " and " -17 -ARG -HE " only 0.08 A apart %atoms " -26 -ARG -HG2 " and " -26 -ARG -HE " only 0.07 A apart %atoms " -29 -LEU -HD12" and " -29 -LEU -HD13" only 0.09 A apart %atoms " -32 -LYS -HZ1 " and " -32 -LYS -HZ2 " only 0.05 A apart %atoms " -35 -PHE -HA " and " -35 -PHE -CG " only 0.09 A apart %atoms " -44 -PRO -HD1 " and " -44 -PRO -HD2 " only 0.08 A apart %atoms " -66 -ARG -HG1 " and " -66 -ARG -HH21" only 0.09 A apart %atoms " -68 -ILE -HN " and " -68 -ILE -HA " only 0.08 A apart %atoms " -83 -LYS -HD2 " and " -83 -LYS -HE1 " only 0.09 A apart %atoms " -84 -ARG -HH12" and " -84 -ARG -HH21" only 0.06 A apart %atoms " -89 -ILE -HG22" and " -89 -ILE -HD11" only 0.06 A apart NBONDS: found 50688 intra-atom interactions NBONDS: found 15 nonbonded violations %atoms " -37 -THR -HG1 " and " -37 -THR -HG23" only 0.09 A apart NBONDS: found 49598 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 47382 intra-atom interactions NBONDS: found 45226 intra-atom interactions NBONDS: found 45510 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =851356.132 grad(E)=880.436 E(BOND)=196650.050 E(ANGL)=236535.649 | | E(VDW )=418170.433 | ------------------------------------------------------------------------------- NBONDS: found 45592 intra-atom interactions NBONDS: found 45490 intra-atom interactions NBONDS: found 45438 intra-atom interactions NBONDS: found 45587 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =379578.810 grad(E)=550.384 E(BOND)=94420.840 E(ANGL)=62280.252 | | E(VDW )=222877.719 | ------------------------------------------------------------------------------- NBONDS: found 45607 intra-atom interactions NBONDS: found 45558 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =333227.285 grad(E)=520.902 E(BOND)=89550.915 E(ANGL)=44737.535 | | E(VDW )=198938.835 | ------------------------------------------------------------------------------- NBONDS: found 45542 intra-atom interactions NBONDS: found 45515 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =326016.504 grad(E)=524.352 E(BOND)=89620.673 E(ANGL)=42968.801 | | E(VDW )=193427.029 | ------------------------------------------------------------------------------- NBONDS: found 45524 intra-atom interactions NBONDS: found 45499 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =323328.604 grad(E)=522.681 E(BOND)=89673.501 E(ANGL)=41718.011 | | E(VDW )=191937.092 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 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)=566107.578 E(kin)=692.942 temperature=303.089 | | Etotal =565414.636 grad(E)=707.013 E(BOND)=89673.501 E(ANGL)=41718.011 | | E(IMPR)=434023.124 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=321705.522 E(kin)=63611.440 temperature=27823.323 | | Etotal =258094.082 grad(E)=392.130 E(BOND)=43473.819 E(ANGL)=98879.928 | | E(IMPR)=115740.335 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.27787 26.71629 -1.09009 velocity [A/ps] : 1.79937 0.30464 -1.16396 ang. mom. [amu A/ps] :-140414.36650 173125.73674 328259.47381 kin. ener. [Kcal/mol] : 85.89039 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2301 NBONDS: found 45927 intra-atom interactions NBONDS: found 44859 intra-atom interactions NBONDS: found 44954 intra-atom interactions NBONDS: found 44912 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =436494.338 grad(E)=551.021 E(BOND)=109247.803 E(ANGL)=56720.283 | | E(IMPR)=130036.133 E(VDW )=140490.119 | ------------------------------------------------------------------------------- NBONDS: found 45304 intra-atom interactions NBONDS: found 45234 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =367198.619 grad(E)=471.603 E(BOND)=82775.763 E(ANGL)=28255.435 | | E(IMPR)=109208.155 E(VDW )=146959.267 | ------------------------------------------------------------------------------- NBONDS: found 45243 intra-atom interactions NBONDS: found 45269 intra-atom interactions NBONDS: found 45301 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =352245.613 grad(E)=464.777 E(BOND)=79861.506 E(ANGL)=23785.059 | | E(IMPR)=102094.210 E(VDW )=146504.837 | ------------------------------------------------------------------------------- NBONDS: found 45267 intra-atom interactions NBONDS: found 45251 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =345506.139 grad(E)=466.902 E(BOND)=79511.889 E(ANGL)=21657.841 | | E(IMPR)=98102.748 E(VDW )=146233.660 | ------------------------------------------------------------------------------- NBONDS: found 45297 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =343766.403 grad(E)=463.912 E(BOND)=78967.397 E(ANGL)=21110.971 | | E(IMPR)=97944.127 E(VDW )=145743.908 