============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 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: cesg-master.biochem.wisc.edu (Linux,32-bit) Program started by: volkman Program started at: 02:08:30 on 28-Dec-04 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>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>{============================= output files ================================} DEFINE> DEFINE>{* input coordinate file *} DEFINE>{===>} coordinate_infile="1xxx_7.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_7_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/volkman/waterrefine/toppar/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 CNSsolve> CNSsolve>! no chain id. CNSsolve>segment name=" " SEGMENT> chain CHAIN> @TOPPAR:topallhdg5.3.pep CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> @1xxx.seq SEQUENCE>MET SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) = end SEGMNT: 102 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1677(MAXA= 40000) NBOND= 1701(MAXB= 40000) -> NTHETA= 3064(MAXT= 80000) NGRP= 104(MAXGRP= 40000) -> NPHI= 2502(MAXP= 80000) NIMPHI= 926(MAXIMP= 40000) -> NNB= 648(MAXNB= 40000) CNSsolve> CNSsolve>! turn peptide from trans to cis CNSsolve>!patch CISP reference=nil=( resid 80 ) end CNSsolve> CNSsolve>coor @&coordinate_infile COOR>HEADER Structures from CYANA 28-12-2004 COOR>REMARK model 7 COOR>ATOM 1172 N MET A 1 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 1 MET HN not found in molecular structure %READC-ERR: atom 1 MET 2HB not found in molecular structure %READC-ERR: atom 1 MET 3HB not found in molecular structure %READC-ERR: atom 1 MET QB not found in molecular structure %READC-ERR: atom 1 MET 2HG not found in molecular structure %READC-ERR: atom 1 MET 3HG not found in molecular structure %READC-ERR: atom 1 MET QG not found in molecular structure %READC-ERR: atom 1 MET QE not found in molecular structure %READC-ERR: atom 1 MET 1HE not found in molecular structure %READC-ERR: atom 1 MET 2HE not found in molecular structure %READC-ERR: atom 1 MET 3HE not found in molecular structure %READC-ERR: atom 2 ALA QB not found in molecular structure %READC-ERR: atom 2 ALA 1HB not found in molecular structure %READC-ERR: atom 2 ALA 2HB not found in molecular structure %READC-ERR: atom 2 ALA 3HB not found in molecular structure %READC-ERR: atom 3 ASP 2HB not found in molecular structure %READC-ERR: atom 3 ASP 3HB not found in molecular structure %READC-ERR: atom 3 ASP QB not found in molecular structure %READC-ERR: atom 4 THR QG2 not found in molecular structure %READC-ERR: atom 4 THR 1HG2 not found in molecular structure %READC-ERR: atom 4 THR 2HG2 not found in molecular structure %READC-ERR: atom 4 THR 3HG2 not found in molecular structure %READC-ERR: atom 5 GLY 1HA not found in molecular structure %READC-ERR: atom 5 GLY 2HA not found in molecular structure %READC-ERR: atom 5 GLY QA not found in molecular structure %READC-ERR: atom 6 GLU 2HB not found in molecular structure %READC-ERR: atom 6 GLU 3HB not found in molecular structure %READC-ERR: atom 6 GLU QB not found in molecular structure %READC-ERR: atom 6 GLU 2HG not found in molecular structure %READC-ERR: atom 6 GLU 3HG not found in molecular structure %READC-ERR: atom 6 GLU QG not found in molecular structure %READC-ERR: atom 7 VAL QG1 not found in molecular structure %READC-ERR: atom 7 VAL QG2 not found in molecular structure %READC-ERR: atom 7 VAL 1HG1 not found in molecular structure %READC-ERR: atom 7 VAL 2HG1 not found in molecular structure %READC-ERR: atom 7 VAL 3HG1 not found in molecular structure %READC-ERR: atom 7 VAL 1HG2 not found in molecular structure %READC-ERR: atom 7 VAL 2HG2 not found in molecular structure %READC-ERR: atom 7 VAL 3HG2 not found in molecular structure %READC-ERR: atom 7 VAL QQG not found in molecular structure %READC-ERR: atom 8 GLN 2HB not found in molecular structure %READC-ERR: atom 8 GLN 3HB not found in molecular structure %READC-ERR: atom 8 GLN QB not found in molecular structure %READC-ERR: atom 8 GLN 2HG not found in molecular structure %READC-ERR: atom 8 GLN 3HG not found in molecular structure %READC-ERR: atom 8 GLN QG not found in molecular structure %READC-ERR: atom 8 GLN 1HE2 not found in molecular structure %READC-ERR: atom 8 GLN 2HE2 not found in molecular structure %READC-ERR: atom 8 GLN QE2 not found in molecular structure %READC-ERR: atom 9 PHE 2HB not found in molecular structure %READC-ERR: atom 9 PHE 3HB not found in molecular structure %READC-ERR: atom 9 PHE QB not found in molecular structure %READC-ERR: atom 9 PHE QD not found in molecular structure %READC-ERR: atom 9 PHE QE not found in molecular structure %READC-ERR: atom 9 PHE QR not found in molecular structure %READC-ERR: atom 10 MET 2HB not found in molecular structure %READC-ERR: atom 10 MET 3HB not found in molecular structure %READC-ERR: atom 10 MET QB not found in molecular structure %READC-ERR: atom 10 MET 2HG not found in molecular structure %READC-ERR: atom 10 MET 3HG not found in molecular structure %READC-ERR: atom 10 MET QG not found in molecular structure %READC-ERR: atom 10 MET QE not found in molecular structure %READC-ERR: atom 10 MET 1HE not found in molecular structure %READC-ERR: atom 10 MET 2HE not found in molecular structure %READC-ERR: atom 10 MET 3HE not found in molecular structure %READC-ERR: atom 11 LYS 2HB not found in molecular structure %READC-ERR: atom 11 LYS 3HB not found in molecular structure %READC-ERR: atom 11 LYS QB not found in molecular structure %READC-ERR: atom 11 LYS 2HG not found in molecular structure %READC-ERR: atom 11 LYS 3HG not found in molecular structure %READC-ERR: atom 11 LYS QG not found in molecular structure %READC-ERR: atom 11 LYS 2HD not found in molecular structure %READC-ERR: atom 11 LYS 3HD not found in molecular structure %READC-ERR: atom 11 LYS QD not found in molecular structure %READC-ERR: atom 11 LYS 2HE not found in molecular structure %READC-ERR: atom 11 LYS 3HE not found in molecular structure %READC-ERR: atom 11 LYS QE not found in molecular structure %READC-ERR: atom 11 LYS 1HZ not found in molecular structure %READC-ERR: atom 11 LYS 2HZ not found in molecular structure %READC-ERR: atom 11 LYS 3HZ not found in molecular structure %READC-ERR: atom 11 LYS QZ not found in molecular structure %READC-ERR: atom 12 PRO 2HB not found in molecular structure %READC-ERR: atom 12 PRO 3HB not found in molecular structure %READC-ERR: atom 12 PRO QB not found in molecular structure %READC-ERR: atom 12 PRO 2HG not found in molecular structure %READC-ERR: atom 12 PRO 3HG not found in molecular structure %READC-ERR: atom 12 PRO QG not found in molecular structure %READC-ERR: atom 12 PRO 2HD not found in molecular structure %READC-ERR: atom 12 PRO 3HD not found in molecular structure %READC-ERR: atom 12 PRO QD not found in molecular structure %READC-ERR: atom 13 PHE 2HB not found in molecular structure %READC-ERR: atom 13 PHE 3HB not found in molecular structure %READC-ERR: atom 13 PHE QB not found in molecular structure %READC-ERR: atom 13 PHE QD not found in molecular structure %READC-ERR: atom 13 PHE QE not found in molecular structure %READC-ERR: atom 13 PHE QR not found in molecular structure %READC-ERR: atom 14 ILE QG2 not found in molecular structure %READC-ERR: atom 14 ILE 1HG2 not found in molecular structure %READC-ERR: atom 14 ILE 2HG2 not found in molecular structure %READC-ERR: atom 14 ILE 3HG2 not found in molecular structure %READC-ERR: atom 14 ILE 2HG1 not found in molecular structure %READC-ERR: atom 14 ILE 3HG1 not found in molecular structure %READC-ERR: atom 14 ILE QG1 not found in molecular structure %READC-ERR: atom 14 ILE QD1 not found in molecular structure %READC-ERR: atom 14 ILE 1HD1 not found in molecular structure %READC-ERR: atom 14 ILE 2HD1 not found in molecular structure %READC-ERR: atom 14 ILE 3HD1 not found in molecular structure %READC-ERR: atom 15 SER 2HB not found in molecular structure %READC-ERR: atom 15 SER 3HB not found in molecular structure %READC-ERR: atom 15 SER QB not found in molecular structure %READC-ERR: atom 16 GLU 2HB not found in molecular structure %READC-ERR: atom 16 GLU 3HB not found in molecular structure %READC-ERR: atom 16 GLU QB not found in molecular structure %READC-ERR: atom 16 GLU 2HG not found in molecular structure %READC-ERR: atom 16 GLU 3HG not found in molecular structure %READC-ERR: atom 16 GLU QG not found in molecular structure %READC-ERR: atom 17 LYS 2HB not found in molecular structure %READC-ERR: atom 17 LYS 3HB not found in molecular structure %READC-ERR: atom 17 LYS QB not found in molecular structure %READC-ERR: atom 17 LYS 2HG not found in molecular structure %READC-ERR: atom 17 LYS 3HG not found in molecular structure %READC-ERR: atom 17 LYS QG not found in molecular structure %READC-ERR: atom 17 LYS 2HD not found in molecular structure %READC-ERR: atom 17 LYS 3HD not found in molecular structure %READC-ERR: atom 17 LYS QD not found in molecular structure %READC-ERR: atom 17 LYS 2HE not found in molecular structure %READC-ERR: atom 17 LYS 3HE not found in molecular structure %READC-ERR: atom 17 LYS QE not found in molecular structure %READC-ERR: atom 17 LYS 1HZ not found in molecular structure %READC-ERR: atom 17 LYS 2HZ not found in molecular structure %READC-ERR: atom 17 LYS 3HZ not found in molecular structure %READC-ERR: atom 17 LYS QZ not found in molecular structure %READC-ERR: atom 18 SER 2HB not found in molecular structure %READC-ERR: atom 18 SER 3HB not found in molecular structure %READC-ERR: atom 18 SER QB not found in molecular structure %READC-ERR: atom 19 SER 2HB not found in molecular structure %READC-ERR: atom 19 SER 3HB not found in molecular structure %READC-ERR: atom 19 SER QB not found in molecular structure %READC-ERR: atom 20 LYS 2HB not found in molecular structure %READC-ERR: atom 20 LYS 3HB not found in molecular structure %READC-ERR: atom 20 LYS QB not found in molecular structure %READC-ERR: atom 20 LYS 2HG not found in molecular structure %READC-ERR: atom 20 LYS 3HG not found in molecular structure %READC-ERR: atom 20 LYS QG not found in molecular structure %READC-ERR: atom 20 LYS 2HD not found in molecular structure %READC-ERR: atom 20 LYS 3HD not found in molecular structure %READC-ERR: atom 20 LYS QD not found in molecular structure %READC-ERR: atom 20 LYS 2HE not found in molecular structure %READC-ERR: atom 20 LYS 3HE not found in molecular structure %READC-ERR: atom 20 LYS QE not found in molecular structure %READC-ERR: atom 20 LYS 1HZ not found in molecular structure %READC-ERR: atom 20 LYS 2HZ not found in molecular structure %READC-ERR: atom 20 LYS 3HZ not found in molecular structure %READC-ERR: atom 20 LYS QZ not found in molecular structure %READC-ERR: atom 21 SER 2HB not found in molecular structure %READC-ERR: atom 21 SER 3HB not found in molecular structure %READC-ERR: atom 21 SER QB not found in molecular structure %READC-ERR: atom 22 LEU 2HB not found in molecular structure %READC-ERR: atom 22 LEU 3HB not found in molecular structure %READC-ERR: atom 22 LEU QB not found in molecular structure %READC-ERR: atom 22 LEU QD1 not found in molecular structure %READC-ERR: atom 22 LEU QD2 not found in molecular structure %READC-ERR: atom 22 LEU 1HD1 not found in molecular structure %READC-ERR: atom 22 LEU 2HD1 not found in molecular structure %READC-ERR: atom 22 LEU 3HD1 not found in molecular structure %READC-ERR: atom 22 LEU 1HD2 not found in molecular structure %READC-ERR: atom 22 LEU 2HD2 not found in molecular structure %READC-ERR: atom 22 LEU 3HD2 not found in molecular structure %READC-ERR: atom 22 LEU QQD not found in molecular structure %READC-ERR: atom 23 GLU 2HB not found in molecular structure %READC-ERR: atom 23 GLU 3HB not found in molecular structure %READC-ERR: atom 23 GLU QB not found in molecular structure %READC-ERR: atom 23 GLU 2HG not found in molecular structure %READC-ERR: atom 23 GLU 3HG not found in molecular structure %READC-ERR: atom 23 GLU QG not found in molecular structure %READC-ERR: atom 24 ILE QG2 not found in molecular structure %READC-ERR: atom 24 ILE 1HG2 not found in molecular structure %READC-ERR: atom 24 ILE 2HG2 not found in molecular structure %READC-ERR: atom 24 ILE 3HG2 not found in molecular structure %READC-ERR: atom 24 ILE 2HG1 not found in molecular structure %READC-ERR: atom 24 ILE 3HG1 not found in molecular structure %READC-ERR: atom 24 ILE QG1 not found in molecular structure %READC-ERR: atom 24 ILE QD1 not found in molecular structure %READC-ERR: atom 24 ILE 1HD1 not found in molecular structure %READC-ERR: atom 24 ILE 2HD1 not found in molecular structure %READC-ERR: atom 24 ILE 3HD1 not found in molecular structure %READC-ERR: atom 25 PRO 2HB not found in molecular structure %READC-ERR: atom 25 PRO 3HB not found in molecular structure %READC-ERR: atom 25 PRO QB not found in molecular structure %READC-ERR: atom 25 PRO 2HG not found in molecular structure %READC-ERR: atom 25 PRO 3HG not found in molecular structure %READC-ERR: atom 25 PRO QG not found in molecular structure %READC-ERR: atom 25 PRO 2HD not found in molecular structure %READC-ERR: atom 25 PRO 3HD not found in molecular structure %READC-ERR: atom 25 PRO QD not found in molecular structure %READC-ERR: atom 26 LEU 2HB not found in molecular structure %READC-ERR: atom 26 LEU 3HB not found in molecular structure %READC-ERR: atom 26 LEU QB not found in molecular structure %READC-ERR: atom 26 LEU QD1 not found in molecular structure %READC-ERR: atom 26 LEU QD2 not found in molecular structure %READC-ERR: atom 26 LEU 1HD1 not found in molecular structure %READC-ERR: atom 26 LEU 2HD1 not found in molecular structure %READC-ERR: atom 26 LEU 3HD1 not found in molecular structure %READC-ERR: atom 26 LEU 1HD2 not found in molecular structure %READC-ERR: atom 26 LEU 2HD2 not found in molecular structure %READC-ERR: atom 26 LEU 3HD2 not found in molecular structure %READC-ERR: atom 26 LEU QQD not found in molecular structure %READC-ERR: atom 27 GLY 1HA not found in molecular structure %READC-ERR: atom 27 GLY 2HA not found in molecular structure %READC-ERR: atom 27 GLY QA not found in molecular structure %READC-ERR: atom 28 PHE 2HB not found in molecular structure %READC-ERR: atom 28 PHE 3HB not found in molecular structure %READC-ERR: atom 28 PHE QB not found in molecular structure %READC-ERR: atom 28 PHE QD not found in molecular structure %READC-ERR: atom 28 PHE QE not found in molecular structure %READC-ERR: atom 28 PHE QR not found in molecular structure %READC-ERR: atom 29 ASN 2HB not found in molecular structure %READC-ERR: atom 29 ASN 3HB not found in molecular structure %READC-ERR: atom 29 ASN QB not found in molecular structure %READC-ERR: atom 29 ASN 1HD2 not found in molecular structure %READC-ERR: atom 29 ASN 2HD2 not found in molecular structure %READC-ERR: atom 29 ASN QD2 not found in molecular structure %READC-ERR: atom 30 GLU 2HB not found in molecular structure %READC-ERR: atom 30 GLU 3HB not found in molecular structure %READC-ERR: atom 30 GLU QB not found