============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 Status: General release ============================================================ 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) 1997-2001 Yale University ============================================================ Running on machine: cesg-master.biochem.wisc.edu (Linux,32-bit) Program started by: lytle Program started at: 08:42:43 on 12-Jan-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_20.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_20_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>GLU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) = end SEGMNT: 101 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1586(MAXA= 40000) NBOND= 1598(MAXB= 40000) -> NTHETA= 2925(MAXT= 80000) NGRP= 103(MAXGRP= 40000) -> NPHI= 2500(MAXP= 80000) NIMPHI= 774(MAXIMP= 40000) -> NNB= 618(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 11-01-2004 COOR>REMARK model 20 COOR>ATOM 3494 N GLU A 1 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 1 GLU HN not found in molecular structure %READC-ERR: atom 1 GLU 2HB not found in molecular structure %READC-ERR: atom 1 GLU 3HB not found in molecular structure %READC-ERR: atom 1 GLU QB not found in molecular structure %READC-ERR: atom 1 GLU 2HG not found in molecular structure %READC-ERR: atom 1 GLU 3HG not found in molecular structure %READC-ERR: atom 1 GLU QG 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 GLU 2HB not found in molecular structure %READC-ERR: atom 3 GLU 3HB not found in molecular structure %READC-ERR: atom 3 GLU QB not found in molecular structure %READC-ERR: atom 3 GLU 2HG not found in molecular structure %READC-ERR: atom 3 GLU 3HG not found in molecular structure %READC-ERR: atom 3 GLU QG not found in molecular structure %READC-ERR: atom 4 VAL QG1 not found in molecular structure %READC-ERR: atom 4 VAL QG2 not found in molecular structure %READC-ERR: atom 4 VAL 1HG1 not found in molecular structure %READC-ERR: atom 4 VAL 2HG1 not found in molecular structure %READC-ERR: atom 4 VAL 3HG1 not found in molecular structure %READC-ERR: atom 4 VAL 1HG2 not found in molecular structure %READC-ERR: atom 4 VAL 2HG2 not found in molecular structure %READC-ERR: atom 4 VAL 3HG2 not found in molecular structure %READC-ERR: atom 4 VAL QQG not found in molecular structure %READC-ERR: atom 5 HIS 2HB not found in molecular structure %READC-ERR: atom 5 HIS 3HB not found in molecular structure %READC-ERR: atom 5 HIS QB not found in molecular structure %READC-ERR: atom 6 ASN 2HB not found in molecular structure %READC-ERR: atom 6 ASN 3HB not found in molecular structure %READC-ERR: atom 6 ASN QB not found in molecular structure %READC-ERR: atom 6 ASN 1HD2 not found in molecular structure %READC-ERR: atom 6 ASN 2HD2 not found in molecular structure %READC-ERR: atom 6 ASN QD2 not found in molecular structure %READC-ERR: atom 7 GLN 2HB not found in molecular structure %READC-ERR: atom 7 GLN 3HB not found in molecular structure %READC-ERR: atom 7 GLN QB not found in molecular structure %READC-ERR: atom 7 GLN 2HG not found in molecular structure %READC-ERR: atom 7 GLN 3HG not found in molecular structure %READC-ERR: atom 7 GLN QG not found in molecular structure %READC-ERR: atom 7 GLN 1HE2 not found in molecular structure %READC-ERR: atom 7 GLN 2HE2 not found in molecular structure %READC-ERR: atom 7 GLN QE2 not found in molecular structure %READC-ERR: atom 8 LEU 2HB not found in molecular structure %READC-ERR: atom 8 LEU 3HB not found in molecular structure %READC-ERR: atom 8 LEU QB not found in molecular structure %READC-ERR: atom 8 LEU QD1 not found in molecular structure %READC-ERR: atom 8 LEU QD2 not found in molecular structure %READC-ERR: atom 8 LEU 1HD1 not found in molecular structure %READC-ERR: atom 8 LEU 2HD1 not found in molecular structure %READC-ERR: atom 8 LEU 3HD1 not found in molecular structure %READC-ERR: atom 8 LEU 1HD2 not found in molecular structure %READC-ERR: atom 8 LEU 2HD2 not found in molecular structure %READC-ERR: atom 8 LEU 3HD2 not found in molecular structure %READC-ERR: atom 8 LEU QQD not found in molecular structure %READC-ERR: atom 9 GLU 2HB not found in molecular structure %READC-ERR: atom 9 GLU 3HB not found in molecular structure %READC-ERR: atom 9 GLU QB not found in molecular structure %READC-ERR: atom 9 GLU 2HG not found in molecular structure %READC-ERR: atom 9 GLU 3HG not found in molecular structure %READC-ERR: atom 9 GLU QG not found in molecular structure %READC-ERR: atom 10 ILE QG2 not found in molecular structure %READC-ERR: atom 10 ILE 1HG2 not found in molecular structure %READC-ERR: atom 10 ILE 2HG2 not found in molecular structure %READC-ERR: atom 10 ILE 3HG2 not found in molecular structure %READC-ERR: atom 10 ILE 2HG1 not found in molecular structure %READC-ERR: atom 10 ILE 3HG1 not found in molecular structure %READC-ERR: atom 10 ILE QG1 not found in molecular structure %READC-ERR: atom 10 ILE QD1 not found in molecular structure %READC-ERR: atom 10 ILE 1HD1 not found in molecular structure %READC-ERR: atom 10 ILE 2HD1 not found in molecular structure %READC-ERR: atom 10 ILE 3HD1 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 PHE 2HB not found in molecular structure %READC-ERR: atom 12 PHE 3HB not found in molecular structure %READC-ERR: atom 12 PHE QB not found in molecular structure %READC-ERR: atom 12 PHE QD not found in molecular structure %READC-ERR: atom 12 PHE QE not found in molecular structure %READC-ERR: atom 12 PHE QR not found in molecular structure %READC-ERR: atom 13 ARG 2HB not found in molecular structure %READC-ERR: atom 13 ARG 3HB not found in molecular structure %READC-ERR: atom 13 ARG QB not found in molecular structure %READC-ERR: atom 13 ARG 2HG not found in molecular structure %READC-ERR: atom 13 ARG 3HG not found in molecular structure %READC-ERR: atom 13 ARG QG not found in molecular structure %READC-ERR: atom 13 ARG 2HD not found in molecular structure %READC-ERR: atom 13 ARG 3HD not found in molecular structure %READC-ERR: atom 13 ARG QD not found in molecular structure %READC-ERR: atom 13 ARG 1HH1 not found in molecular structure %READC-ERR: atom 13 ARG 2HH1 not found in molecular structure %READC-ERR: atom 13 ARG QH1 not found in molecular structure %READC-ERR: atom 13 ARG 1HH2 not found in molecular structure %READC-ERR: atom 13 ARG 2HH2 not found in molecular structure %READC-ERR: atom 13 ARG QH2 not found in molecular structure %READC-ERR: atom 14 LEU 2HB not found in molecular structure %READC-ERR: atom 14 LEU 3HB not found in molecular structure %READC-ERR: atom 14 LEU QB not found in molecular structure %READC-ERR: atom 14 LEU QD1 not found in molecular structure %READC-ERR: atom 14 LEU QD2 not found in molecular structure %READC-ERR: atom 14 LEU 1HD1 not found in molecular structure %READC-ERR: atom 14 LEU 2HD1 not found in molecular structure %READC-ERR: atom 14 LEU 3HD1 not found in molecular structure %READC-ERR: atom 14 LEU 1HD2 not found in molecular structure %READC-ERR: atom 14 LEU 2HD2 not found in molecular structure %READC-ERR: atom 14 LEU 3HD2 not found in molecular structure %READC-ERR: atom 14 LEU QQD not found in molecular structure %READC-ERR: atom 15 THR QG2 not found in molecular structure %READC-ERR: atom 15 THR 1HG2 not found in molecular structure %READC-ERR: atom 15 THR 2HG2 not found in molecular structure %READC-ERR: atom 15 THR 3HG2 not found in molecular structure %READC-ERR: atom 16 ASP 2HB not found in molecular structure %READC-ERR: atom 16 ASP 3HB not found in molecular structure %READC-ERR: atom 16 ASP QB not found in molecular structure %READC-ERR: atom 17 GLY 1HA not found in molecular structure %READC-ERR: atom 17 GLY 2HA not found in molecular structure %READC-ERR: atom 17 GLY QA 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 ASP 2HB not found in molecular structure %READC-ERR: atom 19 ASP 3HB not found in molecular structure %READC-ERR: atom 19 ASP QB not found in molecular structure %READC-ERR: atom 20 ILE QG2 not found in molecular structure %READC-ERR: atom 20 ILE 1HG2 not found in molecular structure %READC-ERR: atom 20 ILE 2HG2 not found in molecular structure %READC-ERR: atom 20 ILE 3HG2 not found in molecular structure %READC-ERR: atom 20 ILE 2HG1 not found in molecular structure %READC-ERR: atom 20 ILE 3HG1 not found in molecular structure %READC-ERR: atom 20 ILE QG1 not found in molecular structure %READC-ERR: atom 20 ILE QD1 not found in molecular structure %READC-ERR: atom 20 ILE 1HD1 not found in molecular structure %READC-ERR: atom 20 ILE 2HD1 not found in molecular structure %READC-ERR: atom 20 ILE 3HD1 not found in molecular structure %READC-ERR: atom 21 GLY 1HA not found in molecular structure %READC-ERR: atom 21 GLY 2HA not found in molecular structure %READC-ERR: atom 21 GLY QA not found in molecular structure %READC-ERR: atom 22 PRO 2HB not found in molecular structure %READC-ERR: atom 22 PRO 3HB not found in molecular structure %READC-ERR: atom 22 PRO QB not found in molecular structure %READC-ERR: atom 22 PRO 2HG not found in molecular structure %READC-ERR: atom 22 PRO 3HG not found in molecular structure %READC-ERR: atom 22 PRO QG not found in molecular structure %READC-ERR: atom 22 PRO 2HD not found in molecular structure %READC-ERR: atom 22 PRO 3HD not found in molecular structure %READC-ERR: atom 22 PRO QD not found in molecular structure %READC-ERR: atom 23 LYS 2HB not found in molecular structure %READC-ERR: atom 23 LYS 3HB not found in molecular structure %READC-ERR: atom 23 LYS QB not found in molecular structure %READC-ERR: atom 23 LYS 2HG not found in molecular structure %READC-ERR: atom 23 LYS 3HG not found in molecular structure %READC-ERR: atom 23 LYS QG not found in molecular structure %READC-ERR: atom 23 LYS 2HD not found in molecular structure %READC-ERR: atom 23 LYS 3HD not found in molecular structure %READC-ERR: atom 23 LYS QD not found in molecular structure %READC-ERR: atom 23 LYS 2HE not found in molecular structure %READC-ERR: atom 23 LYS 3HE not found in molecular structure %READC-ERR: atom 23 LYS QE not found in molecular structure %READC-ERR: atom 23 LYS 1HZ not found in molecular structure %READC-ERR: atom 23 LYS 2HZ not found in molecular structure %READC-ERR: atom 23 LYS 3HZ not found in molecular structure %READC-ERR: atom 23 LYS QZ not found in molecular structure %READC-ERR: atom 24 ALA QB not found in molecular structure %READC-ERR: atom 24 ALA 1HB not found in molecular structure %READC-ERR: atom 24 ALA 2HB not found in molecular structure %READC-ERR: atom 24 ALA 3HB not found in molecular structure %READC-ERR: atom 25 PHE 2HB not found in molecular structure %READC-ERR: atom 25 PHE 3HB not found in molecular structure %READC-ERR: atom 25 PHE QB not found in molecular structure %READC-ERR: atom 25 PHE QD not found in molecular structure %READC-ERR: atom 25 PHE QE not found in molecular structure %READC-ERR: atom 25 PHE QR not found in molecular structure %READC-ERR: atom 26 PRO 2HB not found in molecular structure %READC-ERR: atom 26 PRO 3HB not found in molecular structure %READC-ERR: atom 26 PRO QB not found in molecular structure %READC-ERR: atom 26 PRO 2HG not found in molecular structure %READC-ERR: atom 26 PRO 3HG not found in molecular structure %READC-ERR: atom 26 PRO QG not found in molecular structure %READC-ERR: atom 26 PRO 2HD not found in molecular structure %READC-ERR: atom 26 PRO 3HD not found in molecular structure %READC-ERR: atom 26 PRO QD not found in molecular structure %READC-ERR: atom 27 ASP 2HB not found in molecular structure %READC-ERR: atom 27 ASP 3HB not found in molecular structure %READC-ERR: atom 27 ASP QB not found in molecular structure %READC-ERR: atom 28 ALA QB not found in molecular structure %READC-ERR: atom 28 ALA 1HB not found in molecular structure %READC-ERR: atom 28 ALA 2HB not found in molecular structure %READC-ERR: atom 28 ALA 3HB not found in molecular structure %READC-ERR: atom 29 THR QG2 not found in molecular structure %READC-ERR: atom 29 THR 1HG2 not found in molecular structure %READC-ERR: atom 29 THR 2HG2 not found in molecular structure %READC-ERR: atom 29 THR 3HG2 not found in molecular structure %READC-ERR: atom 30 THR QG2 not found in molecular structure %READC-ERR: atom 30 THR 1HG2 not found in molecular structure %READC-ERR: atom 30 THR 2HG2 not found in molecular structure %READC-ERR: atom 30 THR 3HG2 not found in molecular structure %READC-ERR: atom 31 VAL QG1 not found in molecular structure %READC-ERR: atom 31 VAL QG2 not found in molecular structure %READC-ERR: atom 31 VAL 1HG1 not found in molecular structure %READC-ERR: atom 31 VAL 2HG1 not found in molecular structure %READC-ERR: atom 31 VAL 3HG1 not found in molecular structure %READC-ERR: atom 31 VAL 1HG2 not found in molecular structure %READC-ERR: atom 31 VAL 2HG2 not found in molecular structure %READC-ERR: atom 31 VAL 3HG2 not found in molecular structure %READC-ERR: atom 31 VAL QQG not found in molecular structure %READC-ERR: atom 32 SER 2HB not found in molecular structure %READC-ERR: atom 32 SER 3HB not found in molecular structure %READC-ERR: atom 32 SER QB not found in molecular structure %READC-ERR: atom 33 ALA QB not found in molecular structure %READC-ERR: atom 33 ALA 1HB not found in molecular structure %READC-ERR: atom 33 ALA 2HB not found in molecular structure %READC-ERR: atom 33 ALA 3HB not found in molecular structure %READC-ERR: atom 34 LEU 2HB not found in molecular structure %READC-ERR: atom 34 LEU 3HB not found in molecular structure %READC-ERR: atom 34 LEU QB not found in molecular structure %READC-ERR: atom 34 LEU QD1 not found in molecular structure %READC-ERR: atom 34 LEU QD2 not found in molecular structure %READC-ERR: atom 34 LEU 1HD1 not found in molecular structure %READC-ERR: atom 34 LEU 2HD1 not found in molecular structure %READC-ERR: atom 34 LEU 3HD1 not found in molecular structure %READC-ERR: atom 34 LEU 1HD2 not found in molecular structure %READC-ERR: atom 34 LEU 2HD2 not found in molecular structure %READC-ERR: atom 34 LEU 3HD2 not found in molecular structure %READC-ERR: atom 34 LEU QQD not found in molecular structure %READC-ERR: