============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.2 Status: Developmental version ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-1999 Yale University ============================================================ Running on machine: hostname unknown (x86_64/Linux,64-bit) Program started by: gliu Program started at: 14:04:01 on 03-Sep-2010 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve> CNSsolve>{+ directory: general +} CNSsolve>{+ description: Generate structure file for protein, dna/rna, water, CNSsolve> ligands and/or carbohydrate +} CNSsolve>{+ comment: CNSsolve> If required generate hydrogens. Any atoms with unknown CNSsolve> coordinates can be automatically generated +} CNSsolve>{+ authors: Paul Adams and Axel Brunger +} CNSsolve>{+ copyright: Yale University +} CNSsolve> CNSsolve>{- Guidelines for using this file: CNSsolve> - all strings must be quoted by double-quotes CNSsolve> - logical variables (true/false) are not quoted CNSsolve> - do not remove any evaluate statements from the file -} CNSsolve> CNSsolve>{- Special patches will have to be entered manually at the relevant points CNSsolve> in the file - see comments throughout the file -} CNSsolve> CNSsolve>{- begin block parameter definition -} define( DEFINE> DEFINE>{============================== important =================================} DEFINE> DEFINE>{* Coordinates for molecules of the same type (eg. all protein, all DEFINE> nucleic acid etc) can be input in the same coordinate file if the DEFINE> different chains are separated by a TER card or each chain has DEFINE> a different segid or chainid. *} DEFINE> DEFINE>{* A break in a chain can be detected automatically or should be delimited DEFINE> by a BREAK card. In this case no patch (head, tail or link) will be DEFINE> applied between the residues that bound the chain break. *} DEFINE> DEFINE>{* If a segid is present in the coordinate file it will be read unless DEFINE> segid renaming is used below. If renaming is used then all chains in a DEFINE> coordinate file will be given the same segid. *} DEFINE> DEFINE>{* If a PDB chain identifier is present in the coordinate file then this DEFINE> can be used for the segid *} DEFINE> DEFINE>{* NB. All input PDB files must finish with an END statement *} DEFINE> DEFINE>{============================ protein files ================================} DEFINE> DEFINE>{* Multiple coordinate files of the same type can be defined by duplicating DEFINE> all of the entries below and incrementing the file number *} DEFINE> DEFINE>{* protein coordinate file *} DEFINE>{===>} prot_coordinate_infile_1="template_hr45.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="hr45_h2o.mtf"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="hr45_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/HR4527/cns/calc12_modhb/template_hr45.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 -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 -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= 1436(MAXA= 200000) NBOND= 1452(MAXB= 200000) -> NTHETA= 2632(MAXT= 400000) NGRP= 93(MAXGRP= 200000) -> NPHI= 2221(MAXP= 400000) NIMPHI= 753(MAXIMP= 200000) -> NNB= 378(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 1436 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/HR4527/cns/calc12_modhb/template_hr45.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 LEU H not found in molecular structure %READC-ERR: atom 12 LEU HB3 not found in molecular structure %READC-ERR: atom 13 THR H not found in molecular structure %READC-ERR: atom 14 LYS H not found in molecular structure %READC-ERR: atom 14 LYS HB3 not found in molecular structure %READC-ERR: atom 14 LYS HG3 not found in molecular structure %READC-ERR: atom 14 LYS HD3 not found in molecular structure %READC-ERR: atom 14 LYS HE3 not found in molecular structure %READC-ERR: atom 15 HIS H not found in molecular structure %READC-ERR: atom 15 HIS HB3 not found in molecular structure %READC-ERR: atom 16 GLY H not found in molecular structure %READC-ERR: atom 16 GLY HA3 not found in molecular structure %READC-ERR: atom 17 LYS H not found in molecular structure %READC-ERR: atom 17 LYS HB3 not found in molecular structure %READC-ERR: atom 17 LYS HG3 not found in molecular structure %READC-ERR: atom 17 LYS HD3 not found in molecular structure %READC-ERR: atom 17 LYS HE3 not found in molecular structure %READC-ERR: atom 18 ASN H not found in molecular structure %READC-ERR: atom 18 ASN HB3 not found in molecular structure %READC-ERR: atom 19 PRO HB3 not found in molecular structure %READC-ERR: atom 19 PRO HG3 not found in molecular structure %READC-ERR: atom 19 PRO HD3 not found in molecular structure %READC-ERR: atom 20 VAL H not found in molecular structure %READC-ERR: atom 21 MET H not found in molecular structure %READC-ERR: atom 21 MET HB3 not found in molecular structure %READC-ERR: atom 21 MET HG3 not found in molecular structure %READC-ERR: atom 22 GLU H not found in molecular structure %READC-ERR: atom 22 GLU HB3 not found in molecular structure %READC-ERR: atom 22 GLU HG3 not found in molecular structure %READC-ERR: atom 23 LEU H not found in molecular structure %READC-ERR: atom 23 LEU HB3 not found in molecular structure %READC-ERR: atom 24 ASN H not found in molecular structure %READC-ERR: atom 24 ASN 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 LYS H not found in molecular structure %READC-ERR: atom 26 LYS HB3 not found in molecular structure %READC-ERR: atom 26 LYS HG3 not found in molecular structure %READC-ERR: atom 26 LYS HD3 not found in molecular structure %READC-ERR: atom 26 LYS HE3 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 ARG H not found in molecular structure %READC-ERR: atom 28 ARG HB3 not found in molecular structure %READC-ERR: atom 28 ARG HG3 not found in molecular structure %READC-ERR: atom 28 ARG HD3 not found in molecular structure %READC-ERR: atom 29 GLY H not found in molecular structure %READC-ERR: atom 29 GLY HA3 not found in molecular structure %READC-ERR: atom 30 LEU H not found in molecular structure %READC-ERR: atom 30 LEU HB3 not found in molecular structure %READC-ERR: atom 31 LYS H not found in molecular structure %READC-ERR: atom 31 LYS HB3 not found in molecular structure %READC-ERR: atom 31 LYS HG3 not found in molecular structure %READC-ERR: atom 31 LYS HD3 not found in molecular structure %READC-ERR: atom 31 LYS HE3 not found in molecular structure %READC-ERR: atom 32 TYR H not found in molecular structure %READC-ERR: atom 32 TYR HB3 not found in molecular structure %READC-ERR: atom 33 GLU H not found in molecular structure %READC-ERR: atom 33 GLU HB3 not found in molecular structure %READC-ERR: atom 33 GLU HG3 not found in molecular structure %READC-ERR: atom 34 LEU H not found in molecular structure %READC-ERR: atom 34 LEU HB3 not found in molecular structure %READC-ERR: atom 35 ILE H not found in molecular structure %READC-ERR: atom 35 ILE HG13 not found in molecular structure %READC-ERR: atom 36 SER H not found in molecular structure %READC-ERR: atom 36 SER HB3 not found in molecular structure %READC-ERR: atom 37 GLU H not found in molecular structure %READC-ERR: atom 37 GLU HB3 not found in molecular structure %READC-ERR: atom 37 GLU HG3 not found in molecular structure %READC-ERR: atom 38 THR H not found in molecular structure %READC-ERR: atom 39 GLY H not found in molecular structure %READC-ERR: atom 39 GLY HA3 not found in molecular structure %READC-ERR: atom 40 GLY H not found in molecular structure %READC-ERR: atom 40 GLY HA3 not found in molecular structure %READC-ERR: atom 41 SER H not found in molecular structure %READC-ERR: atom 41 SER HB3 not found in molecular structure %READC-ERR: atom 42 HIS H not found in molecular structure %READC-ERR: atom 42 HIS HB3 not found in molecular structure %READC-ERR: atom 43 ASP H not found in molecular structure %READC-ERR: atom 43 ASP HB3 not found in molecular structure %READC-ERR: atom 44 LYS H not found in molecular structure %READC-ERR: atom 44 LYS HB3 not found in molecular structure %READC-ERR: atom 44 LYS HG3 not found in molecular structure %READC-ERR: atom 44 LYS HD3 not found in molecular structure %READC-ERR: atom 44 LYS HE3 not found in molecular structure %READC-ERR: atom 45 ARG H not found in molecular structure %READC-ERR: atom 45 ARG HB3 not found in molecular structure %READC-ERR: atom 45 ARG HG3 not found in molecular structure %READC-ERR: atom 45 ARG HD3 not found in molecular structure %READC-ERR: atom 46 PHE H not found in molecular structure %READC-ERR: atom 46 PHE HB3 not found in molecular structure %READC-ERR: atom 47 VAL H not found in molecular structure %READC-ERR: atom 48 MET H not found in molecular structure %READC-ERR: atom 48 MET HB3 not found in molecular structure %READC-ERR: atom 48 MET HG3 not found in molecular structure %READC-ERR: atom 49 GLU H not found in molecular structure %READC-ERR: atom 49 GLU HB3 not found in molecular structure %READC-ERR: atom 49 GLU HG3 not found in molecular structure %READC-ERR: atom 50 VAL H not found in molecular structure %READC-ERR: atom 51 GLU H not found in molecular structure %READC-ERR: atom 51 GLU HB3 not found in molecular structure %READC-ERR: atom 51 GLU HG3 not found in molecular structure %READC-ERR: atom 52 VAL H not found in molecular structure %READC-ERR: atom 53 ASP H not found in molecular structure %READC-ERR: atom 53 ASP HB3 not found in molecular structure %READC-ERR: atom 54 GLY H not found in molecular structure %READC-ERR: atom 54 GLY HA3 not found in molecular structure %READC-ERR: atom 55 GLN H not found in molecular structure %READC-ERR: atom 55 GLN HB3 not found in molecular structure %READC-ERR: atom 55 GLN HG3 not found in molecular structure %READC-ERR: atom 56 LYS H not found in molecular structure %READC-ERR: atom 56 LYS HB3 not found in molecular structure %READC-ERR: atom 56 LYS HG3 not found in molecular structure %READC-ERR: atom 56 LYS HD3 not found in molecular structure %READC-ERR: atom 56 LYS HE3 not found in molecular structure %READC-ERR: atom 57 PHE H not found in molecular structure %READC-ERR: atom 57 PHE HB3 not found in molecular structure %READC-ERR: atom 58 GLN H not found in molecular structure %READC-ERR: atom 58 GLN HB3 not found in molecular structure %READC-ERR: atom 58 GLN HG3 not found in molecular structure %READC-ERR: atom 59 GLY H not found in molecular structure %READC-ERR: atom 59 GLY HA3 not found in molecular structure %READC-ERR: atom 60 ALA H not found in molecular structure %READC-ERR: atom 61 GLY H not found in molecular structure %READC-ERR: atom 61 GLY HA3 not found in molecular structure %READC-ERR: atom 62 SER H not found in molecular structure %READC-ERR: atom 62 SER HB3 not found in molecular structure %READC-ERR: atom 63 ASN H not found in molecular structure %READC-ERR: atom 63 ASN HB3 not found in molecular structure %READC-ERR: atom 64 LYS H not found in molecular structure %READC-ERR: atom 64 LYS HB3 not found in molecular structure %READC-ERR: atom 64 LYS HG3 not found in molecular structure %READC-ERR: atom 64 LYS HD3 not found in molecular structure %READC-ERR: atom 64 LYS HE3 not found in molecular structure %READC-ERR: atom 65 LYS H not found in molecular structure %READC-ERR: atom 65 LYS HB3 not found in molecular structure %READC-ERR: atom 65 LYS HG3 not found in molecular structure %READC-ERR: atom 65 LYS HD3 not found in molecular structure %READC-ERR: atom 65 LYS HE3 not found in molecular structure %READC-ERR: atom 66 VAL H not found in molecular structure %READC-ERR: atom 67 ALA H not found in molecular structure %READC-ERR: atom 68 LYS H not found in molecular structure %READC-ERR: atom 68 LYS HB3 not found in molecular structure %READC-ERR: atom 68 LYS HG3 not found in molecular structure %READC-ERR: atom 68 LYS HD3 not found in molecular structure %READC-ERR: atom 68 LYS HE3 not found in molecular structure %READC-ERR: atom 69 ALA H not found in molecular structure %READC-ERR: atom 70 TYR H not found in molecular structure %READC-ERR: atom 70 TYR HB3 not found in molecular structure %READC-ERR: atom 71 ALA H not found in molecular structure %READC-ERR: atom 72 ALA H not found in molecular structure %READC-ERR: atom 73 LEU H not found in molecular structure %READC-ERR: atom 73 LEU HB3 not found in molecular structure %READC-ERR: atom 74 ALA H not found in molecular structure %READC-ERR: atom 75 ALA H not found in molecular structure %READC-ERR: atom 76 LEU H not found in molecular structure %READC-ERR: atom 76 LEU HB3 not found in molecular structure %READC-ERR: atom 77 GLU H not found in molecular structure %READC-ERR: atom 77 GLU HB3 not found in molecular structure %READC-ERR: atom 77 GLU HG3 not found in molecular structure %READC-ERR: atom 78 LYS H not found in molecular structure %READC-ERR: atom 78 LYS HB3 not found in molecular structure %READC-ERR: atom 78 LYS HG3 not found in molecular structure %READC-ERR: atom 78 LYS HD3 not found in molecular structure %READC-ERR: atom 78 LYS HE3 not found in molecular structure %READC-ERR: atom 79 LEU H not found in molecular structure %READC-ERR: atom 79 LEU HB3 not found in molecular structure %READC-ERR: atom 80 PHE H not found in molecular structure %READC-ERR: atom 80 PHE HB3 not found in molecular structure %READC-ERR: atom 81 PRO HB3 not found in molecular structure %READC-ERR: atom 81 PRO HG3 not found in molecular structure %READC-ERR: atom 81 PRO HD3 not found in molecular structure %READC-ERR: atom 82 ASP H not found in molecular structure %READC-ERR: atom 82 ASP HB3 not found in molecular structure %READC-ERR: atom 83 THR H not found in molecular structure %READC-ERR: atom 84 PRO HB3 not found in molecular structure %READC-ERR: atom 84 PRO HG3 not found in molecular structure %READC-ERR: atom 84 PRO HD3 not found in molecular structure %READC-ERR: atom 85 LEU H not found in molecular structure %READC-ERR: atom 85 LEU HB3 not found in molecular structure %READC-ERR: atom 86 ALA H not found in molecular structure %READC-ERR: atom 87 LEU H not found in molecular structure %READC-ERR: atom 87 LEU HB3 not found in molecular structure %READC-ERR: atom 88 ASP H not found in molecular structure %READC-ERR: atom 88 ASP HB3 not found in molecular structure %READC-ERR: atom 89 ALA H not found in molecular structure %READC-ERR: atom 90 ASN H not found in molecular structure %READC-ERR: atom 90 ASN HB3 not found in molecular structure %READC-ERR: atom 91 LYS H not found in molecular structure %READC-ERR: atom 91 LYS HB3 not found in molecular structure %READC-ERR: atom 91 LYS HG3 not found in molecular structure %READC-ERR: atom 91 LYS HD3 not found in molecular structure %READC-ERR: atom 91 LYS HE3 not found in molecular structure %READC-ERR: atom 91 LYS O not found in molecular structure CNSsolve> set echo=off end SELRPN: 2 atoms have been selected out of 1436 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 ( LEU 12 N ) 181.00 ( LEU 12 N ) ( LEU 12 N ) 12 ( LEU 12 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 12 C ) ( LEU 12 C ) 12 ( LEU 12 C ) LEU SHOW: sum over selected elements = 1.000000 ( THR 13 N ) 200.00 ( THR 13 N ) ( THR 13 N ) 13 ( THR 13 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 13 C ) ( THR 13 C ) 13 ( THR 13 C ) THR SHOW: sum over selected elements = 1.000000 ( LYS 14 N ) 214.00 ( LYS 14 N ) ( LYS 14 N ) 14 ( LYS 14 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 14 C ) ( LYS 14 C ) 14 ( LYS 14 C ) LYS SHOW: sum over selected elements = 1.000000 ( HIS 15 N ) 236.00 ( HIS 15 N ) ( HIS 15 N ) 15 ( HIS 15 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 15 C ) ( HIS 15 C ) 15 ( HIS 15 C ) HIS SHOW: sum over selected elements = 1.000000 ( GLY 16 N ) 254.00 ( GLY 16 N ) ( GLY 16 N ) 16 ( GLY 16 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 16 C ) ( GLY 16 C ) 16 ( GLY 16 C ) GLY SHOW: sum over selected elements = 1.000000 ( LYS 17 N ) 261.00 ( LYS 17 N ) ( LYS 17 N ) 17 ( LYS 17 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 17 C ) ( LYS 17 C ) 17 ( LYS 17 C ) LYS SHOW: sum over selected elements = 1.000000 ( ASN 18 N ) 283.00 ( ASN 18 N ) ( ASN 18 N ) 18 ( ASN 18 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 18 C ) ( ASN 18 C ) 18 ( ASN 18 C ) ASN SHOW: sum over selected elements = 1.000000 ( PRO 19 N ) 297.00 ( PRO 19 N ) ( PRO 19 N ) 19 ( PRO 19 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 19 C ) ( PRO 19 C ) 19 ( PRO 19 C ) PRO SHOW: sum over selected elements = 1.000000 ( VAL 20 N ) 311.00 ( VAL 20 N ) ( VAL 20 N ) 20 ( VAL 20 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 20 C ) ( VAL 20 C ) 20 ( VAL 20 C ) VAL SHOW: sum over selected elements = 1.000000 ( MET 21 N ) 327.00 ( MET 21 N ) ( MET 21 N ) 21 ( MET 21 N ) MET SHOW: sum over selected elements = 1.000000 ( MET 21 C ) ( MET 21 C ) 21 ( MET 21 C ) MET SHOW: sum over selected elements = 1.000000 ( GLU 22 N ) 344.00 ( GLU 22 N ) ( GLU 22 N ) 22 ( GLU 22 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 22 C ) ( GLU 22 C ) 22 ( GLU 22 C ) GLU SHOW: sum over selected elements = 1.000000 ( LEU 23 N ) 359.00 ( LEU 23 N ) ( LEU 23 N ) 23 ( LEU 23 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 23 C ) ( LEU 23 C ) 23 ( LEU 23 C ) LEU SHOW: sum over selected elements = 1.000000 ( ASN 24 N ) 378.00 ( ASN 24 N ) ( ASN 24 N ) 24 ( ASN 24 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 24 C ) ( ASN 24 C ) 24 ( ASN 24 C ) ASN SHOW: sum over selected elements = 1.000000 ( GLU 25 N ) 392.00 ( 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 ( LYS 26 N ) 407.00 ( LYS 26 N ) ( LYS 26 N ) 26 ( LYS 26 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 26 C ) ( LYS 26 C ) 26 ( LYS 26 C ) LYS SHOW: sum over selected elements = 1.000000 ( ARG 27 N ) 429.00 ( 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 ( ARG 28 N ) 453.00 ( ARG 28 N ) ( ARG 28 N ) 28 ( ARG 28 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 28 C ) ( ARG 28 C ) 28 ( ARG 28 C ) ARG SHOW: sum over selected elements = 1.000000 ( GLY 29 N ) 477.00 ( GLY 29 N ) ( GLY 29 N ) 29 ( GLY 29 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 29 C ) ( GLY 29 C ) 29 ( GLY 29 C ) GLY SHOW: sum over selected elements = 1.000000 ( LEU 30 N ) 484.00 ( LEU 30 N ) ( LEU 30 N ) 30 ( LEU 30 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 30 C ) ( LEU 30 C ) 30 ( LEU 30 C ) LEU SHOW: sum over selected elements = 1.000000 ( LYS 31 N ) 503.00 ( LYS 31 N ) ( LYS 31 N ) 31 ( LYS 31 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 31 C ) ( LYS 31 C ) 31 ( LYS 31 C ) LYS SHOW: sum over selected elements = 1.000000 ( TYR 32 N ) 525.00 ( TYR 32 N ) ( TYR 32 N ) 32 ( TYR 32 N ) TYR SHOW: sum over selected elements = 1.000000 ( TYR 32 C ) ( TYR 32 C ) 32 ( TYR 32 C ) TYR SHOW: sum over selected elements = 1.000000 ( GLU 33 N ) 546.00 ( GLU 33 N ) ( GLU 33 N ) 33 ( GLU 33 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 33 C ) ( GLU 33 C ) 33 ( GLU 33 C ) GLU SHOW: sum over selected elements = 1.000000 ( LEU 34 N ) 561.00 ( LEU 34 N ) ( LEU 34 N ) 34 ( LEU 34 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 34 C ) ( LEU 34 C ) 34 ( LEU 34 C ) LEU SHOW: sum over selected elements = 1.000000 ( ILE 35 N ) 580.00 ( ILE 35 N ) ( ILE 35 N ) 35 ( ILE 35 N ) ILE SHOW: sum over selected elements = 1.000000 ( ILE 35 C ) ( ILE 35 C ) 35 ( ILE 35 C ) ILE SHOW: sum over selected elements = 1.000000 ( SER 36 N ) 599.00 ( SER 36 N ) ( SER 36 N ) 36 ( SER 36 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 36 C ) ( SER 36 C ) 36 ( SER 36 C ) SER SHOW: sum over selected elements = 1.000000 ( GLU 37 N ) 610.00 ( GLU 37 N ) ( GLU 37 N ) 37 ( GLU 37 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 37 C ) ( GLU 37 C ) 37 ( GLU 37 C ) GLU SHOW: sum over selected elements = 1.000000 ( THR 38 N ) 625.00 ( THR 38 N ) ( THR 38 N ) 38 ( THR 38 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 38 C ) ( THR 38 C ) 38 ( THR 38 C ) THR SHOW: sum over selected elements = 1.000000 ( GLY 39 N ) 639.00 ( GLY 39 N ) ( GLY 39 N ) 39 ( GLY 39 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 39 C ) ( GLY 39 C ) 39 ( GLY 39 C ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 40 N ) 646.00 ( GLY 40 N ) ( GLY 40 N ) 40 ( GLY 40 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 40 C ) ( GLY 40 C ) 40 ( GLY 40 C ) GLY SHOW: sum over selected elements = 1.000000 ( SER 41 N ) 653.00 ( SER 41 N ) ( SER 41 N ) 41 ( SER 41 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 41 C ) ( SER 41 C ) 41 ( SER 41 C ) SER SHOW: sum over selected elements = 1.000000 ( HIS 42 N ) 664.00 ( HIS 42 N ) ( HIS 42 N ) 42 ( HIS 42 N ) HIS SHOW: sum over selected elements = 1.000000 ( HIS 42 C ) ( HIS 42 C ) 42 ( HIS 42 C ) HIS SHOW: sum over selected elements = 1.000000 ( ASP 43 N ) 682.00 ( ASP 43 N ) ( ASP 43 N ) 43 ( ASP 43 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 43 C ) ( ASP 43 C ) 43 ( ASP 43 C ) ASP SHOW: sum over selected elements = 1.000000 ( LYS 44 N ) 694.00 ( LYS 44 N ) ( LYS 44 N ) 44 ( LYS 44 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 44 C ) ( LYS 44 C ) 44 ( LYS 44 C ) LYS SHOW: sum over selected elements = 1.000000 ( ARG 45 N ) 716.00 ( ARG 45 N ) ( ARG 45 N ) 45 ( ARG 45 N ) ARG SHOW: sum over selected elements = 1.000000 ( ARG 45 C ) ( ARG 45 C ) 45 ( ARG 45 C ) ARG SHOW: sum over selected elements = 1.000000 ( PHE 46 N ) 740.00 ( PHE 46 N ) ( PHE 46 N ) 46 ( PHE 46 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 46 C ) ( PHE 46 C ) 46 ( PHE 46 C ) PHE SHOW: sum over selected elements = 1.000000 ( VAL 47 N ) 760.00 ( VAL 47 N ) ( VAL 47 N ) 47 ( VAL 47 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 47 C ) ( VAL 47 C ) 47 ( VAL 47 C ) VAL SHOW: sum over selected elements = 1.000000 ( MET 48 N ) 776.00 ( MET 48 N ) ( MET 48 N ) 48 ( MET 48 N ) MET SHOW: sum over selected elements = 1.000000 ( MET 48 C ) ( MET 48 C ) 48 ( MET 48 C ) MET SHOW: sum over selected elements = 1.000000 ( GLU 49 N ) 793.00 ( GLU 49 N ) ( GLU 49 N ) 49 ( GLU 49 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 49 C ) ( GLU 49 C ) 49 ( GLU 49 C ) GLU SHOW: sum over selected elements = 1.000000 ( VAL 50 N ) 808.00 ( VAL 50 N ) ( VAL 50 N ) 50 ( VAL 50 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 50 C ) ( VAL 50 C ) 50 ( VAL 50 C ) VAL SHOW: sum over selected elements = 1.000000 ( GLU 51 N ) 824.00 ( GLU 51 N ) ( GLU 