in molecular structure %READC-ERR: atom 30 GLU 2HG not found in molecular structure %READC-ERR: atom 30 GLU 3HG not found in molecular structure %READC-ERR: atom 30 GLU QG not found in molecular structure %READC-ERR: atom 31 TYR 2HB not found in molecular structure %READC-ERR: atom 31 TYR 3HB not found in molecular structure %READC-ERR: atom 31 TYR QB not found in molecular structure %READC-ERR: atom 31 TYR QD not found in molecular structure %READC-ERR: atom 31 TYR QE not found in molecular structure %READC-ERR: atom 31 TYR QR not found in molecular structure %READC-ERR: atom 32 PHE 2HB not found in molecular structure %READC-ERR: atom 32 PHE 3HB not found in molecular structure %READC-ERR: atom 32 PHE QB not found in molecular structure %READC-ERR: atom 32 PHE QD not found in molecular structure %READC-ERR: atom 32 PHE QE not found in molecular structure %READC-ERR: atom 32 PHE QR not found in molecular structure %READC-ERR: atom 33 PRO 2HB not found in molecular structure %READC-ERR: atom 33 PRO 3HB not found in molecular structure %READC-ERR: atom 33 PRO QB not found in molecular structure %READC-ERR: atom 33 PRO 2HG not found in molecular structure %READC-ERR: atom 33 PRO 3HG not found in molecular structure %READC-ERR: atom 33 PRO QG not found in molecular structure %READC-ERR: atom 33 PRO 2HD not found in molecular structure %READC-ERR: atom 33 PRO 3HD not found in molecular structure %READC-ERR: atom 33 PRO QD not found in molecular structure %READC-ERR: atom 34 ALA QB not found in molecular structure %READC-ERR: atom 34 ALA 1HB not found in molecular structure %READC-ERR: atom 34 ALA 2HB not found in molecular structure %READC-ERR: atom 34 ALA 3HB not found in molecular structure %READC-ERR: atom 35 PRO 2HB not found in molecular structure %READC-ERR: atom 35 PRO 3HB not found in molecular structure %READC-ERR: atom 35 PRO QB not found in molecular structure %READC-ERR: atom 35 PRO 2HG not found in molecular structure %READC-ERR: atom 35 PRO 3HG not found in molecular structure %READC-ERR: atom 35 PRO QG not found in molecular structure %READC-ERR: atom 35 PRO 2HD not found in molecular structure %READC-ERR: atom 35 PRO 3HD not found in molecular structure %READC-ERR: atom 35 PRO QD not found in molecular structure %READC-ERR: atom 36 PHE 2HB not found in molecular structure %READC-ERR: atom 36 PHE 3HB not found in molecular structure %READC-ERR: atom 36 PHE QB not found in molecular structure %READC-ERR: atom 36 PHE QD not found in molecular structure %READC-ERR: atom 36 PHE QE not found in molecular structure %READC-ERR: atom 36 PHE QR not found in molecular structure %READC-ERR: atom 37 PRO 2HB not found in molecular structure %READC-ERR: atom 37 PRO 3HB not found in molecular structure %READC-ERR: atom 37 PRO QB not found in molecular structure %READC-ERR: atom 37 PRO 2HG not found in molecular structure %READC-ERR: atom 37 PRO 3HG not found in molecular structure %READC-ERR: atom 37 PRO QG not found in molecular structure %READC-ERR: atom 37 PRO 2HD not found in molecular structure %READC-ERR: atom 37 PRO 3HD not found in molecular structure %READC-ERR: atom 37 PRO QD not found in molecular structure %READC-ERR: atom 38 ILE QG2 not found in molecular structure %READC-ERR: atom 38 ILE 1HG2 not found in molecular structure %READC-ERR: atom 38 ILE 2HG2 not found in molecular structure %READC-ERR: atom 38 ILE 3HG2 not found in molecular structure %READC-ERR: atom 38 ILE 2HG1 not found in molecular structure %READC-ERR: atom 38 ILE 3HG1 not found in molecular structure %READC-ERR: atom 38 ILE QG1 not found in molecular structure %READC-ERR: atom 38 ILE QD1 not found in molecular structure %READC-ERR: atom 38 ILE 1HD1 not found in molecular structure %READC-ERR: atom 38 ILE 2HD1 not found in molecular structure %READC-ERR: atom 38 ILE 3HD1 not found in molecular structure %READC-ERR: atom 39 THR QG2 not found in molecular structure %READC-ERR: atom 39 THR 1HG2 not found in molecular structure %READC-ERR: atom 39 THR 2HG2 not found in molecular structure %READC-ERR: atom 39 THR 3HG2 not found in molecular structure %READC-ERR: atom 40 VAL QG1 not found in molecular structure %READC-ERR: atom 40 VAL QG2 not found in molecular structure %READC-ERR: atom 40 VAL 1HG1 not found in molecular structure %READC-ERR: atom 40 VAL 2HG1 not found in molecular structure %READC-ERR: atom 40 VAL 3HG1 not found in molecular structure %READC-ERR: atom 40 VAL 1HG2 not found in molecular structure %READC-ERR: atom 40 VAL 2HG2 not found in molecular structure %READC-ERR: atom 40 VAL 3HG2 not found in molecular structure %READC-ERR: atom 40 VAL QQG not found in molecular structure %READC-ERR: atom 41 ASP 2HB not found in molecular structure %READC-ERR: atom 41 ASP 3HB not found in molecular structure %READC-ERR: atom 41 ASP QB not found in molecular structure %READC-ERR: atom 42 LEU 2HB not found in molecular structure %READC-ERR: atom 42 LEU 3HB not found in molecular structure %READC-ERR: atom 42 LEU QB not found in molecular structure %READC-ERR: atom 42 LEU QD1 not found in molecular structure %READC-ERR: atom 42 LEU QD2 not found in molecular structure %READC-ERR: atom 42 LEU 1HD1 not found in molecular structure %READC-ERR: atom 42 LEU 2HD1 not found in molecular structure %READC-ERR: atom 42 LEU 3HD1 not found in molecular structure %READC-ERR: atom 42 LEU 1HD2 not found in molecular structure %READC-ERR: atom 42 LEU 2HD2 not found in molecular structure %READC-ERR: atom 42 LEU 3HD2 not found in molecular structure %READC-ERR: atom 42 LEU QQD not found in molecular structure %READC-ERR: atom 43 LEU 2HB not found in molecular structure %READC-ERR: atom 43 LEU 3HB not found in molecular structure %READC-ERR: atom 43 LEU QB not found in molecular structure %READC-ERR: atom 43 LEU QD1 not found in molecular structure %READC-ERR: atom 43 LEU QD2 not found in molecular structure %READC-ERR: atom 43 LEU 1HD1 not found in molecular structure %READC-ERR: atom 43 LEU 2HD1 not found in molecular structure %READC-ERR: atom 43 LEU 3HD1 not found in molecular structure %READC-ERR: atom 43 LEU 1HD2 not found in molecular structure %READC-ERR: atom 43 LEU 2HD2 not found in molecular structure %READC-ERR: atom 43 LEU 3HD2 not found in molecular structure %READC-ERR: atom 43 LEU QQD not found in molecular structure %READC-ERR: atom 44 ASP 2HB not found in molecular structure %READC-ERR: atom 44 ASP 3HB not found in molecular structure %READC-ERR: atom 44 ASP QB not found in molecular structure %READC-ERR: atom 45 TYR 2HB not found in molecular structure %READC-ERR: atom 45 TYR 3HB not found in molecular structure %READC-ERR: atom 45 TYR QB not found in molecular structure %READC-ERR: atom 45 TYR QD not found in molecular structure %READC-ERR: atom 45 TYR QE not found in molecular structure %READC-ERR: atom 45 TYR QR not found in molecular structure %READC-ERR: atom 46 SER 2HB not found in molecular structure %READC-ERR: atom 46 SER 3HB not found in molecular structure %READC-ERR: atom 46 SER QB not found in molecular structure %READC-ERR: atom 47 GLY 1HA not found in molecular structure %READC-ERR: atom 47 GLY 2HA not found in molecular structure %READC-ERR: atom 47 GLY QA not found in molecular structure %READC-ERR: atom 48 ARG 2HB not found in molecular structure %READC-ERR: atom 48 ARG 3HB not found in molecular structure %READC-ERR: atom 48 ARG QB not found in molecular structure %READC-ERR: atom 48 ARG 2HG not found in molecular structure %READC-ERR: atom 48 ARG 3HG not found in molecular structure %READC-ERR: atom 48 ARG QG not found in molecular structure %READC-ERR: atom 48 ARG 2HD not found in molecular structure %READC-ERR: atom 48 ARG 3HD not found in molecular structure %READC-ERR: atom 48 ARG QD not found in molecular structure %READC-ERR: atom 48 ARG 1HH1 not found in molecular structure %READC-ERR: atom 48 ARG 2HH1 not found in molecular structure %READC-ERR: atom 48 ARG QH1 not found in molecular structure %READC-ERR: atom 48 ARG 1HH2 not found in molecular structure %READC-ERR: atom 48 ARG 2HH2 not found in molecular structure %READC-ERR: atom 48 ARG QH2 not found in molecular structure %READC-ERR: atom 49 SER 2HB not found in molecular structure %READC-ERR: atom 49 SER 3HB not found in molecular structure %READC-ERR: atom 49 SER QB not found in molecular structure %READC-ERR: atom 50 TRP 2HB not found in molecular structure %READC-ERR: atom 50 TRP 3HB not found in molecular structure %READC-ERR: atom 50 TRP QB not found in molecular structure %READC-ERR: atom 51 THR QG2 not found in molecular structure %READC-ERR: atom 51 THR 1HG2 not found in molecular structure %READC-ERR: atom 51 THR 2HG2 not found in molecular structure %READC-ERR: atom 51 THR 3HG2 not found in molecular structure %READC-ERR: atom 52 VAL QG1 not found in molecular structure %READC-ERR: atom 52 VAL QG2 not found in molecular structure %READC-ERR: atom 52 VAL 1HG1 not found in molecular structure %READC-ERR: atom 52 VAL 2HG1 not found in molecular structure %READC-ERR: atom 52 VAL 3HG1 not found in molecular structure %READC-ERR: atom 52 VAL 1HG2 not found in molecular structure %READC-ERR: atom 52 VAL 2HG2 not found in molecular structure %READC-ERR: atom 52 VAL 3HG2 not found in molecular structure %READC-ERR: atom 52 VAL QQG not found in molecular structure %READC-ERR: atom 53 ARG 2HB not found in molecular structure %READC-ERR: atom 53 ARG 3HB not found in molecular structure %READC-ERR: atom 53 ARG QB not found in molecular structure %READC-ERR: atom 53 ARG 2HG not found in molecular structure %READC-ERR: atom 53 ARG 3HG not found in molecular structure %READC-ERR: atom 53 ARG QG not found in molecular structure %READC-ERR: atom 53 ARG 2HD not found in molecular structure %READC-ERR: atom 53 ARG 3HD not found in molecular structure %READC-ERR: atom 53 ARG QD not found in molecular structure %READC-ERR: atom 53 ARG 1HH1 not found in molecular structure %READC-ERR: atom 53 ARG 2HH1 not found in molecular structure %READC-ERR: atom 53 ARG QH1 not found in molecular structure %READC-ERR: atom 53 ARG 1HH2 not found in molecular structure %READC-ERR: atom 53 ARG 2HH2 not found in molecular structure %READC-ERR: atom 53 ARG QH2 not found in molecular structure %READC-ERR: atom 54 MET 2HB not found in molecular structure %READC-ERR: atom 54 MET 3HB not found in molecular structure %READC-ERR: atom 54 MET QB not found in molecular structure %READC-ERR: atom 54 MET 2HG not found in molecular structure %READC-ERR: atom 54 MET 3HG not found in molecular structure %READC-ERR: atom 54 MET QG not found in molecular structure %READC-ERR: atom 54 MET QE not found in molecular structure %READC-ERR: atom 54 MET 1HE not found in molecular structure %READC-ERR: atom 54 MET 2HE not found in molecular structure %READC-ERR: atom 54 MET 3HE not found in molecular structure %READC-ERR: atom 55 LYS 2HB not found in molecular structure %READC-ERR: atom 55 LYS 3HB not found in molecular structure %READC-ERR: atom 55 LYS QB not found in molecular structure %READC-ERR: atom 55 LYS 2HG not found in molecular structure %READC-ERR: atom 55 LYS 3HG not found in molecular structure %READC-ERR: atom 55 LYS QG not found in molecular structure %READC-ERR: atom 55 LYS 2HD not found in molecular structure %READC-ERR: atom 55 LYS 3HD not found in molecular structure %READC-ERR: atom 55 LYS QD not found in molecular structure %READC-ERR: atom 55 LYS 2HE not found in molecular structure %READC-ERR: atom 55 LYS 3HE not found in molecular structure %READC-ERR: atom 55 LYS QE not found in molecular structure %READC-ERR: atom 55 LYS 1HZ not found in molecular structure %READC-ERR: atom 55 LYS 2HZ not found in molecular structure %READC-ERR: atom 55 LYS 3HZ not found in molecular structure %READC-ERR: atom 55 LYS QZ not found in molecular structure %READC-ERR: atom 56 LYS 2HB not found in molecular structure %READC-ERR: atom 56 LYS 3HB not found in molecular structure %READC-ERR: atom 56 LYS QB not found in molecular structure %READC-ERR: atom 56 LYS 2HG not found in molecular structure %READC-ERR: atom 56 LYS 3HG not found in molecular structure %READC-ERR: atom 56 LYS QG not found in molecular structure %READC-ERR: atom 56 LYS 2HD not found in molecular structure %READC-ERR: atom 56 LYS 3HD not found in molecular structure %READC-ERR: atom 56 LYS QD not found in molecular structure %READC-ERR: atom 56 LYS 2HE not found in molecular structure %READC-ERR: atom 56 LYS 3HE not found in molecular structure %READC-ERR: atom 56 LYS QE not found in molecular structure %READC-ERR: atom 56 LYS 1HZ not found in molecular structure %READC-ERR: atom 56 LYS 2HZ not found in molecular structure %READC-ERR: atom 56 LYS 3HZ not found in molecular structure %READC-ERR: atom 56 LYS QZ not found in molecular structure %READC-ERR: atom 57 ARG 2HB not found in molecular structure %READC-ERR: atom 57 ARG 3HB not found in molecular structure %READC-ERR: atom 57 ARG QB not found in molecular structure %READC-ERR: atom 57 ARG 2HG not found in molecular structure %READC-ERR: atom 57 ARG 3HG not found in molecular structure %READC-ERR: atom 57 ARG QG not found in molecular structure %READC-ERR: atom 57 ARG 2HD not found in molecular structure %READC-ERR: atom 57 ARG 3HD not found in molecular structure %READC-ERR: atom 57 ARG QD not found in molecular structure %READC-ERR: atom 57 ARG 1HH1 not found in molecular structure %READC-ERR: atom 57 ARG 2HH1 not found in molecular structure %READC-ERR: atom 57 ARG QH1 not found in molecular structure %READC-ERR: atom 57 ARG 1HH2 not found in molecular structure %READC-ERR: atom 57 ARG 2HH2 not found in molecular structure %READC-ERR: atom 57 ARG QH2 not found in molecular structure %READC-ERR: atom 58 GLY 1HA not found in molecular structure %READC-ERR: atom 58 GLY 2HA not found in molecular structure %READC-ERR: atom 58 GLY QA not found in molecular structure %READC-ERR: atom 59 GLU 2HB not found in molecular structure %READC-ERR: atom 59 GLU 3HB not found in molecular structure %READC-ERR: atom 59 GLU QB not found in molecular structure %READC-ERR: atom 59 GLU 2HG not found in molecular structure %READC-ERR: atom 59 GLU 3HG not found in molecular structure %READC-ERR: atom 59 GLU QG not found in molecular structure %READC-ERR: atom 60 LYS 2HB not found in molecular structure %READC-ERR: atom 60 LYS 3HB not found in molecular structure %READC-ERR: atom 60 LYS QB not found in molecular structure %READC-ERR: atom 60 LYS 2HG not found in molecular structure %READC-ERR: atom 60 LYS 3HG not found in molecular structure %READC-ERR: atom 60 LYS QG not found in molecular structure %READC-ERR: atom 60 LYS 2HD not found in molecular structure %READC-ERR: atom 60 LYS 3HD not found in molecular structure %READC-ERR: atom 60 LYS QD not found in molecular structure %READC-ERR: atom 60 LYS 2HE not found in molecular structure %READC-ERR: atom 60 LYS 3HE not found in molecular structure %READC-ERR: atom 60 LYS QE not found in molecular structure %READC-ERR: atom 60 LYS 1HZ not found in molecular structure %READC-ERR: atom 60 LYS 2HZ not found in molecular structure %READC-ERR: atom 60 LYS 3HZ not found in molecular structure %READC-ERR: atom 60 LYS QZ not found in molecular structure %READC-ERR: atom 61 VAL QG1 not found in molecular structure %READC-ERR: atom 61 VAL QG2 not found in molecular structure %READC-ERR: atom 61 VAL 1HG1 not found in molecular structure %READC-ERR: atom 61 VAL 2HG1 not found in molecular structure %READC-ERR: atom 61 VAL 3HG1 not found in molecular structure %READC-ERR: atom 61 VAL 1HG2 not found in molecular structure %READC-ERR: atom 61 VAL 2HG2 not found in molecular structure %READC-ERR: atom 61 VAL 3HG2 not found in molecular structure %READC-ERR: atom 61 VAL QQG not found in molecular structure %READC-ERR: atom 62 PHE 2HB not found in molecular structure %READC-ERR: atom 62 PHE 3HB not found in molecular structure %READC-ERR: atom 62 PHE QB not found in molecular structure %READC-ERR: atom 62 PHE QD not found in molecular structure %READC-ERR: atom 62 PHE QE not found in molecular structure %READC-ERR: atom 62 PHE QR not found in molecular structure %READC-ERR: atom 63 LEU 2HB not found in molecular structure %READC-ERR: atom 63 LEU 3HB not found in molecular structure %READC-ERR: atom 63 LEU QB not found in molecular structure %READC-ERR: atom 63 LEU QD1 not found in molecular structure %READC-ERR: atom 63 LEU QD2 not found in molecular structure %READC-ERR: atom 63 LEU 1HD1 not found in molecular structure %READC-ERR: atom 63 LEU 2HD1 not found in molecular structure %READC-ERR: atom 63 LEU 3HD1 not found in molecular structure %READC-ERR: atom 63 LEU 1HD2 not found in molecular structure %READC-ERR: atom 63 LEU 2HD2 not found in molecular structure %READC-ERR: atom 63 LEU 3HD2 not found in molecular structure %READC-ERR: atom 63 LEU QQD not found in molecular structure %READC-ERR: atom 64 THR QG2 not found in molecular structure %READC-ERR: atom 64 THR 1HG2 not found in molecular structure %READC-ERR: atom 64 THR 2HG2 not found in molecular structure %READC-ERR: atom 64 THR 3HG2 not found in molecular structure %READC-ERR: atom 65 VAL QG1 not found in molecular structure %READC-ERR: atom 65 VAL QG2 not found in molecular structure %READC-ERR: atom 65 VAL 1HG1 not found in molecular structure %READC-ERR: atom 65 VAL 2HG1 not found in molecular structure %READC-ERR: atom 65 VAL 3HG1 not found in molecular structure %READC-ERR: atom 65 VAL 1HG2 not found in molecular structure %READC-ERR: atom 65 VAL 2HG2 not found in molecular structure %READC-ERR: atom 65 VAL 3HG2 not found in molecular structure %READC-ERR: atom 65 VAL QQG not found in molecular structure %READC-ERR: atom 66 GLY 1HA not found in molecular structure %READC-ERR: atom 66 GLY 2HA not found in molecular structure %READC-ERR: atom 66 GLY QA not found in molecular structure %READC-ERR: atom 67 TRP 2HB not found in molecular structure %READC-ERR: atom 67 TRP 3HB not found in molecular structure %READC-ERR: atom 67 TRP QB not found in molecular structure %READC-ERR: atom 68 GLU 2HB not found in molecular structure %READC-ERR: atom 68 GLU 3HB not found in molecular structure %READC-ERR: atom 68 GLU QB not found in molecular structure %READC-ERR: atom 68 GLU 2HG not found in molecular structure %READC-ERR: atom 68 GLU 3HG not found in molecular structure %READC-ERR: atom 68 GLU QG not found in molecular structure %READC-ERR: atom 69 ASN 2HB not found in molecular structure %READC-ERR: atom 69 ASN 3HB not found in molecular structure %READC-ERR: atom 69 ASN QB not found in molecular structure %READC-ERR: atom 69 ASN 1HD2 not found in molecular structure %READC-ERR: atom 69 ASN 2HD2 not found in molecular structure %READC-ERR: atom 69 ASN QD2 not found in molecular structure %READC-ERR: atom 70 PHE 2HB not found in molecular structure %READC-ERR: atom 70 PHE 3HB not found in molecular structure %READC-ERR: atom 70 PHE QB not found in molecular structure %READC-ERR: atom 70 PHE QD not found in molecular structure %READC-ERR: atom 70 PHE QE not found in molecular structure %READC-ERR: atom 70 PHE QR not found in molecular structure %READC-ERR: atom 71 VAL QG1 not found in molecular structure %READC-ERR: atom 71 VAL QG2 not found in molecular structure %READC-ERR: atom 71 VAL 1HG1 not found in molecular structure %READC-ERR: atom 71 VAL 2HG1 not found in molecular structure %READC-ERR: atom 71 VAL 3HG1 not found in molecular structure %READC-ERR: atom 71 VAL 1HG2 not found in molecular structure %READC-ERR: atom 71 VAL 2HG2 not found in molecular structure %READC-ERR: atom 71 VAL 3HG2 not found in molecular structure %READC-ERR: atom 71 VAL QQG not found in molecular structure %READC-ERR: atom 72 LYS 2HB not found in molecular structure %READC-ERR: atom 72 LYS 3HB not found in molecular structure %READC-ERR: atom 72 LYS QB not found in molecular structure %READC-ERR: atom 72 LYS 2HG not found in molecular structure %READC-ERR: atom 72 LYS 3HG not found in molecular structure %READC-ERR: atom 72 LYS QG not found in molecular structure %READC-ERR: atom 72 LYS 2HD not found in molecular structure %READC-ERR: atom 72 LYS 3HD not found in molecular structure %READC-ERR: atom 72 LYS QD not found in molecular structure %READC-ERR: atom 72 LYS 2HE not found in molecular structure %READC-ERR: atom 72 LYS 3HE not found in molecular structure %READC-ERR: atom 72 LYS QE not found in molecular structure %READC-ERR: atom 72 LYS 1HZ not found in molecular structure %READC-ERR: atom 72 LYS 2HZ not found in molecular structure %READC-ERR: atom 72 LYS 3HZ not found in molecular structure %READC-ERR: atom 72 LYS QZ not found in molecular structure %READC-ERR: atom 73 ASP 2HB not found in molecular structure %READC-ERR: atom 73 ASP 3HB not found in molecular structure %READC-ERR: atom 73 ASP QB not found in molecular structure %READC-ERR: atom 74 ASN 2HB not found in molecular structure %READC-ERR: atom 74 ASN 3HB not found in molecular structure %READC-ERR: atom 74 ASN QB not found in molecular structure %READC-ERR: atom 74 ASN 1HD2 not found in molecular structure %READC-ERR: atom 74 ASN 2HD2 not found in molecular structure %READC-ERR: atom 74 ASN QD2 not found in molecular structure %READC-ERR: atom 75 ASN 2HB not found in molecular structure %READC-ERR: atom 75 ASN 3HB not found in molecular structure %READC-ERR: atom 75 ASN QB not found in molecular structure %READC-ERR: atom 75 ASN 1HD2 not found in molecular structure %READC-ERR: atom 75 ASN 2HD2 not found in molecular structure %READC-ERR: atom 75 ASN QD2 not found in molecular structure %READC-ERR: atom 76 LEU 2HB not found in molecular structure %READC-ERR: atom 76 LEU 3HB not found in molecular structure %READC-ERR: atom 76 LEU QB not found in molecular structure %READC-ERR: atom 76 LEU QD1 not found in molecular structure %READC-ERR: atom 76 LEU QD2 not found in molecular structure %READC-ERR: atom 76 LEU 1HD1 not found in molecular structure %READC-ERR: atom 76 LEU 2HD1 not found in molecular structure %READC-ERR: atom 76 LEU 3HD1 not found in molecular structure %READC-ERR: atom 76 LEU 1HD2 not found in molecular structure %READC-ERR: atom 76 LEU 2HD2 not found in molecular structure %READC-ERR: atom 76 LEU 3HD2 not found in molecular structure %READC-ERR: atom 76 LEU QQD not found in molecular structure %READC-ERR: atom 77 GLU 2HB not found in molecular structure %READC-ERR: atom 77 GLU 3HB not found in molecular structure %READC-ERR: atom 77 GLU QB not found in molecular structure %READC-ERR: atom 77 GLU 2HG not found in molecular structure %READC-ERR: atom 77 GLU 3HG not found in molecular structure %READC-ERR: atom 77 GLU QG not found in molecular structure %READC-ERR: atom 78 ASP 2HB not found in molecular structure %READC-ERR: atom 78 ASP 3HB not found in molecular structure %READC-ERR: atom 78 ASP QB not found in molecular structure %READC-ERR: atom 79 GLY 1HA not found in molecular structure %READC-ERR: atom 79 GLY 2HA not found in molecular structure %READC-ERR: atom 79 GLY QA not found in molecular structure %READC-ERR: atom 80 LYS 2HB not found in molecular structure %READC-ERR: atom 80 LYS 3HB not found in molecular structure %READC-ERR: atom 80 LYS QB not found in molecular structure %READC-ERR: atom 80 LYS 2HG not found in molecular structure %READC-ERR: atom 80 LYS 3HG not found in molecular structure %READC-ERR: atom 80 LYS QG not found in molecular structure %READC-ERR: atom 80 LYS 2HD not found in molecular structure %READC-ERR: atom 80 LYS 3HD not found in molecular structure %READC-ERR: atom 80 LYS QD not found in molecular structure %READC-ERR: atom 80 LYS 2HE not found in molecular structure %READC-ERR: atom 80 LYS 3HE not found in molecular structure %READC-ERR: atom 80 LYS QE not found in molecular structure %READC-ERR: atom 80 LYS 1HZ not found in molecular structure %READC-ERR: atom 80 LYS 2HZ not found in molecular structure %READC-ERR: atom 80 LYS 3HZ not found in molecular structure %READC-ERR: atom 80 LYS QZ not found in molecular structure %READC-ERR: atom 81 TYR 2HB not found in molecular structure %READC-ERR: atom 81 TYR 3HB not found in molecular structure %READC-ERR: atom 81 TYR QB not found in molecular structure %READC-ERR: atom 81 TYR QD not found in molecular structure %READC-ERR: atom 81 TYR QE not found in molecular structure %READC-ERR: atom 81 TYR QR not found in molecular structure %READC-ERR: atom 82 LEU 2HB not found in molecular structure %READC-ERR: atom 82 LEU 3HB not found in molecular structure %READC-ERR: atom 82 LEU QB not found in molecular structure %READC-ERR: atom 82 LEU QD1 not found in molecular structure %READC-ERR: atom 82 LEU QD2 not found in molecular structure %READC-ERR: atom 82 LEU 1HD1 not found in molecular structure %READC-ERR: atom 82 LEU 2HD1 not found in molecular structure %READC-ERR: atom 82 LEU 3HD1 not found in molecular structure %READC-ERR: atom 82 LEU 1HD2 not found in molecular structure %READC-ERR: atom 82 LEU 2HD2 not found in molecular structure %READC-ERR: atom 82 LEU 3HD2 not found in molecular structure %READC-ERR: atom 82 LEU QQD not found in molecular structure %READC-ERR: atom 83 GLN 2HB not found in molecular structure %READC-ERR: atom 83 GLN 3HB not found in molecular structure %READC-ERR: atom 83 GLN QB not found in molecular structure %READC-ERR: atom 83 GLN 2HG not found in molecular structure %READC-ERR: atom 83 GLN 3HG not found in molecular structure %READC-ERR: atom 83 GLN QG not found in molecular structure %READC-ERR: atom 83 GLN 1HE2 not found in molecular structure %READC-ERR: atom 83 GLN 2HE2 not found in molecular structure %READC-ERR: atom 83 GLN QE2 not found in molecular structure %READC-ERR: atom 84 PHE 2HB not found in molecular structure %READC-ERR: atom 84 PHE 3HB not found in molecular structure %READC-ERR: atom 84 PHE QB not found in molecular structure %READC-ERR: atom 84 PHE QD not found in molecular structure %READC-ERR: atom 84 PHE QE not found in molecular structure %READC-ERR: atom 84 PHE QR not found in molecular structure %READC-ERR: atom 85 ILE QG2 not found in molecular structure %READC-ERR: atom 85 ILE 1HG2 not found in molecular structure %READC-ERR: atom 85 ILE 2HG2 not found in molecular structure %READC-ERR: atom 85 ILE 3HG2 not found in molecular structure %READC-ERR: atom 85 ILE 2HG1 not found in molecular structure %READC-ERR: atom 85 ILE 3HG1 not found in molecular structure %READC-ERR: atom 85 ILE QG1 not found in molecular structure %READC-ERR: atom 85 ILE QD1 not found in molecular structure %READC-ERR: atom 85 ILE 1HD1 not found in molecular structure %READC-ERR: atom 85 ILE 2HD1 not found in molecular structure %READC-ERR: atom 85 ILE 3HD1 not found in molecular structure %READC-ERR: atom 86 TYR 2HB not found in molecular structure %READC-ERR: atom 86 TYR 3HB not found in molecular structure %READC-ERR: atom 86 TYR QB not found in molecular structure %READC-ERR: atom 86 TYR QD not found in molecular structure %READC-ERR: atom 86 TYR QE not found in molecular structure %READC-ERR: atom 86 TYR QR not found in molecular structure %READC-ERR: atom 87 ASP 2HB not found in molecular structure %READC-ERR: atom 87 ASP 3HB not found in molecular structure %READC-ERR: atom 87 ASP QB not found in molecular structure %READC-ERR: atom 88 ARG 2HB not found in molecular structure %READC-ERR: atom 88 ARG 3HB not found in molecular structure %READC-ERR: atom 88 ARG QB not found in molecular structure %READC-ERR: atom 88 ARG 2HG not found in molecular structure %READC-ERR: atom 88 ARG 3HG not found in molecular structure %READC-ERR: atom 88 ARG QG not found in molecular structure %READC-ERR: atom 88 ARG 2HD not found in molecular structure %READC-ERR: atom 88 ARG 3HD not found in molecular structure %READC-ERR: atom 88 ARG QD not found in molecular structure %READC-ERR: atom 88 ARG 1HH1 not found in molecular structure %READC-ERR: atom 88 ARG 2HH1 not found in molecular structure %READC-ERR: atom 88 ARG QH1 not found in molecular structure %READC-ERR: atom 88 ARG 1HH2 not found in molecular structure %READC-ERR: atom 88 ARG 2HH2 not found in molecular structure %READC-ERR: atom 88 ARG QH2 not found in molecular structure %READC-ERR: atom 89 ASP 2HB not found in molecular structure %READC-ERR: atom 89 ASP 3HB not found in molecular structure %READC-ERR: atom 89 ASP QB not found in molecular structure %READC-ERR: atom 90 ARG 2HB not found in molecular structure %READC-ERR: atom 90 ARG 3HB not found in molecular structure %READC-ERR: atom 90 ARG QB not found in molecular structure %READC-ERR: atom 90 ARG 2HG not found in molecular structure %READC-ERR: atom 90 ARG 3HG not found in molecular structure %READC-ERR: atom 90 ARG QG not found in molecular structure %READC-ERR: atom 90 ARG 2HD not found in molecular structure %READC-ERR: atom 90 ARG 3HD not found in molecular structure %READC-ERR: atom 90 ARG QD not found in molecular structure %READC-ERR: atom 90 ARG 1HH1 not found in molecular structure %READC-ERR: atom 90 ARG 2HH1 not found in molecular structure %READC-ERR: atom 90 ARG QH1 not found in molecular structure %READC-ERR: atom 90 ARG 1HH2 not found in molecular structure %READC-ERR: atom 90 ARG 2HH2 not found in molecular structure %READC-ERR: atom 90 ARG QH2 not found in molecular structure %READC-ERR: atom 91 THR QG2 not found in molecular structure %READC-ERR: atom 91 THR 1HG2 not found in molecular structure %READC-ERR: atom 91 THR 2HG2 not found in molecular structure %READC-ERR: atom 91 THR 3HG2 not found in molecular structure %READC-ERR: atom 92 PHE 2HB not found in molecular structure %READC-ERR: atom 92 PHE 3HB not found in molecular structure %READC-ERR: atom 92 PHE QB not found in molecular structure %READC-ERR: atom 92 PHE QD not found in molecular structure %READC-ERR: atom 92 PHE QE not found in molecular structure %READC-ERR: atom 92 PHE QR not found in molecular structure %READC-ERR: atom 93 TYR 2HB not found in molecular structure %READC-ERR: atom 93 TYR 3HB not found in molecular structure %READC-ERR: atom 93 TYR QB not found in molecular structure %READC-ERR: atom 93 TYR QD not found in molecular structure %READC-ERR: atom 93 TYR QE not found in molecular structure %READC-ERR: atom 93 TYR QR not