atom 35 LYS 2HB not found in molecular structure %READC-ERR: atom 35 LYS 3HB not found in molecular structure %READC-ERR: atom 35 LYS QB not found in molecular structure %READC-ERR: atom 35 LYS 2HG not found in molecular structure %READC-ERR: atom 35 LYS 3HG not found in molecular structure %READC-ERR: atom 35 LYS QG not found in molecular structure %READC-ERR: atom 35 LYS 2HD not found in molecular structure %READC-ERR: atom 35 LYS 3HD not found in molecular structure %READC-ERR: atom 35 LYS QD not found in molecular structure %READC-ERR: atom 35 LYS 2HE not found in molecular structure %READC-ERR: atom 35 LYS 3HE not found in molecular structure %READC-ERR: atom 35 LYS QE not found in molecular structure %READC-ERR: atom 35 LYS 1HZ not found in molecular structure %READC-ERR: atom 35 LYS 2HZ not found in molecular structure %READC-ERR: atom 35 LYS 3HZ not found in molecular structure %READC-ERR: atom 35 LYS QZ not found in molecular structure %READC-ERR: atom 36 GLU 2HB not found in molecular structure %READC-ERR: atom 36 GLU 3HB not found in molecular structure %READC-ERR: atom 36 GLU QB not found in molecular structure %READC-ERR: atom 36 GLU 2HG not found in molecular structure %READC-ERR: atom 36 GLU 3HG not found in molecular structure %READC-ERR: atom 36 GLU QG not found in molecular structure %READC-ERR: atom 37 THR QG2 not found in molecular structure %READC-ERR: atom 37 THR 1HG2 not found in molecular structure %READC-ERR: atom 37 THR 2HG2 not found in molecular structure %READC-ERR: atom 37 THR 3HG2 not found in molecular structure %READC-ERR: atom 38 VAL QG1 not found in molecular structure %READC-ERR: atom 38 VAL QG2 not found in molecular structure %READC-ERR: atom 38 VAL 1HG1 not found in molecular structure %READC-ERR: atom 38 VAL 2HG1 not found in molecular structure %READC-ERR: atom 38 VAL 3HG1 not found in molecular structure %READC-ERR: atom 38 VAL 1HG2 not found in molecular structure %READC-ERR: atom 38 VAL 2HG2 not found in molecular structure %READC-ERR: atom 38 VAL 3HG2 not found in molecular structure %READC-ERR: atom 38 VAL QQG not found in molecular structure %READC-ERR: atom 39 ILE QG2 not found in molecular structure %READC-ERR: atom 39 ILE 1HG2 not found in molecular structure %READC-ERR: atom 39 ILE 2HG2 not found in molecular structure %READC-ERR: atom 39 ILE 3HG2 not found in molecular structure %READC-ERR: atom 39 ILE 2HG1 not found in molecular structure %READC-ERR: atom 39 ILE 3HG1 not found in molecular structure %READC-ERR: atom 39 ILE QG1 not found in molecular structure %READC-ERR: atom 39 ILE QD1 not found in molecular structure %READC-ERR: atom 39 ILE 1HD1 not found in molecular structure %READC-ERR: atom 39 ILE 2HD1 not found in molecular structure %READC-ERR: atom 39 ILE 3HD1 not found in molecular structure %READC-ERR: atom 40 SER 2HB not found in molecular structure %READC-ERR: atom 40 SER 3HB not found in molecular structure %READC-ERR: atom 40 SER QB not found in molecular structure %READC-ERR: atom 41 GLU 2HB not found in molecular structure %READC-ERR: atom 41 GLU 3HB not found in molecular structure %READC-ERR: atom 41 GLU QB not found in molecular structure %READC-ERR: atom 41 GLU 2HG not found in molecular structure %READC-ERR: atom 41 GLU 3HG not found in molecular structure %READC-ERR: atom 41 GLU QG not found in molecular structure %READC-ERR: atom 42 TRP 2HB not found in molecular structure %READC-ERR: atom 42 TRP 3HB not found in molecular structure %READC-ERR: atom 42 TRP QB not found in molecular structure %READC-ERR: atom 43 PRO 2HB not found in molecular structure %READC-ERR: atom 43 PRO 3HB not found in molecular structure %READC-ERR: atom 43 PRO QB not found in molecular structure %READC-ERR: atom 43 PRO 2HG not found in molecular structure %READC-ERR: atom 43 PRO 3HG not found in molecular structure %READC-ERR: atom 43 PRO QG not found in molecular structure %READC-ERR: atom 43 PRO 2HD not found in molecular structure %READC-ERR: atom 43 PRO 3HD not found in molecular structure %READC-ERR: atom 43 PRO QD not found in molecular structure %READC-ERR: atom 44 ARG 2HB not found in molecular structure %READC-ERR: atom 44 ARG 3HB not found in molecular structure %READC-ERR: atom 44 ARG QB not found in molecular structure %READC-ERR: atom 44 ARG 2HG not found in molecular structure %READC-ERR: atom 44 ARG 3HG not found in molecular structure %READC-ERR: atom 44 ARG QG not found in molecular structure %READC-ERR: atom 44 ARG 2HD not found in molecular structure %READC-ERR: atom 44 ARG 3HD not found in molecular structure %READC-ERR: atom 44 ARG QD not found in molecular structure %READC-ERR: atom 44 ARG 1HH1 not found in molecular structure %READC-ERR: atom 44 ARG 2HH1 not found in molecular structure %READC-ERR: atom 44 ARG QH1 not found in molecular structure %READC-ERR: atom 44 ARG 1HH2 not found in molecular structure %READC-ERR: atom 44 ARG 2HH2 not found in molecular structure %READC-ERR: atom 44 ARG QH2 not found in molecular structure %READC-ERR: atom 45 GLU 2HB not found in molecular structure %READC-ERR: atom 45 GLU 3HB not found in molecular structure %READC-ERR: atom 45 GLU QB not found in molecular structure %READC-ERR: atom 45 GLU 2HG not found in molecular structure %READC-ERR: atom 45 GLU 3HG not found in molecular structure %READC-ERR: atom 45 GLU QG not found in molecular structure %READC-ERR: atom 46 LYS 2HB not found in molecular structure %READC-ERR: atom 46 LYS 3HB not found in molecular structure %READC-ERR: atom 46 LYS QB not found in molecular structure %READC-ERR: atom 46 LYS 2HG not found in molecular structure %READC-ERR: atom 46 LYS 3HG not found in molecular structure %READC-ERR: atom 46 LYS QG not found in molecular structure %READC-ERR: atom 46 LYS 2HD not found in molecular structure %READC-ERR: atom 46 LYS 3HD not found in molecular structure %READC-ERR: atom 46 LYS QD not found in molecular structure %READC-ERR: atom 46 LYS 2HE not found in molecular structure %READC-ERR: atom 46 LYS 3HE not found in molecular structure %READC-ERR: atom 46 LYS QE not found in molecular structure %READC-ERR: atom 46 LYS 1HZ not found in molecular structure %READC-ERR: atom 46 LYS 2HZ not found in molecular structure %READC-ERR: atom 46 LYS 3HZ not found in molecular structure %READC-ERR: atom 46 LYS QZ not found in molecular structure %READC-ERR: atom 47 GLU 2HB not found in molecular structure %READC-ERR: atom 47 GLU 3HB not found in molecular structure %READC-ERR: atom 47 GLU QB not found in molecular structure %READC-ERR: atom 47 GLU 2HG not found in molecular structure %READC-ERR: atom 47 GLU 3HG not found in molecular structure %READC-ERR: atom 47 GLU QG not found in molecular structure %READC-ERR: atom 48 ASN 2HB not found in molecular structure %READC-ERR: atom 48 ASN 3HB not found in molecular structure %READC-ERR: atom 48 ASN QB not found in molecular structure %READC-ERR: atom 48 ASN 1HD2 not found in molecular structure %READC-ERR: atom 48 ASN 2HD2 not found in molecular structure %READC-ERR: atom 48 ASN QD2 not found in molecular structure %READC-ERR: atom 49 GLY 1HA not found in molecular structure %READC-ERR: atom 49 GLY 2HA not found in molecular structure %READC-ERR: atom 49 GLY QA not found in molecular structure %READC-ERR: atom 50 PRO 2HB not found in molecular structure %READC-ERR: atom 50 PRO 3HB not found in molecular structure %READC-ERR: atom 50 PRO QB not found in molecular structure %READC-ERR: atom 50 PRO 2HG not found in molecular structure %READC-ERR: atom 50 PRO 3HG not found in molecular structure %READC-ERR: atom 50 PRO QG not found in molecular structure %READC-ERR: atom 50 PRO 2HD not found in molecular structure %READC-ERR: atom 50 PRO 3HD not found in molecular structure %READC-ERR: atom 50 PRO QD not found in molecular structure %READC-ERR: atom 51 LYS 2HB not found in molecular structure %READC-ERR: atom 51 LYS 3HB not found in molecular structure %READC-ERR: atom 51 LYS QB not found in molecular structure %READC-ERR: atom 51 LYS 2HG not found in molecular structure %READC-ERR: atom 51 LYS 3HG not found in molecular structure %READC-ERR: atom 51 LYS QG not found in molecular structure %READC-ERR: atom 51 LYS 2HD not found in molecular structure %READC-ERR: atom 51 LYS 3HD not found in molecular structure %READC-ERR: atom 51 LYS QD not found in molecular structure %READC-ERR: atom 51 LYS 2HE not found in molecular structure %READC-ERR: atom 51 LYS 3HE not found in molecular structure %READC-ERR: atom 51 LYS QE not found in molecular structure %READC-ERR: atom 51 LYS 1HZ not found in molecular structure %READC-ERR: atom 51 LYS 2HZ not found in molecular structure %READC-ERR: atom 51 LYS 3HZ not found in molecular structure %READC-ERR: atom 51 LYS QZ not found in molecular structure %READC-ERR: atom 52 THR QG2 not found in molecular structure %READC-ERR: atom 52 THR 1HG2 not found in molecular structure %READC-ERR: atom 52 THR 2HG2 not found in molecular structure %READC-ERR: atom 52 THR 3HG2 not found in molecular structure %READC-ERR: atom 53 VAL QG1 not found in molecular structure %READC-ERR: atom 53 VAL QG2 not found in molecular structure %READC-ERR: atom 53 VAL 1HG1 not found in molecular structure %READC-ERR: atom 53 VAL 2HG1 not found in molecular structure %READC-ERR: atom 53 VAL 3HG1 not found in molecular structure %READC-ERR: atom 53 VAL 1HG2 not found in molecular structure %READC-ERR: atom 53 VAL 2HG2 not found in molecular structure %READC-ERR: atom 53 VAL 3HG2 not found in molecular structure %READC-ERR: atom 53 VAL QQG not found in molecular structure %READC-ERR: atom 54 LYS 2HB not found in molecular structure %READC-ERR: atom 54 LYS 3HB not found in molecular structure %READC-ERR: atom 54 LYS QB not found in molecular structure %READC-ERR: atom 54 LYS 2HG not found in molecular structure %READC-ERR: atom 54 LYS 3HG not found in molecular structure %READC-ERR: atom 54 LYS QG not found in molecular structure %READC-ERR: atom 54 LYS 2HD not found in molecular structure %READC-ERR: atom 54 LYS 3HD not found in molecular structure %READC-ERR: atom 54 LYS QD not found in molecular structure %READC-ERR: atom 54 LYS 2HE not found in molecular structure %READC-ERR: atom 54 LYS 3HE not found in molecular structure %READC-ERR: atom 54 LYS QE not found in molecular structure %READC-ERR: atom 54 LYS 1HZ not found in molecular structure %READC-ERR: atom 54 LYS 2HZ not found in molecular structure %READC-ERR: atom 54 LYS 3HZ not found in molecular structure %READC-ERR: atom 54 LYS QZ not found in molecular structure %READC-ERR: atom 55 GLU 2HB not found in molecular structure %READC-ERR: atom 55 GLU 3HB not found in molecular structure %READC-ERR: atom 55 GLU QB not found in molecular structure %READC-ERR: atom 55 GLU 2HG not found in molecular structure %READC-ERR: atom 55 GLU 3HG not found in molecular structure %READC-ERR: atom 55 GLU QG not found in molecular structure %READC-ERR: atom 56 VAL QG1 not found in molecular structure %READC-ERR: atom 56 VAL QG2 not found in molecular structure %READC-ERR: atom 56 VAL 1HG1 not found in molecular structure %READC-ERR: atom 56 VAL 2HG1 not found in molecular structure %READC-ERR: atom 56 VAL 3HG1 not found in molecular structure %READC-ERR: atom 56 VAL 1HG2 not found in molecular structure %READC-ERR: atom 56 VAL 2HG2 not found in molecular structure %READC-ERR: atom 56 VAL 3HG2 not found in molecular structure %READC-ERR: atom 56 VAL QQG not found in molecular structure %READC-ERR: atom 57 LYS 2HB not found in molecular structure %READC-ERR: atom 57 LYS 3HB not found in molecular structure %READC-ERR: atom 57 LYS QB not found in molecular structure %READC-ERR: atom 57 LYS 2HG not found in molecular structure %READC-ERR: atom 57 LYS 3HG not found in molecular structure %READC-ERR: atom 57 LYS QG not found in molecular structure %READC-ERR: atom 57 LYS 2HD not found in molecular structure %READC-ERR: atom 57 LYS 3HD not found in molecular structure %READC-ERR: atom 57 LYS QD not found in molecular structure %READC-ERR: atom 57 LYS 2HE not found in molecular structure %READC-ERR: atom 57 LYS 3HE not found in molecular structure %READC-ERR: atom 57 LYS QE not found in molecular structure %READC-ERR: atom 57 LYS 1HZ not found in molecular structure %READC-ERR: atom 57 LYS 2HZ not found in molecular structure %READC-ERR: atom 57 LYS 3HZ not found in molecular structure %READC-ERR: atom 57 LYS QZ not found in molecular structure %READC-ERR: atom 58 LEU 2HB not found in molecular structure %READC-ERR: atom 58 LEU 3HB not found in molecular structure %READC-ERR: atom 58 LEU QB not found in molecular structure %READC-ERR: atom 58 LEU QD1 not found in molecular structure %READC-ERR: atom 58 LEU QD2 not found in molecular structure %READC-ERR: atom 58 LEU 1HD1 not found in molecular structure %READC-ERR: atom 58 LEU 2HD1 not found in molecular structure %READC-ERR: atom 58 LEU 3HD1 not found in molecular structure %READC-ERR: atom 58 LEU 1HD2 not found in molecular structure %READC-ERR: atom 58 LEU 2HD2 not found in molecular structure %READC-ERR: atom 58 LEU 3HD2 not found in molecular structure %READC-ERR: atom 58 LEU QQD not found in molecular structure %READC-ERR: atom 59 ILE QG2 not found in molecular structure %READC-ERR: atom 59 ILE 1HG2 not found in molecular structure %READC-ERR: atom 59 ILE 2HG2 not found in molecular structure %READC-ERR: atom 59 ILE 3HG2 not found in molecular structure %READC-ERR: atom 59 ILE 2HG1 not found in molecular structure %READC-ERR: atom 59 ILE 3HG1 not found in molecular structure %READC-ERR: atom 59 ILE QG1 not found in molecular structure %READC-ERR: atom 59 ILE QD1 not found in molecular structure %READC-ERR: atom 59 ILE 1HD1 not found in molecular structure %READC-ERR: atom 59 ILE 2HD1 not found in molecular structure %READC-ERR: atom 59 ILE 3HD1 not found in molecular structure %READC-ERR: atom 60 SER 2HB not found in molecular structure %READC-ERR: atom 60 SER 3HB not found in molecular structure %READC-ERR: atom 60 SER QB not found in molecular structure %READC-ERR: atom 61 ALA QB not found in molecular structure %READC-ERR: atom 61 ALA 1HB not found in molecular structure %READC-ERR: atom 61 ALA 2HB not found in