51 N ) 51 ( GLU 51 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 51 C ) ( GLU 51 C ) 51 ( GLU 51 C ) GLU SHOW: sum over selected elements = 1.000000 ( VAL 52 N ) 839.00 ( VAL 52 N ) ( VAL 52 N ) 52 ( VAL 52 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 52 C ) ( VAL 52 C ) 52 ( VAL 52 C ) VAL SHOW: sum over selected elements = 1.000000 ( ASP 53 N ) 855.00 ( ASP 53 N ) ( ASP 53 N ) 53 ( ASP 53 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 53 C ) ( ASP 53 C ) 53 ( ASP 53 C ) ASP SHOW: sum over selected elements = 1.000000 ( GLY 54 N ) 867.00 ( GLY 54 N ) ( GLY 54 N ) 54 ( GLY 54 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 54 C ) ( GLY 54 C ) 54 ( GLY 54 C ) GLY SHOW: sum over selected elements = 1.000000 ( GLN 55 N ) 874.00 ( GLN 55 N ) ( GLN 55 N ) 55 ( GLN 55 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 55 C ) ( GLN 55 C ) 55 ( GLN 55 C ) GLN SHOW: sum over selected elements = 1.000000 ( LYS 56 N ) 891.00 ( LYS 56 N ) ( LYS 56 N ) 56 ( LYS 56 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 56 C ) ( LYS 56 C ) 56 ( LYS 56 C ) LYS SHOW: sum over selected elements = 1.000000 ( PHE 57 N ) 913.00 ( PHE 57 N ) ( PHE 57 N ) 57 ( PHE 57 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 57 C ) ( PHE 57 C ) 57 ( PHE 57 C ) PHE SHOW: sum over selected elements = 1.000000 ( GLN 58 N ) 933.00 ( GLN 58 N ) ( GLN 58 N ) 58 ( GLN 58 N ) GLN SHOW: sum over selected elements = 1.000000 ( GLN 58 C ) ( GLN 58 C ) 58 ( GLN 58 C ) GLN SHOW: sum over selected elements = 1.000000 ( GLY 59 N ) 950.00 ( GLY 59 N ) ( GLY 59 N ) 59 ( GLY 59 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 59 C ) ( GLY 59 C ) 59 ( GLY 59 C ) GLY SHOW: sum over selected elements = 1.000000 ( ALA 60 N ) 957.00 ( ALA 60 N ) ( ALA 60 N ) 60 ( ALA 60 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 60 C ) ( ALA 60 C ) 60 ( ALA 60 C ) ALA SHOW: sum over selected elements = 1.000000 ( GLY 61 N ) 967.00 ( GLY 61 N ) ( GLY 61 N ) 61 ( GLY 61 N ) GLY SHOW: sum over selected elements = 1.000000 ( GLY 61 C ) ( GLY 61 C ) 61 ( GLY 61 C ) GLY SHOW: sum over selected elements = 1.000000 ( SER 62 N ) 974.00 ( SER 62 N ) ( SER 62 N ) 62 ( SER 62 N ) SER SHOW: sum over selected elements = 1.000000 ( SER 62 C ) ( SER 62 C ) 62 ( SER 62 C ) SER SHOW: sum over selected elements = 1.000000 ( ASN 63 N ) 985.00 ( ASN 63 N ) ( ASN 63 N ) 63 ( ASN 63 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 63 C ) ( ASN 63 C ) 63 ( ASN 63 C ) ASN SHOW: sum over selected elements = 1.000000 ( LYS 64 N ) 999.00 ( LYS 64 N ) ( LYS 64 N ) 64 ( LYS 64 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 64 C ) ( LYS 64 C ) 64 ( LYS 64 C ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 65 N ) 1021.0 ( LYS 65 N ) ( LYS 65 N ) 65 ( LYS 65 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 65 C ) ( LYS 65 C ) 65 ( LYS 65 C ) LYS SHOW: sum over selected elements = 1.000000 ( VAL 66 N ) 1043.0 ( VAL 66 N ) ( VAL 66 N ) 66 ( VAL 66 N ) VAL SHOW: sum over selected elements = 1.000000 ( VAL 66 C ) ( VAL 66 C ) 66 ( VAL 66 C ) VAL SHOW: sum over selected elements = 1.000000 ( ALA 67 N ) 1059.0 ( ALA 67 N ) ( ALA 67 N ) 67 ( ALA 67 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 67 C ) ( ALA 67 C ) 67 ( ALA 67 C ) ALA SHOW: sum over selected elements = 1.000000 ( LYS 68 N ) 1069.0 ( LYS 68 N ) ( LYS 68 N ) 68 ( LYS 68 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 68 C ) ( LYS 68 C ) 68 ( LYS 68 C ) LYS SHOW: sum over selected elements = 1.000000 ( ALA 69 N ) 1091.0 ( ALA 69 N ) ( ALA 69 N ) 69 ( ALA 69 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 69 C ) ( ALA 69 C ) 69 ( ALA 69 C ) ALA SHOW: sum over selected elements = 1.000000 ( TYR 70 N ) 1101.0 ( TYR 70 N ) ( TYR 70 N ) 70 ( TYR 70 N ) TYR SHOW: sum over selected elements = 1.000000 ( TYR 70 C ) ( TYR 70 C ) 70 ( TYR 70 C ) TYR SHOW: sum over selected elements = 1.000000 ( ALA 71 N ) 1122.0 ( ALA 71 N ) ( ALA 71 N ) 71 ( ALA 71 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 71 C ) ( ALA 71 C ) 71 ( ALA 71 C ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 72 N ) 1132.0 ( ALA 72 N ) ( ALA 72 N ) 72 ( ALA 72 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 72 C ) ( ALA 72 C ) 72 ( ALA 72 C ) ALA SHOW: sum over selected elements = 1.000000 ( LEU 73 N ) 1142.0 ( LEU 73 N ) ( LEU 73 N ) 73 ( LEU 73 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 73 C ) ( LEU 73 C ) 73 ( LEU 73 C ) LEU SHOW: sum over selected elements = 1.000000 ( ALA 74 N ) 1161.0 ( ALA 74 N ) ( ALA 74 N ) 74 ( ALA 74 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 74 C ) ( ALA 74 C ) 74 ( ALA 74 C ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 75 N ) 1171.0 ( ALA 75 N ) ( ALA 75 N ) 75 ( ALA 75 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 75 C ) ( ALA 75 C ) 75 ( ALA 75 C ) ALA SHOW: sum over selected elements = 1.000000 ( LEU 76 N ) 1181.0 ( LEU 76 N ) ( LEU 76 N ) 76 ( LEU 76 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 76 C ) ( LEU 76 C ) 76 ( LEU 76 C ) LEU SHOW: sum over selected elements = 1.000000 ( GLU 77 N ) 1200.0 ( GLU 77 N ) ( GLU 77 N ) 77 ( GLU 77 N ) GLU SHOW: sum over selected elements = 1.000000 ( GLU 77 C ) ( GLU 77 C ) 77 ( GLU 77 C ) GLU SHOW: sum over selected elements = 1.000000 ( LYS 78 N ) 1215.0 ( LYS 78 N ) ( LYS 78 N ) 78 ( LYS 78 N ) LYS SHOW: sum over selected elements = 1.000000 ( LYS 78 C ) ( LYS 78 C ) 78 ( LYS 78 C ) LYS SHOW: sum over selected elements = 1.000000 ( LEU 79 N ) 1237.0 ( LEU 79 N ) ( LEU 79 N ) 79 ( LEU 79 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 79 C ) ( LEU 79 C ) 79 ( LEU 79 C ) LEU SHOW: sum over selected elements = 1.000000 ( PHE 80 N ) 1256.0 ( PHE 80 N ) ( PHE 80 N ) 80 ( PHE 80 N ) PHE SHOW: sum over selected elements = 1.000000 ( PHE 80 C ) ( PHE 80 C ) 80 ( PHE 80 C ) PHE SHOW: sum over selected elements = 1.000000 ( PRO 81 N ) 1276.0 ( PRO 81 N ) ( PRO 81 N ) 81 ( PRO 81 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 81 C ) ( PRO 81 C ) 81 ( PRO 81 C ) PRO SHOW: sum over selected elements = 1.000000 ( ASP 82 N ) 1290.0 ( ASP 82 N ) ( ASP 82 N ) 82 ( ASP 82 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 82 C ) ( ASP 82 C ) 82 ( ASP 82 C ) ASP SHOW: sum over selected elements = 1.000000 ( THR 83 N ) 1302.0 ( THR 83 N ) ( THR 83 N ) 83 ( THR 83 N ) THR SHOW: sum over selected elements = 1.000000 ( THR 83 C ) ( THR 83 C ) 83 ( THR 83 C ) THR SHOW: sum over selected elements = 1.000000 ( PRO 84 N ) 1316.0 ( PRO 84 N ) ( PRO 84 N ) 84 ( PRO 84 N ) PRO SHOW: sum over selected elements = 1.000000 ( PRO 84 C ) ( PRO 84 C ) 84 ( PRO 84 C ) PRO SHOW: sum over selected elements = 1.000000 ( LEU 85 N ) 1330.0 ( LEU 85 N ) ( LEU 85 N ) 85 ( LEU 85 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 85 C ) ( LEU 85 C ) 85 ( LEU 85 C ) LEU SHOW: sum over selected elements = 1.000000 ( ALA 86 N ) 1349.0 ( ALA 86 N ) ( ALA 86 N ) 86 ( ALA 86 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 86 C ) ( ALA 86 C ) 86 ( ALA 86 C ) ALA SHOW: sum over selected elements = 1.000000 ( LEU 87 N ) 1359.0 ( LEU 87 N ) ( LEU 87 N ) 87 ( LEU 87 N ) LEU SHOW: sum over selected elements = 1.000000 ( LEU 87 C ) ( LEU 87 C ) 87 ( LEU 87 C ) LEU SHOW: sum over selected elements = 1.000000 ( ASP 88 N ) 1378.0 ( ASP 88 N ) ( ASP 88 N ) 88 ( ASP 88 N ) ASP SHOW: sum over selected elements = 1.000000 ( ASP 88 C ) ( ASP 88 C ) 88 ( ASP 88 C ) ASP SHOW: sum over selected elements = 1.000000 ( ALA 89 N ) 1390.0 ( ALA 89 N ) ( ALA 89 N ) 89 ( ALA 89 N ) ALA SHOW: sum over selected elements = 1.000000 ( ALA 89 C ) ( ALA 89 C ) 89 ( ALA 89 C ) ALA SHOW: sum over selected elements = 1.000000 ( ASN 90 N ) 1400.0 ( ASN 90 N ) ( ASN 90 N ) 90 ( ASN 90 N ) ASN SHOW: sum over selected elements = 1.000000 ( ASN 90 C ) ( ASN 90 C ) 90 ( ASN 90 C ) ASN SHOW: sum over selected elements = 1.000000 ( LYS 91 N ) 1414.0 ( LYS 91 N ) ( LYS 91 N ) 91 ( LYS 91 N ) LYS SHOW: sum over selected elements = 1.000000 CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1436 atoms have been selected out of 1436 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 $id in id ( tag and (&dna_sele) ) loop dna SELRPN: 0 atoms have been selected out of 1436 CNSsolve> evaluate ($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: 1436 atoms have been selected out of 1436 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 ($done=true) CNSsolve> end if CNSsolve> end loop water CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1436 atoms have been selected out of 1436 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop cabr CNSsolve> CNSsolve> {* any special carbohydrate patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1436 atoms have been selected out of 1436 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop prost CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1436 atoms have been selected out of 1436 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop liga CNSsolve> CNSsolve> do (refy=0) (all) SELRPN: 1436 atoms have been selected out of 1436 CNSsolve> evaluate ($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 ($done=true) CNSsolve> end if CNSsolve> end loop ion CNSsolve> CNSsolve> {* any final patches can be applied here *} CNSsolve>{===>} CNSsolve> CNSsolve>{<===} CNSsolve> CNSsolve> if (&hydrogen_flag=false) then NEXTCD: condition evaluated as false CNSsolve> delete selection=( hydrogen ) end CNSsolve> end if CNSsolve> CNSsolve> delete selection=( &atom_delete ) end SELRPN: 0 atoms have been selected out of 1436 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 1436(MAXA= 200000) NBOND= 1452(MAXB= 200000) -> NTHETA= 2632(MAXT= 400000) NGRP= 93(MAXGRP= 200000) -> NPHI= 2221(MAXP= 400000) NIMPHI= 753(MAXIMP= 200000) -> NNB= 378(MAXNB= 200000) CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1436 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 233 atoms have been selected out of 1436 CNSsolve> if ( &hydrogen_build = "all" ) then NEXTCD: condition evaluated as true CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> elseif ( &hydrogen_build = "unknown" ) then CNSsolve> identity (store1) (store1 or (not(known) and hydrogen)) CNSsolve> end if CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 723 atoms have been selected out of 1436 SHOW: sum over selected elements = 723.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 723.000 (real) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 713 atoms have been selected out of 1436 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 723 atoms have been selected out of 1436 SHOW: sum over selected elements = 723.