found in molecular structure %READC-ERR: atom 94 VAL QG1 not found in molecular structure %READC-ERR: atom 94 VAL QG2 not found in molecular structure %READC-ERR: atom 94 VAL 1HG1 not found in molecular structure %READC-ERR: atom 94 VAL 2HG1 not found in molecular structure %READC-ERR: atom 94 VAL 3HG1 not found in molecular structure %READC-ERR: atom 94 VAL 1HG2 not found in molecular structure %READC-ERR: atom 94 VAL 2HG2 not found in molecular structure %READC-ERR: atom 94 VAL 3HG2 not found in molecular structure %READC-ERR: atom 94 VAL QQG not found in molecular structure %READC-ERR: atom 95 ILE QG2 not found in molecular structure %READC-ERR: atom 95 ILE 1HG2 not found in molecular structure %READC-ERR: atom 95 ILE 2HG2 not found in molecular structure %READC-ERR: atom 95 ILE 3HG2 not found in molecular structure %READC-ERR: atom 95 ILE 2HG1 not found in molecular structure %READC-ERR: atom 95 ILE 3HG1 not found in molecular structure %READC-ERR: atom 95 ILE QG1 not found in molecular structure %READC-ERR: atom 95 ILE QD1 not found in molecular structure %READC-ERR: atom 95 ILE 1HD1 not found in molecular structure %READC-ERR: atom 95 ILE 2HD1 not found in molecular structure %READC-ERR: atom 95 ILE 3HD1 not found in molecular structure %READC-ERR: atom 96 ILE QG2 not found in molecular structure %READC-ERR: atom 96 ILE 1HG2 not found in molecular structure %READC-ERR: atom 96 ILE 2HG2 not found in molecular structure %READC-ERR: atom 96 ILE 3HG2 not found in molecular structure %READC-ERR: atom 96 ILE 2HG1 not found in molecular structure %READC-ERR: atom 96 ILE 3HG1 not found in molecular structure %READC-ERR: atom 96 ILE QG1 not found in molecular structure %READC-ERR: atom 96 ILE QD1 not found in molecular structure %READC-ERR: atom 96 ILE 1HD1 not found in molecular structure %READC-ERR: atom 96 ILE 2HD1 not found in molecular structure %READC-ERR: atom 96 ILE 3HD1 not found in molecular structure %READC-ERR: atom 97 TYR 2HB not found in molecular structure %READC-ERR: atom 97 TYR 3HB not found in molecular structure %READC-ERR: atom 97 TYR QB not found in molecular structure %READC-ERR: atom 97 TYR QD not found in molecular structure %READC-ERR: atom 97 TYR QE not found in molecular structure %READC-ERR: atom 97 TYR QR not found in molecular structure %READC-ERR: atom 98 GLY 1HA not found in molecular structure %READC-ERR: atom 98 GLY 2HA not found in molecular structure %READC-ERR: atom 98 GLY QA not found in molecular structure %READC-ERR: atom 99 HIS 2HB not found in molecular structure %READC-ERR: atom 99 HIS 3HB not found in molecular structure %READC-ERR: atom 99 HIS QB not found in molecular structure %READC-ERR: atom 100 ASN 2HB not found in molecular structure %READC-ERR: atom 100 ASN 3HB not found in molecular structure %READC-ERR: atom 100 ASN QB not found in molecular structure %READC-ERR: atom 100 ASN 1HD2 not found in molecular structure %READC-ERR: atom 100 ASN 2HD2 not found in molecular structure %READC-ERR: atom 100 ASN QD2 not found in molecular structure %READC-ERR: atom 101 MET 2HB not found in molecular structure %READC-ERR: atom 101 MET 3HB not found in molecular structure %READC-ERR: atom 101 MET QB not found in molecular structure %READC-ERR: atom 101 MET 2HG not found in molecular structure %READC-ERR: atom 101 MET 3HG not found in molecular structure %READC-ERR: atom 101 MET QG not found in molecular structure %READC-ERR: atom 101 MET QE not found in molecular structure %READC-ERR: atom 101 MET 1HE not found in molecular structure %READC-ERR: atom 101 MET 2HE not found in molecular structure %READC-ERR: atom 101 MET 3HE not found in molecular structure %READC-ERR: atom 102 CYS 2HB not found in molecular structure %READC-ERR: atom 102 CYS 3HB not found in molecular structure %READC-ERR: atom 102 CYS QB not found in molecular structure %READC-ERR: atom 102 CYS O not found in molecular structure COOR>END CNSsolve>parameter @TOPPAR:parallhdg5.3.pro end PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> 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 SHOW: sum over selected elements = 2.000000 CNSsolve> CNSsolve> if ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1677 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 507 atoms have been selected out of 1677 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 830 atoms have been selected out of 1677 SHOW: sum over selected elements = 830.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 830.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 847 atoms have been selected out of 1677 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 830 atoms have been selected out of 1677 SHOW: sum over selected elements = 830.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 830.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 102 atoms have been selected out of 1677 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 1.268889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.26889 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 0.627333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.627333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -1.660111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.66011 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 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 $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 5.684000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.68400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -0.423143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.423143 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -1.835571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.83557 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 30.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 8.930600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.93060 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -0.467500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.467500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -4.019500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.01950 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 42.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 5.548909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.54891 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.117636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.117636 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -7.256182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.25618 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 56.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 8.723400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.72340 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 0.616400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.616400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -9.187400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.18740 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.289909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2899 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.580273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.580273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -12.096727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.0967 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 78.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 14.293100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.2931 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -1.827800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.82780 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -9.111600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.11160 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 94.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.966545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.9665 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.143364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.143364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -10.151000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.1510 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 111.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 22.097167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.0972 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -3.576500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.57650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -6.089722 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.08972 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 131.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.716600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.7166 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -1.830300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.83030 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -8.043900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.04390 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 148.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 27.091909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.0919 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -6.608818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.60882 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -8.407273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.40727 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 170.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 30.614250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.6143 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -6.398000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.39800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -7.429125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.42913 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 184.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 33.009000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.0090 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -9.864167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.86417 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -12.323389 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.3234 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 204.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 34.152000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.1520 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -11.688091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6881 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -8.503364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.50336 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 223.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 36.811444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.8114 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -13.517556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.5176 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -12.148556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.1486 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 234.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 37.653182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.6532 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -15.778545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.7785 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -8.037455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.03745 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 249.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 33.464000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.4640 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -16.959909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.9599 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -7.598545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.59855 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 271.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 32.067222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.0672 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -14.591444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.5914 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -11.833444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.8334 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 282.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 34.544556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.5446 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -17.922000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.9220 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -13.483556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.4836 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 293.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 31.905364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.9054 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -20.513091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.5131 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -13.003455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.0035 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 315.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 29.406222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.4062 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -18.869000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.8690 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -11.083333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.0833 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 326.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 27.398000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.3980 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -14.493364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4934 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -10.907455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.9075 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 345.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 28.941455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.9415 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -13.748000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.7480 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -7.044727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.04473 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 360.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 23.991182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.9912 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -12.727182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.7272 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -6.312182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.31218 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 379.