molecular structure %READC-ERR: atom 61 ALA 3HB not found in molecular structure %READC-ERR: atom 62 GLY 1HA not found in molecular structure %READC-ERR: atom 62 GLY 2HA not found in molecular structure %READC-ERR: atom 62 GLY QA not found in molecular structure %READC-ERR: atom 63 LYS 2HB not found in molecular structure %READC-ERR: atom 63 LYS 3HB not found in molecular structure %READC-ERR: atom 63 LYS QB not found in molecular structure %READC-ERR: atom 63 LYS 2HG not found in molecular structure %READC-ERR: atom 63 LYS 3HG not found in molecular structure %READC-ERR: atom 63 LYS QG not found in molecular structure %READC-ERR: atom 63 LYS 2HD not found in molecular structure %READC-ERR: atom 63 LYS 3HD not found in molecular structure %READC-ERR: atom 63 LYS QD not found in molecular structure %READC-ERR: atom 63 LYS 2HE not found in molecular structure %READC-ERR: atom 63 LYS 3HE not found in molecular structure %READC-ERR: atom 63 LYS QE not found in molecular structure %READC-ERR: atom 63 LYS 1HZ not found in molecular structure %READC-ERR: atom 63 LYS 2HZ not found in molecular structure %READC-ERR: atom 63 LYS 3HZ not found in molecular structure %READC-ERR: atom 63 LYS QZ not found in molecular structure %READC-ERR: atom 64 VAL QG1 not found in molecular structure %READC-ERR: atom 64 VAL QG2 not found in molecular structure %READC-ERR: atom 64 VAL 1HG1 not found in molecular structure %READC-ERR: atom 64 VAL 2HG1 not found in molecular structure %READC-ERR: atom 64 VAL 3HG1 not found in molecular structure %READC-ERR: atom 64 VAL 1HG2 not found in molecular structure %READC-ERR: atom 64 VAL 2HG2 not found in molecular structure %READC-ERR: atom 64 VAL 3HG2 not found in molecular structure %READC-ERR: atom 64 VAL QQG not found in molecular structure %READC-ERR: atom 65 LEU 2HB not found in molecular structure %READC-ERR: atom 65 LEU 3HB not found in molecular structure %READC-ERR: atom 65 LEU QB not found in molecular structure %READC-ERR: atom 65 LEU QD1 not found in molecular structure %READC-ERR: atom 65 LEU QD2 not found in molecular structure %READC-ERR: atom 65 LEU 1HD1 not found in molecular structure %READC-ERR: atom 65 LEU 2HD1 not found in molecular structure %READC-ERR: atom 65 LEU 3HD1 not found in molecular structure %READC-ERR: atom 65 LEU 1HD2 not found in molecular structure %READC-ERR: atom 65 LEU 2HD2 not found in molecular structure %READC-ERR: atom 65 LEU 3HD2 not found in molecular structure %READC-ERR: atom 65 LEU QQD not found in molecular structure %READC-ERR: atom 66 GLU 2HB not found in molecular structure %READC-ERR: atom 66 GLU 3HB not found in molecular structure %READC-ERR: atom 66 GLU QB not found in molecular structure %READC-ERR: atom 66 GLU 2HG not found in molecular structure %READC-ERR: atom 66 GLU 3HG not found in molecular structure %READC-ERR: atom 66 GLU QG not found in molecular structure %READC-ERR: atom 67 ASN 2HB not found in molecular structure %READC-ERR: atom 67 ASN 3HB not found in molecular structure %READC-ERR: atom 67 ASN QB not found in molecular structure %READC-ERR: atom 67 ASN 1HD2 not found in molecular structure %READC-ERR: atom 67 ASN 2HD2 not found in molecular structure %READC-ERR: atom 67 ASN QD2 not found in molecular structure %READC-ERR: atom 68 SER 2HB not found in molecular structure %READC-ERR: atom 68 SER 3HB not found in molecular structure %READC-ERR: atom 68 SER QB not found in molecular structure %READC-ERR: atom 69 LYS 2HB not found in molecular structure %READC-ERR: atom 69 LYS 3HB not found in molecular structure %READC-ERR: atom 69 LYS QB not found in molecular structure %READC-ERR: atom 69 LYS 2HG not found in molecular structure %READC-ERR: atom 69 LYS 3HG not found in molecular structure %READC-ERR: atom 69 LYS QG not found in molecular structure %READC-ERR: atom 69 LYS 2HD not found in molecular structure %READC-ERR: atom 69 LYS 3HD not found in molecular structure %READC-ERR: atom 69 LYS QD not found in molecular structure %READC-ERR: atom 69 LYS 2HE not found in molecular structure %READC-ERR: atom 69 LYS 3HE not found in molecular structure %READC-ERR: atom 69 LYS QE not found in molecular structure %READC-ERR: atom 69 LYS 1HZ not found in molecular structure %READC-ERR: atom 69 LYS 2HZ not found in molecular structure %READC-ERR: atom 69 LYS 3HZ not found in molecular structure %READC-ERR: atom 69 LYS QZ not found in molecular structure %READC-ERR: atom 70 THR QG2 not found in molecular structure %READC-ERR: atom 70 THR 1HG2 not found in molecular structure %READC-ERR: atom 70 THR 2HG2 not found in molecular structure %READC-ERR: atom 70 THR 3HG2 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 TYR 2HB not found in molecular structure %READC-ERR: atom 74 TYR 3HB not found in molecular structure %READC-ERR: atom 74 TYR QB not found in molecular structure %READC-ERR: atom 74 TYR QD not found in molecular structure %READC-ERR: atom 74 TYR QE not found in molecular structure %READC-ERR: atom 74 TYR QR not found in molecular structure %READC-ERR: atom 75 ARG 2HB not found in molecular structure %READC-ERR: atom 75 ARG 3HB not found in molecular structure %READC-ERR: atom 75 ARG QB not found in molecular structure %READC-ERR: atom 75 ARG 2HG not found in molecular structure %READC-ERR: atom 75 ARG 3HG not found in molecular structure %READC-ERR: atom 75 ARG QG not found in molecular structure %READC-ERR: atom 75 ARG 2HD not found in molecular structure %READC-ERR: atom 75 ARG 3HD not found in molecular structure %READC-ERR: atom 75 ARG QD not found in molecular structure %READC-ERR: atom 75 ARG 1HH1 not found in molecular structure %READC-ERR: atom 75 ARG 2HH1 not found in molecular structure %READC-ERR: atom 75 ARG QH1 not found in molecular structure %READC-ERR: atom 75 ARG 1HH2 not found in molecular structure %READC-ERR: atom 75 ARG 2HH2 not found in molecular structure %READC-ERR: atom 75 ARG QH2 not found in molecular structure %READC-ERR: atom 76 SER 2HB not found in molecular structure %READC-ERR: atom 76 SER 3HB not found in molecular structure %READC-ERR: atom 76 SER QB not found in molecular structure %READC-ERR: atom 77 PRO 2HB not found in molecular structure %READC-ERR: atom 77 PRO 3HB not found in molecular structure %READC-ERR: atom 77 PRO QB not found in molecular structure %READC-ERR: atom 77 PRO 2HG not found in molecular structure %READC-ERR: atom 77 PRO 3HG not found in molecular structure %READC-ERR: atom 77 PRO QG not found in molecular structure %READC-ERR: atom 77 PRO 2HD not found in molecular structure %READC-ERR: atom 77 PRO 3HD not found in molecular structure %READC-ERR: atom 77 PRO QD not found in molecular structure %READC-ERR: atom 78 VAL QG1 not found in molecular structure %READC-ERR: atom 78 VAL QG2 not found in molecular structure %READC-ERR: atom 78 VAL 1HG1 not found in molecular structure %READC-ERR: atom 78 VAL 2HG1 not found in molecular structure %READC-ERR: atom 78 VAL 3HG1 not found in molecular structure %READC-ERR: atom 78 VAL 1HG2 not found in molecular structure %READC-ERR: atom 78 VAL 2HG2 not found in molecular structure %READC-ERR: atom 78 VAL 3HG2 not found in molecular structure %READC-ERR: atom 78 VAL QQG not found in molecular structure %READC-ERR: atom 79 SER 2HB not found in molecular structure %READC-ERR: atom 79 SER 3HB not found in molecular structure %READC-ERR: atom 79 SER QB not found in molecular structure %READC-ERR: atom 80 ASN 2HB not found in molecular structure %READC-ERR: atom 80 ASN 3HB not found in molecular structure %READC-ERR: atom 80 ASN QB not found in molecular structure %READC-ERR: atom 80 ASN 1HD2 not found in molecular structure %READC-ERR: atom 80 ASN 2HD2 not found in molecular structure %READC-ERR: atom 80 ASN QD2 not found in molecular structure %READC-ERR: atom 81 LEU 2HB not found in molecular structure %READC-ERR: atom 81 LEU 3HB not found in molecular structure %READC-ERR: atom 81 LEU QB not found in molecular structure %READC-ERR: atom 81 LEU QD1 not found in molecular structure %READC-ERR: atom 81 LEU QD2 not found in molecular structure %READC-ERR: atom 81 LEU 1HD1 not found in molecular structure %READC-ERR: atom 81 LEU 2HD1 not found in molecular structure %READC-ERR: atom 81 LEU 3HD1 not found in molecular structure %READC-ERR: atom 81 LEU 1HD2 not found in molecular structure %READC-ERR: atom 81 LEU 2HD2 not found in molecular structure %READC-ERR: atom 81 LEU 3HD2 not found in molecular structure %READC-ERR: atom 81 LEU QQD not found in molecular structure %READC-ERR: atom 82 ALA QB not found in molecular structure %READC-ERR: atom 82 ALA 1HB not found in molecular structure %READC-ERR: atom 82 ALA 2HB not found in molecular structure %READC-ERR: atom 82 ALA 3HB not found in molecular structure %READC-ERR: atom 83 GLY 1HA not found in molecular structure %READC-ERR: atom 83 GLY 2HA not found in molecular structure %READC-ERR: atom 83 GLY QA not found in molecular structure %READC-ERR: atom 84 ALA QB not found in molecular structure %READC-ERR: atom 84 ALA 1HB not found in molecular structure %READC-ERR: atom 84 ALA 2HB not found in molecular structure %READC-ERR: atom 84 ALA 3HB not found in molecular structure %READC-ERR: atom 85 VAL QG1 not found in molecular structure %READC-ERR: atom 85 VAL QG2 not found in molecular structure %READC-ERR: atom 85 VAL 1HG1 not found in molecular structure %READC-ERR: atom 85 VAL 2HG1 not found in molecular structure %READC-ERR: atom 85 VAL 3HG1 not found in molecular structure %READC-ERR: atom 85 VAL 1HG2 not found in molecular structure %READC-ERR: atom 85 VAL 2HG2 not found in molecular structure %READC-ERR: atom 85 VAL 3HG2 not found in molecular structure %READC-ERR: atom 85 VAL QQG not found in molecular structure %READC-ERR: atom 86 THR QG2 not found in molecular structure %READC-ERR: atom 86 THR 1HG2 not found in molecular structure %READC-ERR: atom 86 THR 2HG2 not found in molecular structure %READC-ERR: atom 86 THR 3HG2 not found in molecular structure %READC-ERR: atom 87 THR QG2 not found in molecular structure %READC-ERR: atom 87 THR 1HG2 not found in molecular structure %READC-ERR: atom 87 THR 2HG2 not found in molecular structure %READC-ERR: atom 87 THR 3HG2 not found in molecular structure %READC-ERR: atom 88 MET 2HB not found in molecular structure %READC-ERR: atom 88 MET 3HB not found in molecular structure %READC-ERR: atom 88 MET QB not found in molecular structure %READC-ERR: atom 88 MET 2HG not found in molecular structure %READC-ERR: atom 88 MET 3HG not found in molecular structure %READC-ERR: atom 88 MET QG not found in molecular structure %READC-ERR: atom 88 MET QE not found in molecular structure %READC-ERR: atom 88 MET 1HE not found in molecular structure %READC-ERR: atom 88 MET 2HE not found in molecular structure %READC-ERR: atom 88 MET 3HE not found in molecular structure %READC-ERR: atom 89 HIS 2HB not found in molecular structure %READC-ERR: atom 89 HIS 3HB not found in molecular structure %READC-ERR: atom 89 HIS QB not found in molecular structure %READC-ERR: atom 90 VAL QG1 not found in molecular structure %READC-ERR: atom 90 VAL QG2 not found in molecular structure %READC-ERR: atom 90 VAL 1HG1 not found in molecular structure %READC-ERR: atom 90 VAL 2HG1 not found in molecular structure %READC-ERR: atom 90 VAL 3HG1 not found in molecular structure %READC-ERR: atom 90 VAL 1HG2 not found in molecular structure %READC-ERR: atom 90 VAL 2HG2 not found in molecular structure %READC-ERR: atom 90 VAL 3HG2 not found in molecular structure %READC-ERR: atom 90 VAL QQG not found in molecular structure %READC-ERR: atom 91 ILE QG2 not found in molecular structure %READC-ERR: atom 91 ILE 1HG2 not found in molecular structure %READC-ERR: atom 91 ILE 2HG2 not found in molecular structure %READC-ERR: atom 91 ILE 3HG2 not found in molecular structure %READC-ERR: atom 91 ILE 2HG1 not found in molecular structure %READC-ERR: atom 91 ILE 3HG1 not found in molecular structure %READC-ERR: atom 91 ILE QG1 not found in molecular structure %READC-ERR: atom 91 ILE QD1 not found in molecular structure %READC-ERR: atom 91 ILE 1HD1 not found in molecular structure %READC-ERR: atom 91 ILE 2HD1 not found in molecular structure %READC-ERR: atom 91 ILE 3HD1 not found in molecular structure %READC-ERR: atom 92 ILE QG2 not found in molecular structure %READC-ERR: atom 92 ILE 1HG2 not found in molecular structure %READC-ERR: atom 92 ILE 2HG2 not found in molecular structure %READC-ERR: atom 92 ILE 3HG2 not found in molecular structure %READC-ERR: atom 92 ILE 2HG1 not found in molecular structure %READC-ERR: atom 92 ILE 3HG1 not found in molecular structure %READC-ERR: atom 92 ILE QG1 not found in molecular structure %READC-ERR: atom 92 ILE QD1 not found in molecular structure %READC-ERR: atom 92 ILE 1HD1 not found in molecular structure %READC-ERR: atom 92 ILE 2HD1 not found in molecular structure %READC-ERR: atom 92 ILE 3HD1 not found in molecular structure %READC-ERR: atom 93 GLN 2HB not found in molecular structure %READC-ERR: atom 93 GLN 3HB not found in molecular structure %READC-ERR: atom 93 GLN QB not found in molecular structure %READC-ERR: atom 93 GLN 2HG not found in molecular structure %READC-ERR: atom 93 GLN 3HG not found in molecular structure %READC-ERR: atom 93 GLN QG not found in molecular structure %READC-ERR: atom 93 GLN 1HE2 not found in molecular structure %READC-ERR: atom 93 GLN 2HE2 not found in molecular structure %READC-ERR: atom 93 GLN QE2 not found in molecular structure %READC-ERR: atom 94 ALA QB not found in molecular structure %READC-ERR: atom 94 ALA 1HB not found in molecular structure %READC-ERR: atom 94 ALA 2HB not found in molecular structure %READC-ERR: atom 94 ALA 3HB not found in molecular structure %READC-ERR: atom 95 PRO 2HB not found in molecular structure %READC-ERR: atom 95 PRO 3HB not found in molecular structure %READC-ERR: atom 95 PRO QB not found in molecular structure %READC-ERR: atom 95 PRO 2HG not found in molecular structure %READC-ERR: atom 95 PRO 3HG not found in molecular structure %READC-ERR: atom 95 PRO QG not found in molecular structure %READC-ERR: atom 95 PRO 2HD not found in molecular structure %READC-ERR: atom 95 PRO 3HD not found in