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 723.000 (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 1436 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = 2.274500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.27450 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = 1.676643 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.67664 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -2.342000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.34200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 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 $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = 4.789400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.78940 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -2.394000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.39400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = 0.316800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.316800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 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 $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 2.447600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.44760 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -6.416733 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.41673 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 2.662533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.66253 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 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 $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 3.336267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.33627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -8.958133 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.95813 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -1.007533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.00753 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 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 $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 10.324267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.3243 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -6.688467 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.68847 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 0.259800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.259800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 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 $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 9.207667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.20767 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -11.940067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.9401 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -2.440467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.44047 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 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 $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 15.118600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.1186 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -13.130667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1307 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -1.354600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.35460 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 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 $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 12.214667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2147 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -17.134933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.1349 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -4.221933 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.22193 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 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 $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 11.163667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1637 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -14.963667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9637 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -8.449889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.44989 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 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 $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 10.739067 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -19.461600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.4616 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -9.596333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.59633 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 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 $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = 13.002143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0021 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -18.741214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.7412 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -14.860929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.8609 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 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 $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 7.647647 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.64765 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -16.185235 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1852 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -15.204706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.2047 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 200.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1436 SHOW: average of selected elements = 6.926077 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.92608 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1436 SHOW: average of selected elements = -17.042385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.0424 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1436 SHOW: average of selected elements = -20.630923 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.6309 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 214.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 7.653118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.65312 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -11.097706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.0977 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -22.770647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.7706 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 236.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 2.350067 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.35007 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -14.181333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.1813 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -22.523000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.5230 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 254.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = 3.306800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.30680 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -14.560000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.5600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -17.130400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.1304 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 261.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -0.497588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.497588 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -17.408824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.4088 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -16.596941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.5969 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 283.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = 5.251250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.25125 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -20.674417 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.6744 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -15.631750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.6317 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 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 $id) and known) SELRPN: 11 atoms have been selected out of 1436 SHOW: average of selected elements = 6.916364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.91636 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1436 SHOW: average of selected elements = -22.135364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.1354 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1436 SHOW: average of selected elements = -18.892364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.8924 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 311.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 5.084467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.08447 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -26.002067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.0021 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -17.552000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.5520 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 327.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = 0.989071 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.989071 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -22.782500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.7825 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -16.491286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.4913 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 344.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = 2.422500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.42250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -20.524167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.5242 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -22.076250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.0762 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 359.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 4.487294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.48729 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -25.791882 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.7919 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -24.429118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.4291 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 378.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = 0.067583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.675833E-01 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -27.400917 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.4009 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -20.931667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.9317 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 392.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -2.838583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.83858 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -23.397583 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.3976 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -23.104667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.1047 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 407.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 0.938824 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.938824 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -21.581588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.5816 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -27.461353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.4614 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 429.