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 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)=344461.017 E(kin)=694.614 temperature=303.821 | | Etotal =343766.403 grad(E)=463.912 E(BOND)=78967.397 E(ANGL)=21110.971 | | E(IMPR)=97944.127 E(VDW )=145743.908 | ------------------------------------------------------------------------------- NBONDS: found 45324 intra-atom interactions NBONDS: found 45318 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=343622.564 E(kin)=1109.139 temperature=485.132 | | Etotal =342513.425 grad(E)=465.891 E(BOND)=80030.286 E(ANGL)=20093.128 | | E(IMPR)=97156.137 E(VDW )=145233.874 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.27402 26.73024 -1.09329 velocity [A/ps] : -0.23158 0.24704 -0.01969 ang. mom. [amu A/ps] : -17772.48509 11282.66981 2271.57836 kin. ener. [Kcal/mol] : 2.10901 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= 2301 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2507 exclusions and 0 interactions(1-4) NBONDS: found 43580 intra-atom interactions NBONDS: found 44741 intra-atom interactions NBONDS: found 44705 intra-atom interactions NBONDS: found 44759 intra-atom interactions NBONDS: found 44782 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =53136.233 grad(E)=103.264 E(BOND)=1645.294 E(ANGL)=20871.668 | | E(IMPR)=30503.220 E(VDW )=116.050 | ------------------------------------------------------------------------------- NBONDS: found 44775 intra-atom interactions NBONDS: found 44747 intra-atom interactions NBONDS: found 44684 intra-atom interactions NBONDS: found 44665 intra-atom interactions NBONDS: found 44709 intra-atom interactions NBONDS: found 44746 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0004 ----------------------- | Etotal =24054.313 grad(E)=80.435 E(BOND)=1806.480 E(ANGL)=11934.451 | | E(IMPR)=10206.303 E(VDW )=107.078 | ------------------------------------------------------------------------------- NBONDS: found 44753 intra-atom interactions NBONDS: found 44752 intra-atom interactions NBONDS: found 44719 intra-atom interactions NBONDS: found 44720 intra-atom interactions NBONDS: found 44712 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =2749.518 grad(E)=33.973 E(BOND)=151.057 E(ANGL)=1407.181 | | E(IMPR)=1177.448 E(VDW )=13.832 | ------------------------------------------------------------------------------- NBONDS: found 44693 intra-atom interactions NBONDS: found 44689 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0005 ----------------------- | Etotal =25.972 grad(E)=2.753 E(BOND)=0.117 E(ANGL)=22.388 | | E(IMPR)=0.670 E(VDW )=2.797 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 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)=710.763 E(kin)=684.791 temperature=299.524 | | Etotal =25.972 grad(E)=2.753 E(BOND)=0.117 E(ANGL)=22.388 | | E(IMPR)=0.670 E(VDW )=2.797 | ------------------------------------------------------------------------------- NBONDS: found 44716 intra-atom interactions NBONDS: found 44697 intra-atom interactions NBONDS: found 44755 intra-atom interactions NBONDS: found 44758 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=1254.582 E(kin)=772.489 temperature=337.883 | | Etotal =482.093 grad(E)=30.147 E(BOND)=104.203 E(ANGL)=289.728 | | E(IMPR)=83.675 E(VDW )=4.488 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.27583 26.72975 -1.10119 velocity [A/ps] : -0.12894 -0.00231 0.07726 ang. mom. [amu A/ps] : -11409.37249 11777.36914 23853.41249 kin. ener. [Kcal/mol] : 0.41427 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= 2301 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2507 exclusions and 0 interactions(1-4) NBONDS: found 44758 intra-atom interactions NBONDS: found 44732 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =1928.491 grad(E)=15.364 E(BOND)=13.002 E(ANGL)=110.845 | | E(DIHE)=25.406 E(IMPR)=11.843 E(VDW )=1767.396 | ------------------------------------------------------------------------------- NBONDS: found 44715 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0004 ----------------------- | Etotal =1840.033 grad(E)=14.836 E(BOND)=11.866 E(ANGL)=102.826 | | E(DIHE)=15.577 E(IMPR)=11.558 E(VDW )=1698.207 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =1836.037 grad(E)=14.720 E(BOND)=11.825 E(ANGL)=101.600 | | E(DIHE)=14.932 E(IMPR)=11.530 E(VDW )=1696.150 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0003 ----------------------- | Etotal =1835.801 grad(E)=14.706 E(BOND)=11.815 E(ANGL)=101.335 | | E(DIHE)=14.887 E(IMPR)=11.497 E(VDW )=1696.267 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0003 ----------------------- | Etotal =1835.797 grad(E)=14.704 E(BOND)=11.815 