molecular structure %READC-ERR: atom 95 PRO QD not found in molecular structure %READC-ERR: atom 96 VAL QG1 not found in molecular structure %READC-ERR: atom 96 VAL QG2 not found in molecular structure %READC-ERR: atom 96 VAL 1HG1 not found in molecular structure %READC-ERR: atom 96 VAL 2HG1 not found in molecular structure %READC-ERR: atom 96 VAL 3HG1 not found in molecular structure %READC-ERR: atom 96 VAL 1HG2 not found in molecular structure %READC-ERR: atom 96 VAL 2HG2 not found in molecular structure %READC-ERR: atom 96 VAL 3HG2 not found in molecular structure %READC-ERR: atom 96 VAL QQG not found in molecular structure %READC-ERR: atom 97 THR QG2 not found in molecular structure %READC-ERR: atom 97 THR 1HG2 not found in molecular structure %READC-ERR: atom 97 THR 2HG2 not found in molecular structure %READC-ERR: atom 97 THR 3HG2 not found in molecular structure %READC-ERR: atom 98 GLU 2HB not found in molecular structure %READC-ERR: atom 98 GLU 3HB not found in molecular structure %READC-ERR: atom 98 GLU QB not found in molecular structure %READC-ERR: atom 98 GLU 2HG not found in molecular structure %READC-ERR: atom 98 GLU 3HG not found in molecular structure %READC-ERR: atom 98 GLU QG not found in molecular structure %READC-ERR: atom 99 LYS 2HB not found in molecular structure %READC-ERR: atom 99 LYS 3HB not found in molecular structure %READC-ERR: atom 99 LYS QB not found in molecular structure %READC-ERR: atom 99 LYS 2HG not found in molecular structure %READC-ERR: atom 99 LYS 3HG not found in molecular structure %READC-ERR: atom 99 LYS QG not found in molecular structure %READC-ERR: atom 99 LYS 2HD not found in molecular structure %READC-ERR: atom 99 LYS 3HD not found in molecular structure %READC-ERR: atom 99 LYS QD not found in molecular structure %READC-ERR: atom 99 LYS 2HE not found in molecular structure %READC-ERR: atom 99 LYS 3HE not found in molecular structure %READC-ERR: atom 99 LYS QE not found in molecular structure %READC-ERR: atom 99 LYS 1HZ not found in molecular structure %READC-ERR: atom 99 LYS 2HZ not found in molecular structure %READC-ERR: atom 99 LYS 3HZ not found in molecular structure %READC-ERR: atom 99 LYS QZ not found in molecular structure %READC-ERR: atom 100 GLU 2HB not found in molecular structure %READC-ERR: atom 100 GLU 3HB not found in molecular structure %READC-ERR: atom 100 GLU QB not found in molecular structure %READC-ERR: atom 100 GLU 2HG not found in molecular structure %READC-ERR: atom 100 GLU 3HG not found in molecular structure %READC-ERR: atom 100 GLU QG not found in molecular structure %READC-ERR: atom 101 LYS 2HB not found in molecular structure %READC-ERR: atom 101 LYS 3HB not found in molecular structure %READC-ERR: atom 101 LYS QB not found in molecular structure %READC-ERR: atom 101 LYS 2HG not found in molecular structure %READC-ERR: atom 101 LYS 3HG not found in molecular structure %READC-ERR: atom 101 LYS QG not found in molecular structure %READC-ERR: atom 101 LYS 2HD not found in molecular structure %READC-ERR: atom 101 LYS 3HD not found in molecular structure %READC-ERR: atom 101 LYS QD not found in molecular structure %READC-ERR: atom 101 LYS 2HE not found in molecular structure %READC-ERR: atom 101 LYS 3HE not found in molecular structure %READC-ERR: atom 101 LYS QE not found in molecular structure %READC-ERR: atom 101 LYS 1HZ not found in molecular structure %READC-ERR: atom 101 LYS 2HZ not found in molecular structure %READC-ERR: atom 101 LYS 3HZ not found in molecular structure %READC-ERR: atom 101 LYS QZ not found in molecular structure %READC-ERR: atom 101 LYS O not found in molecular structure COOR>END CNSsolve>END %CNS-ERR: "END" not allowed. "STOP" terminates program 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 ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1586 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 539 atoms have been selected out of 1586 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 809 atoms have been selected out of 1586 SHOW: sum over selected elements = 809.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 809.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 777 atoms have been selected out of 1586 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 809 atoms have been selected out of 1586 SHOW: sum over selected elements = 809.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 809.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 101 atoms have been selected out of 1586 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 1.267300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.26730 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 0.668900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.668900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -1.771200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.77120 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 18.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 5.264571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.26457 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -1.627000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.62700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -1.947143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.94714 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 28.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.527091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.52709 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.501000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.50100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.044455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.04445 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 43.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 11.899400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8994 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -4.213600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.21360 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -3.586500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.58650 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 59.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 11.159313 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1593 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -5.686812 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.68681 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -7.032813 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.03281 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 77.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 12.947400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.9474 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -0.943500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.943500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -10.037400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.0374 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 91.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.597273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.5973 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.364909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.36491 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.017364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.0174 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 108.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.439909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.43991 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.752727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.75273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -16.826091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.8261 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 127.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 5.095364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.09536 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.497909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.49791 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.912636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.9126 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 142.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.208364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.20836 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.482636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.48264 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -18.774455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.7745 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 161.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.718364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.71836 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.635273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.63527 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -19.367182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.3672 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 183.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -2.001944 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.00194 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -7.302778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.30278 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -20.669167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.6692 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 203.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -6.701643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.70164 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -1.800786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.80079 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -24.052071 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.0521 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 227.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.359455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.35945 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -6.239364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.23936 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -23.615545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.6155 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 246.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.194091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.1941 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.819182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.81918 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -27.898727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.8987 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 260.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -14.584800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.5848 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -5.316200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.31620 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -25.127900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.1279 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 272.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -12.403600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.4036 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -2.418800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.41880 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -22.886600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.8866 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 279.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -11.739333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.7393 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -4.801222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.80122 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -20.588778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.5888 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 290.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -8.920600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.92060 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -3.689800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.68980 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -18.045400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0454 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 302.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.854455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.85445 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.191909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.19191 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.383182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.3832 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 321.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -4.241200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.24120 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -6.292800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.29280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -14.295600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.2956 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 328.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -1.216625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.21663 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -4.077750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.07775 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -13.698125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.6981 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 342.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.563273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.56327 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.498455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.49845 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.587273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.5873 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 364.