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1436 SHOW: average of selected elements = 1.670750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.67075 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1436 SHOW: average of selected elements = -27.313100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.3131 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1436 SHOW: average of selected elements = -30.366100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.3661 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 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 $id) and known) SELRPN: 20 atoms have been selected out of 1436 SHOW: average of selected elements = -4.191800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.19180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1436 SHOW: average of selected elements = -30.116700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1167 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1436 SHOW: average of selected elements = -25.473450 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.4734 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 477.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = 0.154600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.154600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -33.760600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.7606 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -25.905600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.9056 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 484.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 2.582529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.58253 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -31.156647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.1566 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -24.141588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.1416 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 503.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 4.355824 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.35582 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -37.425412 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.4254 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -20.718471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.7185 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 525.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1436 SHOW: average of selected elements = 5.779842 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.77984 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1436 SHOW: average of selected elements = -31.535737 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.5357 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1436 SHOW: average of selected elements = -18.920421 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.9204 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 546.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = 9.303000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.30300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -37.588333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.5883 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -18.121000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.1210 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 561.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 12.840824 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8408 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -36.965471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.9655 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -13.122294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.1223 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 580.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 15.229176 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.2292 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -37.594588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.5946 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -18.017588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0176 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 599.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 18.532444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.5324 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -37.073333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.0733 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -14.005667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.0057 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 610.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = 16.803083 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.8031 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -37.579000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.5790 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -9.105000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.10500 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 625.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1436 SHOW: average of selected elements = 21.759846 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.7598 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1436 SHOW: average of selected elements = -35.632769 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.6328 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1436 SHOW: average of selected elements = -8.484385 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.48438 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 639.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = 21.541800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.5418 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -35.486400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.4864 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -4.244000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.24400 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 646.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = 23.968200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.9682 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -34.131400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.1314 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -2.922200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.92220 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 653.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 25.678000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.6780 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -32.471667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.4717 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 0.217889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.217889 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 664.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 27.037533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.0375 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -27.887600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.8876 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -1.659267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.65927 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 682.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = 24.985900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.9859 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = -28.753900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.7539 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = -5.050300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.05030 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 694.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 19.808412 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.8084 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -31.359529 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.3595 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -4.773353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.77335 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 716.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1436 SHOW: average of selected elements = 23.221350 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.2213 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1436 SHOW: average of selected elements = -31.618800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.6188 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 20 atoms have been selected out of 1436 SHOW: average of selected elements = -11.642050 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.6421 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 740.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1436 SHOW: average of selected elements = 16.622167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6222 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1436 SHOW: average of selected elements = -32.261111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.2611 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1436 SHOW: average of selected elements = -9.948722 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.94872 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 760.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 17.730200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.7302 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -33.378333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.3783 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -16.597733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.5977 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 776.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = 12.111786 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1118 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -32.613571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.6136 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -16.102929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.1029 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 793.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = 12.372083 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3721 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -34.814333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.8143 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -21.873333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.8733 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 808.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 8.526467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.52647 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -31.203333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.2033 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -22.934067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.9341 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 824.