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 24.205875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2059 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -10.037000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.0370 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -3.319250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.31925 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 393.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.696818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.6968 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -11.877273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8773 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.522091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.522091 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 412.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 20.918800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.9188 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -7.933600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.93360 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -0.834200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.834200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 419.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 19.845278 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.8453 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -8.534667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.53467 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -6.276500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.27650 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 439.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.623900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.6239 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -12.238200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2382 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -2.613800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.61380 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.816909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.8169 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -10.031182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.0312 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 1.467455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.46745 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 468.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 15.341789 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.3418 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -5.089000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.08900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -3.367789 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.36779 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 489.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 13.842056 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8421 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -9.765833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.76583 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -5.708500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.70850 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 509.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 11.430875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4309 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -12.855000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.8550 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -2.749750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.74975 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 523.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 11.333571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.3336 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -15.573000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.5730 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -5.680000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.68000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 533.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 10.229125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2291 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -18.466250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.4663 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -7.521625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.52162 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 547.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 11.968556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9686 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -23.071944 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.0719 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -8.260444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.26044 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 567.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 13.675875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.6759 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -19.886250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.8863 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -12.106375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.1064 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 581.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 13.420000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.4200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -22.850455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.8505 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -15.290636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.2906 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 600.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 15.373364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.3734 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -20.403545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.4035 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -17.847091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.8471 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 614.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.104800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.1048 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -16.462900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.4629 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -17.147100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.1471 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 630.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 16.899900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.8999 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -14.360800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.3608 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -20.545700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.5457 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 642.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.343545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.3435 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -11.374000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.3740 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -19.748636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.7486 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 661.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.201545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2015 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -8.038818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.03882 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -22.139364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.1394 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 680.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 22.313000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.3130 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -5.925100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.92510 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -24.524300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.5243 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 692.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 22.737789 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.7378 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -0.128368 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.128368 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -26.444474 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.4445 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 713.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 20.214000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.2140 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -3.444000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.44400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -28.320333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.3203 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 724.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 20.481800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.4818 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -7.078600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.07860 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -30.078400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.0784 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 731.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 24.246643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2466 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -8.596857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.59686 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -29.459929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.4599 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 755.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 21.257556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.2576 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -11.744667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.7447 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -26.374333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.3743 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 766.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 24.787636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.7876 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = -11.861773 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8618 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = -24.345364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.3454 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 790.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.738545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.7385 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -16.819909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.8199 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -22.053000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.0530 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 804.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 21.545400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.5454 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -16.539200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.5392 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -17.628200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.6282 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 820.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 20.608643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.6086 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -21.434571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.4346 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -16.654143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.6541 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 844.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 18.434300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.4343 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -17.557400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.5574 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -11.645000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.6450 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 861.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 17.779545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.7795 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -21.389636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.3896 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -9.508909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.50891 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 883.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.470364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4704 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -18.614182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.6142 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -5.347545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.34755 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 905.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 19.496429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.4964 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -23.574143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.5741 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -3.597857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.59786 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 929.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 18.269600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2696 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -20.593400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.5934 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 0.360200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.360200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 936.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 19.051364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.0514 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -16.688818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.6888 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 2.678364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.67836 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 951.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.962000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.9620 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -16.237364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.2374 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.662636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.662636 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 973.