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 5.746571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.74657 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -6.260714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.26071 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -13.373571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.3736 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 374.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 5.628778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.62878 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -7.249167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.24917 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -17.071778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.0718 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 394.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 11.441375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4414 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -7.566125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.56613 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -16.650250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.6503 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 408.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.718500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.7185 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -5.147700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.14770 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -20.031500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0315 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 420.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 15.152286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.1523 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -9.175714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.17571 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -19.226429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.2264 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 430.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.639727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.6397 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -10.671636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.6716 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -19.068545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.0685 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 444.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.320545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.3205 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.894091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.8941 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -22.328545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.3285 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 458.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 8.270000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.27000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -12.090300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.0903 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -24.931300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.9313 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 474.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 7.597444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.59744 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -16.392556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.3926 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -23.895667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.8957 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 485.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 6.731714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.73171 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -14.906714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9067 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -20.520857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.5209 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 495.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.303909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.30391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.481818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4818 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -21.781818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.7818 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 514.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 2.988091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.98809 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.858909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.8589 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -24.876455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.8765 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 536.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 2.988636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.98864 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.950818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.9508 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -21.063909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.0639 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 551.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.783091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.78309 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.190636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.1906 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -18.078818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0788 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 565.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -1.570200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.57020 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -13.542900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.5429 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -20.844300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.8443 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.842636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.84264 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.731727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.7317 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -21.420000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.4200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -1.982556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.98256 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -18.180889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.1809 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -16.903222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.9032 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 611.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.021636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.02164 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.160182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.1602 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -15.935727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.9357 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 626.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = -8.166818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.16682 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = -14.965864 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9659 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = -21.246273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.2463 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 650.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -9.898875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.89888 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -17.575000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.5750 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -18.088375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0884 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 664.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -7.720714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.72071 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -23.264143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.2641 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -17.972429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.9724 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 688.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.410273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.4103 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -22.055909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.0559 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -16.473545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.4735 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 703.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.550636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.5506 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -18.019182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.0192 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -20.742818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.7428 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 725.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -16.482273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.4823 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -21.409818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.4098 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -21.932091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.9321 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 740.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -15.901000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.9010 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -20.790700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.7907 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -26.988000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.9880 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 754.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -12.181000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.1810 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -19.406400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.4064 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -26.121000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.1210 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 761.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -9.251625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.25162 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -17.292250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.2923 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -25.814000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.8140 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 775.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -6.116818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.11682 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -20.322545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.3225 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -23.147636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.1476 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 797.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.372091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.37209 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -19.994364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.9944 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -26.527273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.5273 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 811.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -0.277500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.277500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -17.162100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.1621 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -27.422300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.4223 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 827.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.196273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.19627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -19.550364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.5504 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -31.289000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.2890 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 849.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.891091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.89109 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.608545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.6085 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -29.638455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.6385 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 864.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -3.596600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.59660 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -13.874500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.8745 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -27.501500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.5015 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 880.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.256182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.25618 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.986000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.9860 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -31.120091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.1201 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 902.