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = 6.973250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.97325 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -35.051500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.0515 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -26.794083 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.7941 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 839.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 5.974733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.97473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -29.905667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.9057 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -27.981333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.9813 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 855.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = 4.444500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.44450 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = -31.515600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.5156 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = -32.423600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.4236 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 867.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = 7.599600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.59960 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -35.023800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.0238 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -31.315600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.3156 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 874.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = 9.732214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.73221 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -31.204143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.2041 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -31.927286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.9273 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 891.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 11.102706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1027 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -36.161294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.1613 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -28.022765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.0228 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 913.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1436 SHOW: average of selected elements = 12.152278 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1523 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1436 SHOW: average of selected elements = -29.505667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.5057 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1436 SHOW: average of selected elements = -27.050611 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.0506 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 933.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = 16.169214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1692 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -33.152714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.1527 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1436 SHOW: average of selected elements = -22.231429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.2314 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 950.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = 16.235200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2352 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -29.106800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.1068 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -19.190600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.1906 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 957.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 18.806333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.8063 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -28.356111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.3561 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -16.503333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.5033 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 967.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = 18.217600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2176 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -26.494800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.4948 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1436 SHOW: average of selected elements = -13.160800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.1608 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 974.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 17.964556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.9646 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -25.436444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.4364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -9.506889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.50689 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 985.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = 13.864167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8642 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -26.950833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.9508 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -8.820417 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.82042 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 999.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 10.921059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9211 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -32.419588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.4196 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -9.495294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.49529 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1021.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 8.119706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.11971 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -27.187529 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.1875 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -10.471765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.4718 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1043.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = 13.959467 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9595 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -24.328533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.3285 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1436 SHOW: average of selected elements = -12.318467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.3185 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 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 $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 14.068778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0688 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -28.608333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.6083 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -14.730000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.7300 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1069.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 8.058059 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.05806 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -29.475588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.4756 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -15.217000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.2170 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1091.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 10.550889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5509 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -24.138667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.1387 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -16.931889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.9319 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1101.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1436 SHOW: average of selected elements = 15.581632 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.5816 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1436 SHOW: average of selected elements = -23.418895 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.4189 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1436 SHOW: average of selected elements = -18.074105 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0741 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1122.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 12.054556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0546 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -28.504667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.5047 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -20.738556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.7386 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1132.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 8.725889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.72589 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -26.035111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.0351 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -21.877333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.8773 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1142.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 11.329765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.3298 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -21.393941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.3939 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -21.690353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.6904 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1161.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 13.527556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5276 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -25.196778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.1968 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -25.304667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.3047 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1171.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 9.670111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.67011 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -26.032333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.0323 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -27.143222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.1432 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1181.