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 21.266500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.2665 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -16.155300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1553 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -4.764800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.76480 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 989.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 25.439056 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.4391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -17.621056 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.6211 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -5.585389 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.58539 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1009.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 23.709273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.7093 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -16.768091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.7681 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -11.293818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.2938 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1028.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.227182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2272 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -21.563091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.5631 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -12.255818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.2558 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1042.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.836900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.8369 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -22.859700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.8597 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -15.577800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.5778 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1058.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 25.728200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.7282 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -19.619200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.6192 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -18.175000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.1750 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1065.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 27.580773 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.5808 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = -14.179591 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.1796 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = -16.056455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.0565 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1089.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 30.152273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.1523 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -18.961364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.9614 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -18.601818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.6018 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1104.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 27.407200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.4072 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -17.367200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3672 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -21.901000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.9010 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1118.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 27.599611 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.5996 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -11.063000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.0630 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -20.080444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0804 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1138.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 31.494500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.4945 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -14.031200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.0312 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -18.628300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.6283 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1154.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 32.155091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.1551 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -16.400364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.4004 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -22.814182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.8142 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1176.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 30.817200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.8172 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -12.475300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4753 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -24.365300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.3653 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1188.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 32.603600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.6036 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -9.549500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.54950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -21.938800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.9388 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1202.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 36.658500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.6585 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -12.146300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.1463 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -22.079700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.0797 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1216.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 35.701727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.7017 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -9.815000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.81500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -18.340545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.3405 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1235.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 39.310727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.3107 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -9.591182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.59118 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -15.680818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.6808 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1250.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 37.856300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.8563 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -8.665400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.66540 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -11.104300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.1043 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1262.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 37.174400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.1744 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -4.997400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.99740 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -12.094800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.0948 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1269.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 35.528909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.5289 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -4.494000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.49400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -14.584364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.5844 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1291.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 33.118947 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.1189 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -0.722526 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.722526 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -12.122421 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.1224 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1312.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 28.536091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.5361 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -4.797364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.79736 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -13.688273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.6883 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1331.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.429182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.4292 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -1.712545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.71255 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -12.727000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.7270 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1348.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 22.139222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1392 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -7.029000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.02900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -12.805222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.8052 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1368.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.336182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.3362 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -2.670182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.67018 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -14.282091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.2821 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1387.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 13.187421 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1874 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -6.449684 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.44968 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -11.407947 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.4079 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1408.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 11.521900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.5219 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -4.719900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.71990 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -14.387800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.3878 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1420.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 7.568357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.56836 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -7.302214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.30221 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -11.589714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.5897 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1444.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 9.816200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.81620 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -10.034300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.0343 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -15.317200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.3172 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1456.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 11.492643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4926 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -13.143357 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1434 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -14.328500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.3285 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1480.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.067364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0674 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -9.328455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.32845 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -17.673364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.6734 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1494.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 17.310444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3104 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -9.453167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.45317 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -14.741722 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.7417 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1514.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 17.142737 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.1427 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -4.300842 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.30084 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -18.746211 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.7462 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1535.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 23.580300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.5803 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -5.352400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.35240 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -18.212400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.2124 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1551.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 25.307545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.3075 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -1.351182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.35118 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -18.179364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.1794 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1570.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 29.583727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.5837 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -2.130636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.13064 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -19.344182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.3442 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1589.