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.144727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.14473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.312000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.31200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -27.629818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.6298 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 921.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.538364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.538364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.668636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.66864 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -30.749636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.7496 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 940.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 3.543222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.54322 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -2.353667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.35367 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -29.308333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.3083 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 2.869857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.86986 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 0.358857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.358857 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -31.544000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.5440 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 961.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 2.131800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.13180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -1.653800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.65380 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -34.064200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.0642 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 968.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 5.624273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.62427 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.735545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.73555 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -34.236818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.2368 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 990.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.654400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.65440 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -7.949300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.94930 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -33.994100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.9941 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1006.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 5.804545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.80455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -8.461000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.46100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -29.732636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.7326 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1025.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.155364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.15536 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.873273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8733 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -31.601545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.6015 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1040.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.820200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.82020 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -15.263500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2635 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -28.554300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.5543 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1054.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 11.236889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.2369 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -15.989000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.9890 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -29.316000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.3160 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.275091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.2751 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -12.460364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4604 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -29.067000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.0670 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1087.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.879636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8796 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -10.420273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.4203 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -24.764000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.7640 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1101.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 11.935100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9351 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -6.929200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.92920 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -23.271400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.2714 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1117.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.054909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0549 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -6.403818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.40382 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -24.138455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.1385 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1139.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 15.598100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.5981 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -7.867400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.86740 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -28.192100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.1921 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1151.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 11.331105 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.3311 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = -5.959211 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.95921 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = -29.608842 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.6088 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1172.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 13.581143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5811 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -1.091714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.09171 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -24.285071 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.2851 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1196.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 17.531667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.5317 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 0.154222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.154222 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -25.570667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.5707 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1207.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 20.792250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.7923 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -1.199375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.19938 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -24.313375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.3134 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1221.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 22.640100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.6401 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 0.120500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.120500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -20.916200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.9162 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1237.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 18.333444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.3334 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 0.138000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.138000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -19.976111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.9761 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1248.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.746600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.7466 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 3.158500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.15850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -16.825700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.8257 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.826636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.8266 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.841909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.841909 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.679182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.6792 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1281.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 12.656000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.6560 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 2.457286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.45729 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -13.411857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.4119 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 8.949200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.94920 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 3.066000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.06600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -13.119400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.1194 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1298.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 7.064286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.06429 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 2.976286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.97629 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -15.564571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.5646 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1308.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 3.245800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.24580 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 2.148900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.14890 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -16.621800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.6218 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1324.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.963636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.96364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.092091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.920909E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -20.307182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.3072 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1338.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.181091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.181091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.739000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.739000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -22.398364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.3984 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1352.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 1.069100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.06910 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -3.226800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.22680 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -24.469100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.4691 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1369.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -1.812500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.81250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -1.675813 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.67581 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -28.077938 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.0779 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -4.134200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.13420 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -7.098800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.09880 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -27.271600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.2716 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1403.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.018727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.01873 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.000273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.00027 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -31.114909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.1149 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1422.