E(ANGL)=101.319 | | E(DIHE)=14.883 E(IMPR)=11.498 E(VDW )=1696.282 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0005 ----------------------- | Etotal =1835.797 grad(E)=14.705 E(BOND)=11.815 E(ANGL)=101.316 | | E(DIHE)=14.883 E(IMPR)=11.498 E(VDW )=1696.285 | ------------------------------------------------------------------------------- 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: 767 atoms have been selected out of 1507 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 767 atoms have been selected out of 1507 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=2525.184 E(kin)=689.387 temperature=301.535 | | Etotal =1835.797 grad(E)=14.705 E(BOND)=11.815 E(ANGL)=101.316 | | E(DIHE)=14.883 E(IMPR)=11.498 E(VDW )=1696.286 | ------------------------------------------------------------------------------- NBONDS: found 44733 intra-atom interactions NBONDS: found 44706 intra-atom interactions NBONDS: found 44701 intra-atom interactions NBONDS: found 44663 intra-atom interactions NBONDS: found 44704 intra-atom interactions NBONDS: found 44712 intra-atom interactions NBONDS: found 44730 intra-atom interactions NBONDS: found 44694 intra-atom interactions NBONDS: found 44716 intra-atom interactions NBONDS: found 44738 intra-atom interactions NBONDS: found 44722 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=3211.656 E(kin)=697.858 temperature=305.239 | | Etotal =2513.799 grad(E)=38.596 E(BOND)=207.446 E(ANGL)=447.754 | | E(DIHE)=15.521 E(IMPR)=110.784 E(VDW )=1732.294 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -16.85323 27.01779 -2.63769 velocity [A/ps] : 0.18941 0.28784 0.58648 ang. mom. [amu A/ps] : 12679.55639 -504.58258 -1577.43766 kin. ener. [Kcal/mol] : 0.44407 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= 2301 --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =1832.191 grad(E)=14.662 E(BOND)=11.793 E(ANGL)=100.318 | | E(DIHE)=13.322 E(IMPR)=11.564 E(VDW )=1695.194 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =1831.308 grad(E)=14.662 E(BOND)=11.834 E(ANGL)=100.405 | | E(DIHE)=12.861 E(IMPR)=11.576 E(VDW )=1694.633 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0008 ----------------------- | Etotal =1830.988 grad(E)=14.656 E(BOND)=11.844 E(ANGL)=100.351 | | E(DIHE)=12.999 E(IMPR)=11.557 E(VDW )=1694.237 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =1830.876 grad(E)=14.658 E(BOND)=11.836 E(ANGL)=100.330 | | E(DIHE)=12.846 E(IMPR)=11.546 E(VDW )=1694.318 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0002 ----------------------- | Etotal =1830.870 grad(E)=14.659 E(BOND)=11.831 E(ANGL)=100.345 | | E(DIHE)=12.875 E(IMPR)=11.545 E(VDW )=1694.273 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =1830.870 grad(E)=14.659 E(BOND)=11.831 E(ANGL)=100.341 | | E(DIHE)=12.875 E(IMPR)=11.545 E(VDW )=1694.277 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0004 ----------------------- | Etotal =1830.870 grad(E)=14.659 E(BOND)=11.831 E(ANGL)=100.341 | | E(DIHE)=12.875 E(IMPR)=11.545 E(VDW )=1694.277 | ------------------------------------------------------------------------------- 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. ( 44 CG | 44 HG2 ) 1.058 1.080 -0.022 0.477 1000.000 ( 44 CD | 44 HD2 ) 1.058 1.080 -0.022 0.476 1000.000 Number of violations greater 0.020: 2 RMS deviation= 0.004 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.615 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1507 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1507 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1507 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: 740 atoms have been selected out of 1507 SHOW: average of selected elements = 38.443757 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 234 atoms have been selected out of 1507 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: 767 atoms have been selected out of 1507 SHOW: sum over selected elements = 767.000000 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 ASSFIL: file /farm/data/gliu/projects/HR4653B/cns/calc30a/hr46_h2o.mtf opened. 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/HR4653B/cns/calc30a/hr46_h2o.pdb opened. CNSsolve> else CNSsolve> write coordinates output=&coordinate_outfile end CNSsolve> end if CNSsolve> CNSsolve> stop HEAP: maximum use = 2968080 current use = 0 bytes HEAP: maximum overhead = 1424 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 2968080 bytes Maximum dynamic memory overhead: 1424 bytes Program started at: 13:33:41 on 10-Jun-2010 Program stopped at: 13:33:44 on 10-Jun-2010 CPU time used: 3.2465 seconds ============================================================