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 7.027471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.02747 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -21.930529 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.9305 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -25.325000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.3250 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1200.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = 11.878583 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8786 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -19.574667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.5747 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -26.959250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.9593 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1215.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 12.403765 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.4038 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -24.902471 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.9025 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -32.237176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.2372 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1237.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 8.120353 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.12035 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -25.316294 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.3163 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -31.457059 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.4571 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1256.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1436 SHOW: average of selected elements = 5.364889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.36489 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1436 SHOW: average of selected elements = -21.563722 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.5637 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1436 SHOW: average of selected elements = -30.177444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.1774 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1276.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1436 SHOW: average of selected elements = 9.960364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.96036 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1436 SHOW: average of selected elements = -17.849455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.8495 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1436 SHOW: average of selected elements = -32.084727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.0847 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1290.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = 7.353000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.35300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = -14.148100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.1481 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = -32.010500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.0105 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1302.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1436 SHOW: average of selected elements = 11.925538 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9255 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1436 SHOW: average of selected elements = -12.944615 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.9446 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 1436 SHOW: average of selected elements = -32.135462 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.1355 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1316.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1436 SHOW: average of selected elements = 14.253636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.2536 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1436 SHOW: average of selected elements = -11.814182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8142 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1436 SHOW: average of selected elements = -35.211727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.2117 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1330.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 16.707118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.7071 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -15.622000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.6220 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -37.846235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.8462 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1349.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 20.802000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8020 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -13.463778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.4638 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -34.771000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.7710 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1359.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = 25.367941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.3679 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -14.287529 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.2875 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 1436 SHOW: average of selected elements = -36.960353 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.9604 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1378.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = 24.214700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2147 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = -14.047100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.0471 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1436 SHOW: average of selected elements = -31.347900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.3479 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1390.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = 24.276556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2766 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -18.339222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.3392 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1436 SHOW: average of selected elements = -29.564222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.5642 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1400.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = 20.081500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0815 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -18.274167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.2742 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 12 atoms have been selected out of 1436 SHOW: average of selected elements = -27.229250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.2292 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1436 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1414.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1436 SHOW: average of selected elements = 21.178250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.1783 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1436 SHOW: average of selected elements = -24.136125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.1361 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1436 SHOW: average of selected elements = -26.613937 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.6139 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1436 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1436 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1436 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> CNSsolve> evaluate ($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: 723 atoms have been selected out of 1436 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 723 atoms have been selected out of 1436 SELRPN: 1436 atoms have been selected out of 1436 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= 2169 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 723 exclusions and 0 interactions(1-4) %atoms " -10 -HIS -HN " and " -10 -HIS -HE2 " only 0.10 A apart %atoms " -10 -HIS -HD1 " and " -10 -HIS -HE2 " only 0.05 A apart %atoms " -12 -LEU -HD11" and " -12 -LEU -HD21" only 0.09 A apart %atoms " -23 -LEU -HB2 " and " -23 -LEU -HD12" only 0.05 A apart %atoms " -23 -LEU -HG " and " -23 -LEU -HD23" only 0.04 A apart %atoms " -27 -ARG -HG2 " and " -27 -ARG -HD1 " only 0.07 A apart %atoms " -28 -ARG -HB1 " and " -28 -ARG -HB2 " only 0.09 A apart %atoms " -35 -ILE -HN " and " -35 -ILE -CB " only 0.07 A apart %atoms " -46 -PHE -HN " and " -46 -PHE -HE1 " only 0.05 A apart %atoms " -57 -PHE -HA " and " -57 -PHE -HZ " only 0.09 A apart %atoms " -68 -LYS -HG2 " and " -68 -LYS -HZ3 " only 0.06 A apart %atoms " -73 -LEU -HB1 " and " -73 -LEU -HD12" only 0.10 A apart %atoms " -81 -PRO -HA " and " -81 -PRO -HG2 " only 0.08 A apart %atoms " -87 -LEU -HB2 " and " -87 -LEU -HD12" only 0.07 A apart NBONDS: found 52301 intra-atom interactions NBONDS: found 14 nonbonded violations %atoms " -49 -GLU -HN " and " -49 -GLU -HA " only 0.01 A apart NBONDS: found 50524 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 48169 intra-atom interactions NBONDS: found 46092 intra-atom interactions NBONDS: found 46624 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =769083.164 grad(E)=838.112 E(BOND)=177953.873 E(ANGL)=214092.373 | | E(VDW )=377036.918 | ------------------------------------------------------------------------------- NBONDS: found 46885 intra-atom interactions NBONDS: found 46715 intra-atom interactions NBONDS: found 46871 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =325107.849 grad(E)=527.252 E(BOND)=84773.620 E(ANGL)=45152.651 | | E(VDW )=195181.578 | ------------------------------------------------------------------------------- NBONDS: found 46968 intra-atom interactions NBONDS: found 46970 intra-atom interactions NBONDS: found 46916 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =289030.497 grad(E)=503.269 E(BOND)=84979.513 E(ANGL)=33380.970 | | E(VDW )=170670.014 | ------------------------------------------------------------------------------- NBONDS: found 46967 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =286502.746 grad(E)=500.615 E(BOND)=83599.661 E(ANGL)=33089.095 | | E(VDW )=169813.990 | ------------------------------------------------------------------------------- NBONDS: found 46924 intra-atom interactions NBONDS: found 46935 intra-atom interactions NBONDS: found 46917 intra-atom interactions NBONDS: found 46945 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0003 ----------------------- | Etotal =284075.342 grad(E)=501.068 E(BOND)=83927.908 E(ANGL)=32613.409 | | E(VDW )=167534.026 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 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)=527876.519 E(kin)=641.792 temperature=297.800 | | Etotal =527234.727 grad(E)=659.456 E(BOND)=83927.908 E(ANGL)=32613.409 | | E(IMPR)=410693.411 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=320728.122 E(kin)=49332.157 temperature=22890.798 | | Etotal =271395.965 grad(E)=369.641 