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.004000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.00400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -10.889636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.8896 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -29.682727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.6827 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1441.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -8.163727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.16373 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.283727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.2837 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -33.508818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.5088 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1458.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -11.127143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.1271 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -16.661571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.6616 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -32.608571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.6086 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1468.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -11.237500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.2375 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -20.204000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.2040 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -33.468375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.4684 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1482.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -13.071500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.0715 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -21.809200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.8092 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -36.954500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.9545 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1498.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.297091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.2971 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -21.650455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.6505 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -35.732818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.7328 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1512.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -16.228909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.2289 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -26.367091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.3671 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -34.838545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.8385 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1527.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.921182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.9212 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -26.510545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.5105 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -30.145182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.1452 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1549.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -22.876364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -22.8764 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -28.146091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.1461 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -29.086364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.0864 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1564.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -21.135800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.1358 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -26.124100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.1241 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -24.792400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.7924 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1586 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> evaluate ($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: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 809 atoms have been selected out of 1586 SELRPN: 1586 atoms have been selected out of 1586 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= 2427 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 809 exclusions and 0 interactions(1-4) %atoms " -7 -GLN -HG2 " and " -7 -GLN -HE21" only 0.09 A apart %atoms " -10 -ILE -HD12" and " -10 -ILE -HD13" only 0.09 A apart %atoms " -34 -LEU -HD11" and " -34 -LEU -HD23" only 0.09 A apart %atoms " -35 -LYS -HE2 " and " -35 -LYS -HZ3 " only 0.04 A apart %atoms " -38 -VAL -HN " and " -38 -VAL -HG12" only 0.10 A apart %atoms " -42 -TRP -HB1 " and " -42 -TRP -HD1 " only 0.07 A apart %atoms " -45 -GLU -HB1 " and " -45 -GLU -HB2 " only 0.09 A apart %atoms " -46 -LYS -HA " and " -46 -LYS -HZ1 " only 0.09 A apart %atoms " -50 -PRO -HA " and " -50 -PRO -HG1 " only 0.10 A apart %atoms " -51 -LYS -HD1 " and " -51 -LYS -HD2 " only 0.09 A apart %atoms " -53 -VAL -CB " and " -53 -VAL -HG22" only 0.04 A apart %atoms " -64 -VAL -HG21" and " -64 -VAL -HG23" only 0.05 A apart %atoms " -68 -SER -HA " and " -68 -SER -HB1 " only 0.08 A apart %atoms " -76 -SER -HB1 " and " -76 -SER -HB2 " only 0.08 A apart %atoms " -93 -GLN -HG2 " and " -93 -GLN -HE21" only 0.06 A apart NBONDS: found 97284 intra-atom interactions NBONDS: found 15 nonbonded violations %atoms " -8 -LEU -HG " and " -8 -LEU -HD23" only 0.07 A apart %atoms " -48 -ASN -HA " and " -48 -ASN -HB1 " only 0.07 A apart NBONDS: found 95580 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 90487 intra-atom interactions NBONDS: found 87222 intra-atom interactions NBONDS: found 87518 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =422746.738 grad(E)=581.198 E(BOND)=66328.723 E(ANGL)=201377.675 | | E(VDW )=155040.340 | ------------------------------------------------------------------------------- NBONDS: found 88065 intra-atom interactions NBONDS: found 88271 intra-atom interactions NBONDS: found 88405 intra-atom interactions NBONDS: found 88530 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =163868.055 grad(E)=362.924 E(BOND)=24410.915 E(ANGL)=60651.213 | | E(VDW )=78805.926 | ------------------------------------------------------------------------------- NBONDS: found 88584 intra-atom interactions NBONDS: found 88631 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =137779.847 grad(E)=330.909 E(BOND)=20961.736 E(ANGL)=45429.420 | | E(VDW )=71388.691 | ------------------------------------------------------------------------------- NBONDS: found 88686 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =136055.999 grad(E)=329.588 E(BOND)=20597.693 E(ANGL)=44301.520 | | E(VDW )=71156.785 | ------------------------------------------------------------------------------- NBONDS: found 88690 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =135858.432 grad(E)=328.963 E(BOND)=20673.859 E(ANGL)=44246.479 | | E(VDW )=70938.095 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 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)=545479.007 E(kin)=719.635 temperature=298.423 | | Etotal =544759.372 grad(E)=673.615 E(BOND)=20673.859 E(ANGL)=44246.479 | | E(IMPR)=479839.035 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=355718.265 E(kin)=55489.046 temperature=23010.596 | | Etotal =300229.219 grad(E)=415.719 E(BOND)=44062.124 E(ANGL)=106211.777 | | E(IMPR)=149955.318 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.89481 -10.07155 -23.03332 velocity [A/ps] : -1.04031 0.30968 1.01926 ang. mom. [amu A/ps] : 195731.36160 312603.77456-112292.70204 kin. ener. [Kcal/mol] : 42.86780 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2427 NBONDS: found 88465 intra-atom interactions NBONDS: found 88343 intra-atom interactions NBONDS: found 88517 intra-atom interactions NBONDS: found 88692 intra-atom interactions NBONDS: found 88856 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =253046.484 grad(E)=409.654 E(BOND)=39167.302 E(ANGL)=67304.863 | | E(IMPR)=106174.719 E(VDW )=40399.601 | ------------------------------------------------------------------------------- NBONDS: found 88859 intra-atom interactions NBONDS: found 88869 intra-atom interactions NBONDS: found 88800 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =161882.186 grad(E)=270.023 E(BOND)=18832.256 E(ANGL)=27113.544 | | E(IMPR)=75739.242 E(VDW )=40197.144 | ------------------------------------------------------------------------------- NBONDS: found 88816 intra-atom interactions NBONDS: found 88817 intra-atom interactions NBONDS: found 88851 intra-atom interactions NBONDS: found 88842 intra-atom interactions --------------- cycle= 30 ------ stepsize= -0.0003 ----------------------- | Etotal =144898.583 grad(E)=277.605 E(BOND)=18620.647 E(ANGL)=24222.147 | | E(IMPR)=62405.461 E(VDW )=39650.328 | ------------------------------------------------------------------------------- NBONDS: found 88791 intra-atom interactions NBONDS: found 88801 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =132853.346 grad(E)=270.816 E(BOND)=17714.894 E(ANGL)=20871.461 | | E(IMPR)=55534.324 E(VDW )=38732.666 | ------------------------------------------------------------------------------- NBONDS: found 88822 intra-atom interactions NBONDS: found 88799 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =125134.330 grad(E)=273.666 E(BOND)=17964.388 E(ANGL)=20232.518 | | E(IMPR)=48183.631 E(VDW )=38753.793 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 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)=125884.357 E(kin)=750.027 temperature=311.027 | | Etotal =125134.330 grad(E)=273.666 E(BOND)=17964.388 E(ANGL)=20232.518 | | E(IMPR)=48183.631 E(VDW )=38753.793 | ------------------------------------------------------------------------------- NBONDS: found 88779 intra-atom interactions NBONDS: found 88747 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=120063.052 E(kin)=4166.000 temperature=1727.587 | | Etotal =115897.052 grad(E)=274.056 E(BOND)=18278.930 E(ANGL)=16589.136 | | E(IMPR)=42877.024 E(VDW )=38151.963 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.90614 -10.04338 -23.00458 velocity [A/ps] : -0.28238 -0.34697 0.06785 ang. mom. [amu A/ps] : 24986.07722 10836.29593 -77111.52933 kin. ener. [Kcal/mol] : 3.95854 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= 2427 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2666 exclusions and 0 interactions(1-4) NBONDS: found 86914 intra-atom interactions NBONDS: found 87424 intra-atom interactions NBONDS: found 87363 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =49592.835 grad(E)=87.545 E(BOND)=2556.996 E(ANGL)=14926.037 | | E(IMPR)=32108.274 E(VDW )=1.528 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =49263.132 grad(E)=85.368 E(BOND)=2471.083 E(ANGL)=14753.507 | | E(IMPR)=32036.970 E(VDW )=1.572 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 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)=49991.767 E(kin)=728.636 temperature=302.156 | | Etotal =49263.131 grad(E)=85.368 E(BOND)=2471.082 E(ANGL)=14753.507 | | E(IMPR)=32036.970 E(VDW )=1.572 | ------------------------------------------------------------------------------- NBONDS: found 87427 intra-atom interactions NBONDS: found 87447 intra-atom interactions NBONDS: found 87375 intra-atom interactions NBONDS: found 87413 intra-atom interactions NBONDS: found 87436 intra-atom interactions NBONDS: found 87420 intra-atom interactions NBONDS: found 87418 intra-atom interactions NBONDS: found 87373 intra-atom interactions NBONDS: found 87445 intra-atom interactions NBONDS: found 87447 intra-atom interactions NBONDS: found 87467 intra-atom interactions NBONDS: found 87433 intra-atom interactions NBONDS: found 87469 intra-atom interactions NBONDS: found 87543 intra-atom interactions NBONDS: found 87441 intra-atom interactions NBONDS: found 87424 intra-atom interactions NBONDS: found 87416 intra-atom interactions NBONDS: found 87414 intra-atom interactions NBONDS: found 87386 intra-atom interactions NBONDS: found 87413 intra-atom interactions NBONDS: found 87409 intra-atom interactions NBONDS: found 87420 intra-atom interactions NBONDS: found 87450 intra-atom interactions NBONDS: found 87475 intra-atom interactions NBONDS: found 87426 intra-atom interactions NBONDS: found 87404 intra-atom interactions NBONDS: found 87375 intra-atom interactions NBONDS: found 87365 intra-atom interactions NBONDS: found 87393 intra-atom interactions NBONDS: found 87415 intra-atom interactions NBONDS: found 87423 intra-atom interactions NBONDS: found 87427 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=5654.506 E(kin)=763.502 temperature=316.615 | | Etotal =4891.004 grad(E)=93.735 E(BOND)=1720.904 E(ANGL)=1555.395 | | E(IMPR)=1611.664 E(VDW )=3.040 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.90319 -10.04726 -23.00777 velocity [A/ps] : 0.14550 0.00009 -0.07608 ang. mom. [amu A/ps] : -13016.93625 5582.58416 2537.92876 kin. ener. [Kcal/mol] : 0.52128 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= 2427 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2666 exclusions and 0 interactions(1-4) NBONDS: found 87420 intra-atom interactions NBONDS: found 87422 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =2277.644 grad(E)=49.636 E(BOND)=11.671 E(ANGL)=938.155 | | E(DIHE)=77.908 E(IMPR)=1188.042 E(VDW )=61.869 | ------------------------------------------------------------------------------- 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: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=3026.918 E(kin)=749.274 temperature=310.714 | | Etotal =2277.644 grad(E)=49.636 E(BOND)=11.671 E(ANGL)=938.155 | | E(DIHE)=77.908 E(IMPR)=1188.042 E(VDW )=61.869 | ------------------------------------------------------------------------------- NBONDS: found 87413 intra-atom interactions NBONDS: found 87417 intra-atom interactions NBONDS: found 87395 intra-atom