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 29.798316 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.7983 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 2.420053 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.42005 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -16.015789 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.0158 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1610.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 33.479200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.4792 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 3.040200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.04020 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -20.589400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.5894 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1617.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = 31.146133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.1461 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = 2.018600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.01860 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = -24.069467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.0695 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1635.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 36.658700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.6587 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 3.030300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.03030 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -25.002900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.0029 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1649.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 36.663200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.6632 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -1.402600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.40260 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -26.278600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.2786 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1666.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 41.600250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.6003 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -2.476375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.47638 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -25.880125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.8801 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> evaluate ($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: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 830 atoms have been selected out of 1677 SELRPN: 1677 atoms have been selected out of 1677 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= 2490 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 830 exclusions and 0 interactions(1-4) %atoms " -9 -PHE -HD2 " and " -9 -PHE -HZ " only 0.10 A apart %atoms " -11 -LYS -HA " and " -11 -LYS -HZ1 " only 0.05 A apart %atoms " -22 -LEU -HD11" and " -22 -LEU -HD22" only 0.06 A apart %atoms " -26 -LEU -CB " and " -26 -LEU -HD11" only 0.09 A apart %atoms " -28 -PHE -HE1 " and " -28 -PHE -HE2 " only 0.09 A apart %atoms " -48 -ARG -HD2 " and " -48 -ARG -HH11" only 0.09 A apart %atoms " -50 -TRP -HA " and " -50 -TRP -CD2 " only 0.09 A apart %atoms " -55 -LYS -HD1 " and " -55 -LYS -HE1 " only 0.08 A apart %atoms " -68 -GLU -HN " and " -68 -GLU -HG2 " only 0.07 A apart %atoms " -85 -ILE -HG11" and " -85 -ILE -HG23" only 0.07 A apart %atoms " -88 -ARG -HH12" and " -88 -ARG -HH22" only 0.07 A apart %atoms " -93 -TYR -HD2 " and " -93 -TYR -HE1 " only 0.07 A apart %atoms " -94 -VAL -HN " and " -94 -VAL -HG21" only 0.07 A apart NBONDS: found 105816 intra-atom interactions NBONDS: found 13 nonbonded violations %atoms " -22 -LEU -HD11" and " -22 -LEU -HD23" only 0.09 A apart NBONDS: found 104724 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 99992 intra-atom interactions NBONDS: found 97155 intra-atom interactions NBONDS: found 97820 intra-atom interactions NBONDS: found 97486 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =459081.466 grad(E)=603.894 E(BOND)=82502.894 E(ANGL)=207360.154 | | E(VDW )=169218.418 | ------------------------------------------------------------------------------- NBONDS: found 97788 intra-atom interactions NBONDS: found 97665 intra-atom interactions NBONDS: found 97565 intra-atom interactions NBONDS: found 97610 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =160159.016 grad(E)=342.582 E(BOND)=24560.251 E(ANGL)=55578.379 | | E(VDW )=80020.387 | ------------------------------------------------------------------------------- NBONDS: found 97578 intra-atom interactions NBONDS: found 97599 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =136157.605 grad(E)=312.279 E(BOND)=21263.293 E(ANGL)=42429.202 | | E(VDW )=72465.110 | ------------------------------------------------------------------------------- NBONDS: found 97568 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =134193.235 grad(E)=311.112 E(BOND)=21542.294 E(ANGL)=41507.937 | | E(VDW )=71143.004 | ------------------------------------------------------------------------------- NBONDS: found 97573 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =133526.880 grad(E)=310.955 E(BOND)=21743.412 E(ANGL)=41150.209 | | E(VDW )=70633.259 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 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)=501925.044 E(kin)=768.346 temperature=310.562 | | Etotal =501156.698 grad(E)=721.057 E(BOND)=21743.412 E(ANGL)=41150.209 | | E(IMPR)=438263.077 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=309360.234 E(kin)=57759.065 temperature=23345.931 | | Etotal =251601.169 grad(E)=409.527 E(BOND)=41061.461 E(ANGL)=92558.984 | | E(IMPR)=117980.724 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.97981 -10.79798 -13.03715 velocity [A/ps] : -0.47748 -0.98531 1.43617 ang. mom. [amu A/ps] : 14989.81330 564863.88174 -28778.32916 kin. ener. [Kcal/mol] : 64.69785 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2490 NBONDS: found 97470 intra-atom interactions NBONDS: found 97230 intra-atom interactions NBONDS: found 97457 intra-atom interactions NBONDS: found 97434 intra-atom interactions NBONDS: found 97415 intra-atom interactions NBONDS: found 97439 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =228364.771 grad(E)=379.351 E(BOND)=34464.975 E(ANGL)=59235.166 | | E(IMPR)=91981.531 E(VDW )=42683.098 | ------------------------------------------------------------------------------- NBONDS: found 97501 intra-atom interactions NBONDS: found 97461 intra-atom interactions NBONDS: found 97613 intra-atom interactions NBONDS: found 97535 intra-atom interactions NBONDS: found 97569 intra-atom interactions NBONDS: found 97520 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =148941.057 grad(E)=263.586 E(BOND)=19641.201 E(ANGL)=22790.956 | | E(IMPR)=63548.990 E(VDW )=42959.911 | ------------------------------------------------------------------------------- NBONDS: found 97443 intra-atom interactions NBONDS: found 97480 intra-atom interactions NBONDS: found 97466 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =129654.756 grad(E)=261.184 E(BOND)=18839.279 E(ANGL)=17691.008 | | E(IMPR)=51524.908 E(VDW )=41599.561 | ------------------------------------------------------------------------------- NBONDS: found 97502 intra-atom interactions NBONDS: found 97501 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =121726.272 grad(E)=262.176 E(BOND)=19064.498 E(ANGL)=16282.731 | | E(IMPR)=45101.278 E(VDW )=41277.766 | ------------------------------------------------------------------------------- NBONDS: found 97515 intra-atom interactions NBONDS: found 97525 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0006 ----------------------- | Etotal =114309.990 grad(E)=258.420 E(BOND)=18278.197 E(ANGL)=13117.148 | | E(IMPR)=41973.155 E(VDW )=40941.490 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 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)=115069.625 E(kin)=759.635 temperature=307.041 | | Etotal =114309.990 grad(E)=258.420 E(BOND)=18278.197 E(ANGL)=13117.148 | | E(IMPR)=41973.155 E(VDW )=40941.490 | ------------------------------------------------------------------------------- NBONDS: found 97510 intra-atom interactions NBONDS: found 97510 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=113996.068 E(kin)=1050.039 temperature=424.421 | | Etotal =112946.028 grad(E)=259.521 E(BOND)=18347.430 E(ANGL)=12159.491 | | E(IMPR)=41628.820 E(VDW )=40810.287 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96565 -10.78758 -13.03018 velocity [A/ps] : 0.09340 0.19607 0.14219 ang. mom. [amu A/ps] : -8750.31950 6964.52244 -1627.61671 kin. ener. [Kcal/mol] : 1.33679 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= 2490 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2719 exclusions and 0 interactions(1-4) NBONDS: found 95612 intra-atom interactions NBONDS: found 96190 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =45982.750 grad(E)=83.667 E(BOND)=2939.294 E(ANGL)=13944.798 | | E(IMPR)=29082.663 E(VDW )=15.996 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =45934.352 grad(E)=83.320 E(BOND)=2919.769 E(ANGL)=13923.580 | | E(IMPR)=29075.151 E(VDW )=15.852 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 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)=46678.107 E(kin)=743.757 temperature=300.623 | | Etotal =45934.350 grad(E)=83.320 E(BOND)=2919.768 E(ANGL)=13923.579 | | E(IMPR)=29075.150 E(VDW )=15.852 | ------------------------------------------------------------------------------- NBONDS: found 96181 intra-atom interactions NBONDS: found 96164 intra-atom interactions NBONDS: found 96139 intra-atom interactions NBONDS: found 96107 intra-atom interactions NBONDS: found 96099 intra-atom interactions NBONDS: found 96163 intra-atom interactions NBONDS: found 96175 intra-atom interactions NBONDS: found 96186 intra-atom interactions NBONDS: found 96164 intra-atom interactions NBONDS: found 96210 intra-atom interactions NBONDS: found 96215 intra-atom interactions NBONDS: found 96193 intra-atom interactions NBONDS: found 96182 intra-atom interactions NBONDS: found 96173 intra-atom interactions NBONDS: found 96120 intra-atom interactions NBONDS: found 96123 intra-atom interactions NBONDS: found 96172 intra-atom interactions NBONDS: found 96205 intra-atom interactions NBONDS: found 96209 intra-atom interactions NBONDS: found 96199 intra-atom interactions NBONDS: found 96190 intra-atom interactions NBONDS: found 96191 intra-atom interactions NBONDS: found 96185 intra-atom interactions NBONDS: found 96183 intra-atom interactions NBONDS: found 96173 intra-atom interactions NBONDS: found 96174 intra-atom interactions NBONDS: found 96174 intra-atom interactions NBONDS: found 96160 intra-atom interactions NBONDS: found 96158 intra-atom interactions NBONDS: found 96184 intra-atom interactions NBONDS: found 96193 intra-atom interactions NBONDS: found 96188 intra-atom interactions NBONDS: found 96166 intra-atom interactions NBONDS: found 96140 intra-atom interactions NBONDS: found 96148 intra-atom interactions NBONDS: found 96153 intra-atom interactions NBONDS: found 96167 intra-atom interactions NBONDS: found 96198 intra-atom interactions NBONDS: found 96222 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=15751.846 E(kin)=3390.375 temperature=1370.373 | | Etotal =12361.470 grad(E)=229.750 E(BOND)=3847.868 E(ANGL)=1985.065 | | E(IMPR)=6523.683 E(VDW )=4.854 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.96769 -10.78851 -13.03278 velocity [A/ps] : 0.01901 0.10837 0.35286 ang. mom. [amu A/ps] : -21937.53530 -9361.56301 1340.99773 kin. ener. [Kcal/mol] : 2.71013 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= 2490 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2719 exclusions and 0 interactions(1-4) NBONDS: found 96224 intra-atom interactions NBONDS: found 96202 intra-atom interactions NBONDS: found 96176 intra-atom interactions NBONDS: found 96200 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =4448.881 grad(E)=64.751 E(BOND)=94.363 E(ANGL)=2300.357 | | E(DIHE)=70.511 E(IMPR)=1890.480 E(VDW )=93.170 | ------------------------------------------------------------------------------- POWELL: Line search terminated 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: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=5174.396 E(kin)=725.515 temperature=293.250 | | Etotal =4448.881 grad(E)=64.751 E(BOND)=94.363 E(ANGL)=2300.357 | | E(DIHE)=70.511 E(IMPR)=1890.480 E(VDW )=93.170 | ------------------------------------------------------------------------------- NBONDS: found 96209 intra-atom interactions NBONDS: found 96209 intra-atom interactions NBONDS: found 96166 intra-atom interactions NBONDS: found 96139 intra-atom interactions NBONDS: found 96183 intra-atom interactions NBONDS: found 96224 intra-atom interactions NBONDS: found 96239 intra-atom interactions NBONDS: found 96188 intra-atom interactions NBONDS: found 96148 intra-atom interactions NBONDS: found 96152 intra-atom interactions NBONDS: found 96148 intra-atom interactions NBONDS: found 96169 intra-atom interactions NBONDS: found 96191 intra-atom interactions NBONDS: found 96219 intra-atom interactions NBONDS: found 96235 intra-atom interactions NBONDS: found 96232 intra-atom interactions NBONDS: found 96210 intra-atom interactions NBONDS: found 96144 intra-atom interactions NBONDS: found 96134 intra-atom interactions NBONDS: found 96167 intra-atom interactions NBONDS: found 96184 intra-atom interactions NBONDS: found 96155 intra-atom interactions NBONDS: found 96162 intra-atom interactions NBONDS: found 96165 intra-atom interactions NBONDS: found 96182 intra-atom interactions NBONDS: found 96184 intra-atom interactions NBONDS: found 96215 intra-atom interactions NBONDS: found 96169 intra-atom interactions NBONDS: found 96136 intra-atom interactions NBONDS: found 96095 intra-atom interactions NBONDS: found 96093 intra-atom interactions NBONDS: found 96124 intra-atom interactions NBONDS: found 96133 intra-atom interactions NBONDS: found 96140 intra-atom interactions NBONDS: found 96159 intra-atom interactions NBONDS: found 96169 intra-atom interactions NBONDS: found 96215 intra-atom interactions NBONDS: found 96234 intra-atom interactions NBONDS: found 96255 intra-atom interactions NBONDS: found 96264 intra-atom interactions NBONDS: found 96204 intra-atom interactions NBONDS: found 96152 intra-atom interactions NBONDS: found 96125 intra-atom interactions NBONDS: found 96136 intra-atom interactions NBONDS: found 96147 intra-atom interactions NBONDS: found 96152 intra-atom interactions NBONDS: found 96164 intra-atom interactions NBONDS: found 96170 intra-atom interactions NBONDS: found 96178 intra-atom interactions NBONDS: found 96200 