E(BOND)=35909.031 E(ANGL)=110122.661 | | E(IMPR)=125364.273 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.61770 -24.53614 -18.92466 velocity [A/ps] : 1.03965 2.01488 1.06168 ang. mom. [amu A/ps] : 2172.90504 93408.70741 11812.60730 kin. ener. [Kcal/mol] : 108.30771 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2169 NBONDS: found 46919 intra-atom interactions NBONDS: found 46083 intra-atom interactions NBONDS: found 46546 intra-atom interactions NBONDS: found 46510 intra-atom interactions NBONDS: found 46714 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =453594.222 grad(E)=551.135 E(BOND)=104625.536 E(ANGL)=61332.191 | | E(IMPR)=151340.352 E(VDW )=136296.144 | ------------------------------------------------------------------------------- NBONDS: found 46830 intra-atom interactions NBONDS: found 46645 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =371609.452 grad(E)=472.013 E(BOND)=75172.904 E(ANGL)=29203.511 | | E(IMPR)=120684.288 E(VDW )=146548.750 | ------------------------------------------------------------------------------- NBONDS: found 46816 intra-atom interactions NBONDS: found 46790 intra-atom interactions --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =355828.567 grad(E)=468.465 E(BOND)=74625.909 E(ANGL)=23169.451 | | E(IMPR)=115287.339 E(VDW )=142745.867 | ------------------------------------------------------------------------------- NBONDS: found 46771 intra-atom interactions NBONDS: found 46828 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =351053.402 grad(E)=465.872 E(BOND)=74075.975 E(ANGL)=21842.914 | | E(IMPR)=113210.205 E(VDW )=141924.308 | ------------------------------------------------------------------------------- NBONDS: found 46789 intra-atom interactions NBONDS: found 46786 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =346641.857 grad(E)=464.497 E(BOND)=74123.007 E(ANGL)=20108.472 | | E(IMPR)=111276.522 E(VDW )=141133.856 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 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)=347332.155 E(kin)=690.298 temperature=320.308 | | Etotal =346641.857 grad(E)=464.497 E(BOND)=74123.007 E(ANGL)=20108.472 | | E(IMPR)=111276.522 E(VDW )=141133.856 | ------------------------------------------------------------------------------- NBONDS: found 46822 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=347049.306 E(kin)=811.951 temperature=376.756 | | Etotal =346237.355 grad(E)=464.836 E(BOND)=74198.089 E(ANGL)=19963.752 | | E(IMPR)=111309.398 E(VDW )=140766.116 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.64504 -24.51396 -18.91278 velocity [A/ps] : 0.14769 0.03159 -0.12389 ang. mom. [amu A/ps] : 9878.34311 6344.09668 -5370.83871 kin. ener. [Kcal/mol] : 0.65938 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= 2169 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2380 exclusions and 0 interactions(1-4) NBONDS: found 45121 intra-atom interactions NBONDS: found 46086 intra-atom interactions NBONDS: found 46155 intra-atom interactions NBONDS: found 46300 intra-atom interactions NBONDS: found 46307 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =58044.762 grad(E)=114.338 E(BOND)=2071.062 E(ANGL)=24989.431 | | E(IMPR)=30841.685 E(VDW )=142.583 | ------------------------------------------------------------------------------- NBONDS: found 46272 intra-atom interactions NBONDS: found 46185 intra-atom interactions NBONDS: found 46127 intra-atom interactions NBONDS: found 46121 intra-atom interactions NBONDS: found 46156 intra-atom interactions NBONDS: found 46176 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =22888.904 grad(E)=49.845 E(BOND)=811.785 E(ANGL)=7808.523 | | E(IMPR)=14237.806 E(VDW )=30.789 | ------------------------------------------------------------------------------- NBONDS: found 46139 intra-atom interactions NBONDS: found 46193 intra-atom interactions NBONDS: found 46163 intra-atom interactions NBONDS: found 46205 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0005 ----------------------- | Etotal =4587.809 grad(E)=31.909 E(BOND)=103.213 E(ANGL)=2752.720 | | E(IMPR)=1720.273 E(VDW )=11.604 | ------------------------------------------------------------------------------- NBONDS: found 46176 intra-atom interactions NBONDS: found 46161 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =1757.673 grad(E)=25.978 E(BOND)=280.674 E(ANGL)=862.340 | | E(IMPR)=612.198 E(VDW )=2.461 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 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)=2414.020 E(kin)=656.347 temperature=304.554 | | Etotal =1757.673 grad(E)=25.978 E(BOND)=280.674 E(ANGL)=862.340 | | E(IMPR)=612.198 E(VDW )=2.461 | ------------------------------------------------------------------------------- NBONDS: found 46137 intra-atom interactions NBONDS: found 46141 intra-atom interactions NBONDS: found 46150 intra-atom interactions NBONDS: found 46185 intra-atom interactions NBONDS: found 46158 intra-atom interactions NBONDS: found 46148 intra-atom interactions NBONDS: found 46157 intra-atom interactions NBONDS: found 46156 intra-atom interactions NBONDS: found 46158 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=1289.834 E(kin)=816.286 temperature=378.768 | | Etotal =473.548 grad(E)=27.987 E(BOND)=183.160 E(ANGL)=267.375 | | E(IMPR)=21.229 E(VDW )=1.784 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.64620 -24.50790 -18.92568 velocity [A/ps] : 0.01198 -0.24485 0.27806 ang. mom. [amu A/ps] : 51586.71485 -19760.06524 -18461.60798 kin. ener. [Kcal/mol] : 2.37448 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= 2169 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2380 exclusions and 0 interactions(1-4) NBONDS: found 46179 intra-atom interactions NBONDS: found 46140 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =1768.511 grad(E)=14.464 E(BOND)=10.063 E(ANGL)=106.590 | | E(DIHE)=26.897 E(IMPR)=14.203 E(VDW )=1610.758 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0007 ----------------------- | Etotal =1728.763 grad(E)=14.028 E(BOND)=9.314 E(ANGL)=102.814 | | E(DIHE)=19.852 E(IMPR)=12.074 E(VDW )=1584.709 | ------------------------------------------------------------------------------- NBONDS: found 46166 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =1707.539 grad(E)=14.015 E(BOND)=9.313 E(ANGL)=102.069 | | E(DIHE)=15.279 E(IMPR)=12.733 E(VDW )=1568.145 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =1706.369 grad(E)=13.970 E(BOND)=9.288 E(ANGL)=101.638 | | E(DIHE)=15.382 E(IMPR)=12.257 E(VDW )=1567.803 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0005 ----------------------- | Etotal =1706.310 grad(E)=13.965 E(BOND)=9.284 E(ANGL)=101.662 | | E(DIHE)=15.347 E(IMPR)=12.195 E(VDW )=1567.822 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= -0.0001 ----------------------- | Etotal =1706.310 grad(E)=13.965 E(BOND)=9.286 E(ANGL)=101.655 | | E(DIHE)=15.345 E(IMPR)=12.196 E(VDW )=1567.829 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =1706.310 grad(E)=13.965 E(BOND)=9.286 E(ANGL)=101.656 | | E(DIHE)=15.345 E(IMPR)=12.196 E(VDW )=1567.828 | ------------------------------------------------------------------------------- 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: 723 atoms have been selected out of 1436 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 723 atoms have been selected out of 1436 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=2352.187 E(kin)=645.877 temperature=299.696 | | Etotal =1706.310 grad(E)=13.965 E(BOND)=9.286 E(ANGL)=101.656 | | E(DIHE)=15.345 E(IMPR)=12.196 E(VDW )=1567.828 | ------------------------------------------------------------------------------- NBONDS: found 46151 intra-atom interactions NBONDS: found 46119 intra-atom interactions NBONDS: found 46118 intra-atom interactions NBONDS: found 46099 intra-atom interactions NBONDS: found 46085 intra-atom interactions NBONDS: found 46108 intra-atom interactions NBONDS: found 46128 intra-atom interactions NBONDS: found 46130 intra-atom interactions NBONDS: found 46154 intra-atom interactions NBONDS: found 46109 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2993.638 E(kin)=650.380 temperature=301.785 | | Etotal =2343.258 grad(E)=37.440 E(BOND)=171.194 E(ANGL)=452.806 | | E(DIHE)=17.019 E(IMPR)=78.431 E(VDW )=1623.808 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 11.19556 -24.39545 -19.16875 velocity [A/ps] : -0.51700 0.60049 -0.03720 ang. mom. [amu A/ps] : -13146.18694 314.95659 728.85100 kin. ener. [Kcal/mol] : 0.57058 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= 2169 --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =1707.929 grad(E)=14.026 E(BOND)=9.214 E(ANGL)=102.423 | | E(DIHE)=16.494 E(IMPR)=12.207 E(VDW )=1567.591 | ------------------------------------------------------------------------------- NBONDS: found 46115 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0004 ----------------------- | Etotal =1706.461 grad(E)=14.001 E(BOND)=9.236 E(ANGL)=102.145 | | E(DIHE)=16.260 E(IMPR)=12.130 E(VDW )=1566.690 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0006 ----------------------- | Etotal =1704.116 grad(E)=13.965 E(BOND)=9.324 E(ANGL)=101.617 | | E(DIHE)=16.705 E(IMPR)=12.055 E(VDW )=1564.415 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =1703.376 grad(E)=13.968 E(BOND)=9.238 E(ANGL)=101.572 | | E(DIHE)=16.649 E(IMPR)=12.107 E(VDW )=1563.811 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0003 ----------------------- | Etotal =1703.373 grad(E)=13.967 E(BOND)=9.245 E(ANGL)=101.565 | | E(DIHE)=16.646 E(IMPR)=12.106 E(VDW )=1563.811 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =1703.373 grad(E)=13.967 E(BOND)=9.244 E(ANGL)=101.568 | | E(DIHE)=16.648 E(IMPR)=12.106 E(VDW )=1563.807 | ------------------------------------------------------------------------------- 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. Number of violations greater 0.020: 0 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= 0.634 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1436 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1436 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1436 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: 713 atoms have been selected out of 1436 SHOW: average of selected elements = 37.202426 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 233 atoms have been selected out of 1436 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: 723 atoms have been selected out of 1436 SHOW: sum over selected elements = 723.000000 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/HR4527/cns/calc12_modhb/hr45_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/HR4527/cns/calc12_modhb/hr45_h2o.pdb opened. CNSsolve> else CNSsolve> write coordinates output=&coordinate_outfile end CNSsolve> end if CNSsolve> CNSsolve> stop HEAP: maximum use = 2942152 current use = 0 bytes HEAP: maximum overhead = 1472 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 2942152 bytes Maximum dynamic memory overhead: 1472 bytes Program started at: 14:04:01 on 03-Sep-2010 Program stopped at: 14:04:05 on 03-Sep-2010 CPU time used: 3.1925 seconds ============================================================