intra-atom interactions NBONDS: found 96185 intra-atom interactions NBONDS: found 96199 intra-atom interactions NBONDS: found 96203 intra-atom interactions NBONDS: found 96169 intra-atom interactions NBONDS: found 96147 intra-atom interactions NBONDS: found 96170 intra-atom interactions NBONDS: found 96183 intra-atom interactions NBONDS: found 96160 intra-atom interactions NBONDS: found 96170 intra-atom interactions NBONDS: found 96173 intra-atom interactions NBONDS: found 96182 intra-atom interactions NBONDS: found 96166 intra-atom interactions NBONDS: found 96180 intra-atom interactions NBONDS: found 96184 intra-atom interactions NBONDS: found 96191 intra-atom interactions NBONDS: found 96184 intra-atom interactions NBONDS: found 96177 intra-atom interactions NBONDS: found 96200 intra-atom interactions NBONDS: found 96208 intra-atom interactions NBONDS: found 96185 intra-atom interactions NBONDS: found 96177 intra-atom interactions NBONDS: found 96172 intra-atom interactions NBONDS: found 96160 intra-atom interactions NBONDS: found 96162 intra-atom interactions NBONDS: found 96153 intra-atom interactions NBONDS: found 96165 intra-atom interactions NBONDS: found 96189 intra-atom interactions NBONDS: found 96197 intra-atom interactions NBONDS: found 96212 intra-atom interactions NBONDS: found 96225 intra-atom interactions NBONDS: found 96238 intra-atom interactions NBONDS: found 96225 intra-atom interactions NBONDS: found 96206 intra-atom interactions NBONDS: found 96192 intra-atom interactions NBONDS: found 96182 intra-atom interactions NBONDS: found 96176 intra-atom interactions NBONDS: found 96165 intra-atom interactions NBONDS: found 96164 intra-atom interactions NBONDS: found 96177 intra-atom interactions NBONDS: found 96180 intra-atom interactions NBONDS: found 96215 intra-atom interactions NBONDS: found 96234 intra-atom interactions NBONDS: found 96233 intra-atom interactions NBONDS: found 96228 intra-atom interactions NBONDS: found 96212 intra-atom interactions NBONDS: found 96187 intra-atom interactions NBONDS: found 96182 intra-atom interactions NBONDS: found 96171 intra-atom interactions NBONDS: found 96173 intra-atom interactions NBONDS: found 96209 intra-atom interactions NBONDS: found 96233 intra-atom interactions NBONDS: found 96243 intra-atom interactions NBONDS: found 96231 intra-atom interactions NBONDS: found 96214 intra-atom interactions NBONDS: found 96210 intra-atom interactions NBONDS: found 96198 intra-atom interactions NBONDS: found 96207 intra-atom interactions NBONDS: found 96195 intra-atom interactions NBONDS: found 96197 intra-atom interactions NBONDS: found 96200 intra-atom interactions NBONDS: found 96206 intra-atom interactions NBONDS: found 96225 intra-atom interactions NBONDS: found 96224 intra-atom interactions NBONDS: found 96215 intra-atom interactions NBONDS: found 96193 intra-atom interactions NBONDS: found 96181 intra-atom interactions NBONDS: found 96175 intra-atom interactions NBONDS: found 96183 intra-atom interactions NBONDS: found 96184 intra-atom interactions NBONDS: found 96238 intra-atom interactions NBONDS: found 96268 intra-atom interactions NBONDS: found 96286 intra-atom interactions NBONDS: found 96311 intra-atom interactions NBONDS: found 96311 intra-atom interactions NBONDS: found 96286 intra-atom interactions NBONDS: found 96244 intra-atom interactions NBONDS: found 96201 intra-atom interactions NBONDS: found 96175 intra-atom interactions NBONDS: found 96119 intra-atom interactions NBONDS: found 96114 intra-atom interactions NBONDS: found 96114 intra-atom interactions NBONDS: found 96146 intra-atom interactions NBONDS: found 96174 intra-atom interactions NBONDS: found 96236 intra-atom interactions NBONDS: found 96245 intra-atom interactions NBONDS: found 96215 intra-atom interactions NBONDS: found 96196 intra-atom interactions NBONDS: found 96176 intra-atom interactions NBONDS: found 96161 intra-atom interactions NBONDS: found 96169 intra-atom interactions NBONDS: found 96188 intra-atom interactions NBONDS: found 96196 intra-atom interactions NBONDS: found 96207 intra-atom interactions NBONDS: found 96205 intra-atom interactions NBONDS: found 96193 intra-atom interactions NBONDS: found 96189 intra-atom interactions NBONDS: found 96174 intra-atom interactions NBONDS: found 96159 intra-atom interactions NBONDS: found 96144 intra-atom interactions NBONDS: found 96149 intra-atom interactions NBONDS: found 96192 intra-atom interactions NBONDS: found 96223 intra-atom interactions NBONDS: found 96238 intra-atom interactions NBONDS: found 96264 intra-atom interactions NBONDS: found 96234 intra-atom interactions NBONDS: found 96194 intra-atom interactions NBONDS: found 96158 intra-atom interactions NBONDS: found 96141 intra-atom interactions NBONDS: found 96165 intra-atom interactions NBONDS: found 96182 intra-atom interactions NBONDS: found 96160 intra-atom interactions NBONDS: found 96135 intra-atom interactions NBONDS: found 96125 intra-atom interactions NBONDS: found 96110 intra-atom interactions NBONDS: found 96111 intra-atom interactions NBONDS: found 96109 intra-atom interactions NBONDS: found 96138 intra-atom interactions NBONDS: found 96185 intra-atom interactions NBONDS: found 96216 intra-atom interactions NBONDS: found 96203 intra-atom interactions NBONDS: found 96204 intra-atom interactions NBONDS: found 96166 intra-atom interactions NBONDS: found 96131 intra-atom interactions NBONDS: found 96105 intra-atom interactions NBONDS: found 96117 intra-atom interactions NBONDS: found 96126 intra-atom interactions NBONDS: found 96140 intra-atom interactions NBONDS: found 96165 intra-atom interactions NBONDS: found 96200 intra-atom interactions NBONDS: found 96199 intra-atom interactions NBONDS: found 96205 intra-atom interactions NBONDS: found 96179 intra-atom interactions NBONDS: found 96176 intra-atom interactions NBONDS: found 96187 intra-atom interactions NBONDS: found 96193 intra-atom interactions NBONDS: found 96213 intra-atom interactions NBONDS: found 96190 intra-atom interactions NBONDS: found 96161 intra-atom interactions NBONDS: found 96136 intra-atom interactions NBONDS: found 96117 intra-atom interactions NBONDS: found 96118 intra-atom interactions NBONDS: found 96114 intra-atom interactions NBONDS: found 96127 intra-atom interactions NBONDS: found 96149 intra-atom interactions NBONDS: found 96170 intra-atom interactions NBONDS: found 96174 intra-atom interactions NBONDS: found 96158 intra-atom interactions NBONDS: found 96148 intra-atom interactions NBONDS: found 96126 intra-atom interactions NBONDS: found 96132 intra-atom interactions NBONDS: found 96144 intra-atom interactions NBONDS: found 96151 intra-atom interactions NBONDS: found 96147 intra-atom interactions NBONDS: found 96149 intra-atom interactions NBONDS: found 96129 intra-atom interactions NBONDS: found 96121 intra-atom interactions NBONDS: found 96122 intra-atom interactions NBONDS: found 96125 intra-atom interactions NBONDS: found 96131 intra-atom interactions NBONDS: found 96145 intra-atom interactions NBONDS: found 96176 intra-atom interactions NBONDS: found 96196 intra-atom interactions NBONDS: found 96213 intra-atom interactions NBONDS: found 96218 intra-atom interactions NBONDS: found 96220 intra-atom interactions NBONDS: found 96206 intra-atom interactions NBONDS: found 96199 intra-atom interactions NBONDS: found 96177 intra-atom interactions NBONDS: found 96156 intra-atom interactions NBONDS: found 96127 intra-atom interactions NBONDS: found 96119 intra-atom interactions NBONDS: found 96106 intra-atom interactions NBONDS: found 96101 intra-atom interactions NBONDS: found 96116 intra-atom interactions NBONDS: found 96127 intra-atom interactions NBONDS: found 96125 intra-atom interactions NBONDS: found 96130 intra-atom interactions NBONDS: found 96155 intra-atom interactions NBONDS: found 96174 intra-atom interactions NBONDS: found 96195 intra-atom interactions NBONDS: found 96199 intra-atom interactions NBONDS: found 96200 intra-atom interactions NBONDS: found 96173 intra-atom interactions NBONDS: found 96150 intra-atom interactions NBONDS: found 96139 intra-atom interactions NBONDS: found 96130 intra-atom interactions NBONDS: found 96131 intra-atom interactions NBONDS: found 96139 intra-atom interactions NBONDS: found 96159 intra-atom interactions NBONDS: found 96163 intra-atom interactions NBONDS: found 96167 intra-atom interactions NBONDS: found 96163 intra-atom interactions NBONDS: found 96159 intra-atom interactions NBONDS: found 96144 intra-atom interactions NBONDS: found 96143 intra-atom interactions NBONDS: found 96158 intra-atom interactions NBONDS: found 96174 intra-atom interactions NBONDS: found 96152 intra-atom interactions NBONDS: found 96129 intra-atom interactions NBONDS: found 96114 intra-atom interactions NBONDS: found 96107 intra-atom interactions NBONDS: found 96093 intra-atom interactions NBONDS: found 96084 intra-atom interactions NBONDS: found 96090 intra-atom interactions NBONDS: found 96115 intra-atom interactions NBONDS: found 96159 intra-atom interactions NBONDS: found 96206 intra-atom interactions NBONDS: found 96206 intra-atom interactions NBONDS: found 96170 intra-atom interactions NBONDS: found 96163 intra-atom interactions NBONDS: found 96152 intra-atom interactions NBONDS: found 96120 intra-atom interactions NBONDS: found 96084 intra-atom interactions NBONDS: found 96079 intra-atom interactions NBONDS: found 96074 intra-atom interactions NBONDS: found 96079 intra-atom interactions NBONDS: found 96083 intra-atom interactions NBONDS: found 96089 intra-atom interactions NBONDS: found 96095 intra-atom interactions NBONDS: found 96106 intra-atom interactions NBONDS: found 96136 intra-atom interactions NBONDS: found 96185 intra-atom interactions NBONDS: found 96228 intra-atom interactions NBONDS: found 96196 intra-atom interactions NBONDS: found 96138 intra-atom interactions NBONDS: found 96132 intra-atom interactions NBONDS: found 96131 intra-atom interactions NBONDS: found 96150 intra-atom interactions NBONDS: found 96136 intra-atom interactions NBONDS: found 96141 intra-atom interactions NBONDS: found 96123 intra-atom interactions NBONDS: found 96121 intra-atom interactions NBONDS: found 96138 intra-atom interactions NBONDS: found 96155 intra-atom interactions NBONDS: found 96152 intra-atom interactions NBONDS: found 96147 intra-atom interactions NBONDS: found 96124 intra-atom interactions NBONDS: found 96110 intra-atom interactions NBONDS: found 96122 intra-atom interactions NBONDS: found 96145 intra-atom interactions NBONDS: found 96166 intra-atom interactions NBONDS: found 96197 intra-atom interactions NBONDS: found 96225 intra-atom interactions NBONDS: found 96226 intra-atom interactions NBONDS: found 96203 intra-atom interactions NBONDS: found 96142 intra-atom interactions NBONDS: found 96128 intra-atom interactions NBONDS: found 96122 intra-atom interactions NBONDS: found 96112 intra-atom interactions NBONDS: found 96129 intra-atom interactions NBONDS: found 96137 intra-atom interactions NBONDS: found 96175 intra-atom interactions NBONDS: found 96189 intra-atom interactions NBONDS: found 96192 intra-atom interactions NBONDS: found 96194 intra-atom interactions NBONDS: found 96176 intra-atom interactions NBONDS: found 96142 intra-atom interactions NBONDS: found 96127 intra-atom interactions NBONDS: found 96125 intra-atom interactions NBONDS: found 96112 intra-atom interactions NBONDS: found 96105 intra-atom interactions NBONDS: found 96130 intra-atom interactions NBONDS: found 96141 intra-atom interactions NBONDS: found 96147 intra-atom interactions NBONDS: found 96150 intra-atom interactions NBONDS: found 96179 intra-atom interactions NBONDS: found 96169 intra-atom interactions NBONDS: found 96147 intra-atom interactions NBONDS: found 96136 intra-atom interactions NBONDS: found 96132 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=28482.024 E(kin)=14859.079 temperature=6005.967 | | Etotal =13622.945 grad(E)=175.868 E(BOND)=6082.778 E(ANGL)=2136.485 | | E(DIHE)=3.788 E(IMPR)=5335.623 E(VDW )=64.271 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.60048 -10.51357 -13.55803 velocity [A/ps] : 2.35019 1.87766 -3.25626 ang. mom. [amu A/ps] : 11361.58739 -51494.37176 3970.34547 kin. ener. [Kcal/mol] : 20.35266 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= 2490 NBONDS: found 96141 intra-atom interactions NBONDS: found 96176 intra-atom interactions NBONDS: found 96214 intra-atom interactions NBONDS: found 96190 intra-atom interactions NBONDS: found 96160 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =5183.758 grad(E)=287.057 E(BOND)=449.904 E(ANGL)=1564.728 | | E(DIHE)=3.804 E(IMPR)=3096.110 E(VDW )=69.213 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> print thres=0.02 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 48 NE | 48 HE ) 1.236 0.980 0.256 65.369 1000.000 ( 53 NE | 53 HE ) 1.274 0.980 0.294 86.156 1000.000 ( 57 NE | 57 HE ) 1.404 0.980 0.424 179.840 1000.000 ( 88 NE | 88 HE ) 1.265 0.980 0.285 81.463 1000.000 ( 90 NE | 90 HE ) 1.169 0.980 0.189 35.839 1000.000 Number of violations greater 0.020: 5 RMS deviation= 0.023 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 CD | 48 NE | 48 HE ) 81.960 118.099 -36.139 198.914 500.000 ( 48 HE | 48 NE | 48 CZ ) 153.872 119.249 34.623 182.577 500.000 ( 53 CD | 53 NE | 53 HE ) 87.575 118.099 -30.524 141.908 500.000 ( 53 HE | 53 NE | 53 CZ ) 147.459 119.249 28.210 121.209 500.000 ( 57 CD | 57 NE | 57 HE ) 79.484 118.099 -38.615 227.109 500.000 ( 57 HE | 57 NE | 57 CZ ) 155.175 119.249 35.926 196.586 500.000 ( 88 CD | 88 NE | 88 HE ) 87.847 118.099 -30.252 139.387 500.000 ( 88 HE | 88 NE | 88 CZ ) 147.566 119.249 28.317 122.132 500.000 ( 90 CD | 90 NE | 90 HE ) 96.011 118.099 -22.088 74.307 500.000 ( 90 HE | 90 NE | 90 CZ ) 139.348 119.249 20.099 61.531 500.000 Number of violations greater 5.000: 10 RMS deviation= 2.332 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1677 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1677 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1677 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: 847 atoms have been selected out of 1677 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 830 atoms have been selected out of 1677 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: 830 atoms have been selected out of 1677 SHOW: sum over selected elements = 830.000000 NEXTCD: condition evaluated as false CNSsolve> CNSsolve> set remarks=reset end CNSsolve> CNSsolve> buffer message BUFFER> to=remarks BUFFER> dump BUFFER> end CNSsolve> CNSsolve> write coordinates output=&coordinate_outfile end ASSFIL: file 1xxx_7_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 1110308 current use = 0 bytes HEAP: maximum overhead = 952 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 1110308 bytes Maximum dynamic memory overhead: 952 bytes Program started at: 02:08:30 on 28-Dec-04 Program stopped at: 02:09:07 on 28-Dec-04 CPU time used: 23.8600 seconds ============================================================