interactions NBONDS: found 87403 intra-atom interactions NBONDS: found 87385 intra-atom interactions NBONDS: found 87370 intra-atom interactions NBONDS: found 87363 intra-atom interactions NBONDS: found 87360 intra-atom interactions NBONDS: found 87381 intra-atom interactions NBONDS: found 87421 intra-atom interactions NBONDS: found 87496 intra-atom interactions NBONDS: found 87500 intra-atom interactions NBONDS: found 87478 intra-atom interactions NBONDS: found 87466 intra-atom interactions NBONDS: found 87448 intra-atom interactions NBONDS: found 87419 intra-atom interactions NBONDS: found 87396 intra-atom interactions NBONDS: found 87409 intra-atom interactions NBONDS: found 87367 intra-atom interactions NBONDS: found 87371 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87411 intra-atom interactions NBONDS: found 87438 intra-atom interactions NBONDS: found 87445 intra-atom interactions NBONDS: found 87445 intra-atom interactions NBONDS: found 87430 intra-atom interactions NBONDS: found 87418 intra-atom interactions NBONDS: found 87399 intra-atom interactions NBONDS: found 87394 intra-atom interactions NBONDS: found 87382 intra-atom interactions NBONDS: found 87368 intra-atom interactions NBONDS: found 87366 intra-atom interactions NBONDS: found 87380 intra-atom interactions NBONDS: found 87395 intra-atom interactions NBONDS: found 87418 intra-atom interactions NBONDS: found 87441 intra-atom interactions NBONDS: found 87476 intra-atom interactions NBONDS: found 87491 intra-atom interactions NBONDS: found 87496 intra-atom interactions NBONDS: found 87482 intra-atom interactions NBONDS: found 87473 intra-atom interactions NBONDS: found 87448 intra-atom interactions NBONDS: found 87487 intra-atom interactions NBONDS: found 87499 intra-atom interactions NBONDS: found 87486 intra-atom interactions NBONDS: found 87466 intra-atom interactions NBONDS: found 87438 intra-atom interactions NBONDS: found 87402 intra-atom interactions NBONDS: found 87387 intra-atom interactions NBONDS: found 87381 intra-atom interactions NBONDS: found 87402 intra-atom interactions NBONDS: found 87437 intra-atom interactions NBONDS: found 87471 intra-atom interactions NBONDS: found 87474 intra-atom interactions NBONDS: found 87481 intra-atom interactions NBONDS: found 87484 intra-atom interactions NBONDS: found 87449 intra-atom interactions NBONDS: found 87427 intra-atom interactions NBONDS: found 87408 intra-atom interactions NBONDS: found 87427 intra-atom interactions NBONDS: found 87410 intra-atom interactions NBONDS: found 87400 intra-atom interactions NBONDS: found 87404 intra-atom interactions NBONDS: found 87442 intra-atom interactions NBONDS: found 87455 intra-atom interactions NBONDS: found 87471 intra-atom interactions NBONDS: found 87475 intra-atom interactions NBONDS: found 87469 intra-atom interactions NBONDS: found 87482 intra-atom interactions NBONDS: found 87460 intra-atom interactions NBONDS: found 87445 intra-atom interactions NBONDS: found 87451 intra-atom interactions NBONDS: found 87461 intra-atom interactions NBONDS: found 87460 intra-atom interactions NBONDS: found 87460 intra-atom interactions NBONDS: found 87454 intra-atom interactions NBONDS: found 87436 intra-atom interactions NBONDS: found 87430 intra-atom interactions NBONDS: found 87438 intra-atom interactions NBONDS: found 87442 intra-atom interactions NBONDS: found 87446 intra-atom interactions NBONDS: found 87434 intra-atom interactions NBONDS: found 87428 intra-atom interactions NBONDS: found 87439 intra-atom interactions NBONDS: found 87461 intra-atom interactions NBONDS: found 87457 intra-atom interactions NBONDS: found 87459 intra-atom interactions NBONDS: found 87454 intra-atom interactions NBONDS: found 87425 intra-atom interactions NBONDS: found 87416 intra-atom interactions NBONDS: found 87412 intra-atom interactions NBONDS: found 87416 intra-atom interactions NBONDS: found 87442 intra-atom interactions NBONDS: found 87446 intra-atom interactions NBONDS: found 87490 intra-atom interactions NBONDS: found 87496 intra-atom interactions NBONDS: found 87487 intra-atom interactions NBONDS: found 87484 intra-atom interactions NBONDS: found 87477 intra-atom interactions NBONDS: found 87470 intra-atom interactions NBONDS: found 87460 intra-atom interactions NBONDS: found 87455 intra-atom interactions NBONDS: found 87452 intra-atom interactions NBONDS: found 87447 intra-atom interactions NBONDS: found 87448 intra-atom interactions NBONDS: found 87450 intra-atom interactions NBONDS: found 87464 intra-atom interactions NBONDS: found 87482 intra-atom interactions NBONDS: found 87487 intra-atom interactions NBONDS: found 87481 intra-atom interactions NBONDS: found 87457 intra-atom interactions NBONDS: found 87437 intra-atom interactions NBONDS: found 87413 intra-atom interactions NBONDS: found 87387 intra-atom interactions NBONDS: found 87365 intra-atom interactions NBONDS: found 87351 intra-atom interactions NBONDS: found 87330 intra-atom interactions NBONDS: found 87337 intra-atom interactions NBONDS: found 87366 intra-atom interactions NBONDS: found 87399 intra-atom interactions NBONDS: found 87425 intra-atom interactions NBONDS: found 87454 intra-atom interactions NBONDS: found 87463 intra-atom interactions NBONDS: found 87491 intra-atom interactions NBONDS: found 87523 intra-atom interactions NBONDS: found 87521 intra-atom interactions NBONDS: found 87500 intra-atom interactions NBONDS: found 87464 intra-atom interactions NBONDS: found 87442 intra-atom interactions NBONDS: found 87413 intra-atom interactions NBONDS: found 87370 intra-atom interactions NBONDS: found 87344 intra-atom interactions NBONDS: found 87358 intra-atom interactions NBONDS: found 87379 intra-atom interactions NBONDS: found 87394 intra-atom interactions NBONDS: found 87406 intra-atom interactions NBONDS: found 87440 intra-atom interactions NBONDS: found 87471 intra-atom interactions NBONDS: found 87511 intra-atom interactions NBONDS: found 87553 intra-atom interactions NBONDS: found 87568 intra-atom interactions NBONDS: found 87551 intra-atom interactions NBONDS: found 87542 intra-atom interactions NBONDS: found 87505 intra-atom interactions NBONDS: found 87461 intra-atom interactions NBONDS: found 87432 intra-atom interactions NBONDS: found 87407 intra-atom interactions NBONDS: found 87389 intra-atom interactions NBONDS: found 87393 intra-atom interactions NBONDS: found 87411 intra-atom interactions NBONDS: found 87434 intra-atom interactions NBONDS: found 87455 intra-atom interactions NBONDS: found 87480 intra-atom interactions NBONDS: found 87517 intra-atom interactions NBONDS: found 87540 intra-atom interactions NBONDS: found 87561 intra-atom interactions NBONDS: found 87557 intra-atom interactions NBONDS: found 87534 intra-atom interactions NBONDS: found 87506 intra-atom interactions NBONDS: found 87463 intra-atom interactions NBONDS: found 87428 intra-atom interactions NBONDS: found 87409 intra-atom interactions NBONDS: found 87382 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87390 intra-atom interactions NBONDS: found 87407 intra-atom interactions NBONDS: found 87442 intra-atom interactions NBONDS: found 87467 intra-atom interactions NBONDS: found 87492 intra-atom interactions NBONDS: found 87519 intra-atom interactions NBONDS: found 87543 intra-atom interactions NBONDS: found 87561 intra-atom interactions NBONDS: found 87569 intra-atom interactions NBONDS: found 87551 intra-atom interactions NBONDS: found 87513 intra-atom interactions NBONDS: found 87482 intra-atom interactions NBONDS: found 87453 intra-atom interactions NBONDS: found 87426 intra-atom interactions NBONDS: found 87407 intra-atom interactions NBONDS: found 87397 intra-atom interactions NBONDS: found 87405 intra-atom interactions NBONDS: found 87419 intra-atom interactions NBONDS: found 87462 intra-atom interactions NBONDS: found 87482 intra-atom interactions NBONDS: found 87507 intra-atom interactions NBONDS: found 87527 intra-atom interactions NBONDS: found 87549 intra-atom interactions NBONDS: found 87536 intra-atom interactions NBONDS: found 87513 intra-atom interactions NBONDS: found 87494 intra-atom interactions NBONDS: found 87467 intra-atom interactions NBONDS: found 87450 intra-atom interactions NBONDS: found 87423 intra-atom interactions NBONDS: found 87421 intra-atom interactions NBONDS: found 87438 intra-atom interactions NBONDS: found 87462 intra-atom interactions NBONDS: found 87466 intra-atom interactions NBONDS: found 87474 intra-atom interactions NBONDS: found 87476 intra-atom interactions NBONDS: found 87478 intra-atom interactions NBONDS: found 87474 intra-atom interactions NBONDS: found 87466 intra-atom interactions NBONDS: found 87435 intra-atom interactions NBONDS: found 87405 intra-atom interactions NBONDS: found 87378 intra-atom interactions NBONDS: found 87368 intra-atom interactions NBONDS: found 87368 intra-atom interactions NBONDS: found 87381 intra-atom interactions NBONDS: found 87414 intra-atom interactions NBONDS: found 87443 intra-atom interactions NBONDS: found 87483 intra-atom interactions NBONDS: found 87574 intra-atom interactions NBONDS: found 87644 intra-atom interactions NBONDS: found 87641 intra-atom interactions NBONDS: found 87625 intra-atom interactions NBONDS: found 87628 intra-atom interactions NBONDS: found 87555 intra-atom interactions NBONDS: found 87461 intra-atom interactions NBONDS: found 87390 intra-atom interactions NBONDS: found 87339 intra-atom interactions NBONDS: found 87307 intra-atom interactions NBONDS: found 87293 intra-atom interactions NBONDS: found 87313 intra-atom interactions NBONDS: found 87357 intra-atom interactions NBONDS: found 87430 intra-atom interactions NBONDS: found 87523 intra-atom interactions NBONDS: found 87596 intra-atom interactions NBONDS: found 87632 intra-atom interactions NBONDS: found 87627 intra-atom interactions NBONDS: found 87587 intra-atom interactions NBONDS: found 87509 intra-atom interactions NBONDS: found 87436 intra-atom interactions NBONDS: found 87378 intra-atom interactions NBONDS: found 87347 intra-atom interactions NBONDS: found 87341 intra-atom interactions NBONDS: found 87362 intra-atom interactions NBONDS: found 87392 intra-atom interactions NBONDS: found 87443 intra-atom interactions NBONDS: found 87507 intra-atom interactions NBONDS: found 87589 intra-atom interactions NBONDS: found 87616 intra-atom interactions NBONDS: found 87619 intra-atom interactions NBONDS: found 87568 intra-atom interactions NBONDS: found 87515 intra-atom interactions NBONDS: found 87461 intra-atom interactions NBONDS: found 87399 intra-atom interactions NBONDS: found 87355 intra-atom interactions NBONDS: found 87328 intra-atom interactions NBONDS: found 87364 intra-atom interactions NBONDS: found 87399 intra-atom interactions NBONDS: found 87441 intra-atom interactions NBONDS: found 87512 intra-atom interactions NBONDS: found 87577 intra-atom interactions NBONDS: found 87632 intra-atom interactions NBONDS: found 87646 intra-atom interactions NBONDS: found 87604 intra-atom interactions NBONDS: found 87554 intra-atom interactions NBONDS: found 87511 intra-atom interactions NBONDS: found 87468 intra-atom interactions NBONDS: found 87431 intra-atom interactions NBONDS: found 87399 intra-atom interactions NBONDS: found 87377 intra-atom interactions NBONDS: found 87380 intra-atom interactions NBONDS: found 87392 intra-atom interactions NBONDS: found 87424 intra-atom interactions NBONDS: found 87462 intra-atom interactions NBONDS: found 87509 intra-atom interactions NBONDS: found 87553 intra-atom interactions NBONDS: found 87569 intra-atom interactions NBONDS: found 87555 intra-atom interactions NBONDS: found 87510 intra-atom interactions NBONDS: found 87490 intra-atom interactions NBONDS: found 87470 intra-atom interactions NBONDS: found 87449 intra-atom interactions NBONDS: found 87435 intra-atom interactions NBONDS: found 87436 intra-atom interactions NBONDS: found 87415 intra-atom interactions NBONDS: found 87416 intra-atom interactions NBONDS: found 87424 intra-atom interactions NBONDS: found 87458 intra-atom interactions NBONDS: found 87484 intra-atom interactions NBONDS: found 87479 intra-atom interactions NBONDS: found 87506 intra-atom interactions NBONDS: found 87505 intra-atom interactions NBONDS: found 87497 intra-atom interactions NBONDS: found 87484 intra-atom interactions NBONDS: found 87479 intra-atom interactions NBONDS: found 87480 intra-atom interactions NBONDS: found 87473 intra-atom interactions NBONDS: found 87456 intra-atom interactions NBONDS: found 87445 intra-atom interactions NBONDS: found 87459 intra-atom interactions NBONDS: found 87485 intra-atom interactions NBONDS: found 87499 intra-atom interactions NBONDS: found 87490 intra-atom interactions NBONDS: found 87468 intra-atom interactions NBONDS: found 87447 intra-atom interactions NBONDS: found 87427 intra-atom interactions NBONDS: found 87425 intra-atom interactions NBONDS: found 87421 intra-atom interactions NBONDS: found 87426 intra-atom interactions NBONDS: found 87437 intra-atom interactions NBONDS: found 87440 intra-atom interactions NBONDS: found 87454 intra-atom interactions NBONDS: found 87480 intra-atom interactions NBONDS: found 87479 intra-atom interactions NBONDS: found 87515 intra-atom interactions NBONDS: found 87517 intra-atom interactions NBONDS: found 87507 intra-atom interactions NBONDS: found 87479 intra-atom interactions NBONDS: found 87453 intra-atom interactions NBONDS: found 87436 intra-atom interactions NBONDS: found 87418 intra-atom interactions NBONDS: found 87424 intra-atom interactions NBONDS: found 87426 intra-atom interactions NBONDS: found 87450 intra-atom interactions NBONDS: found 87482 intra-atom interactions NBONDS: found 87494 intra-atom interactions NBONDS: found 87501 intra-atom interactions NBONDS: found 87484 intra-atom interactions NBONDS: found 87467 intra-atom interactions NBONDS: found 87434 intra-atom interactions NBONDS: found 87417 intra-atom interactions NBONDS: found 87417 intra-atom interactions NBONDS: found 87440 intra-atom interactions NBONDS: found 87461 intra-atom interactions NBONDS: found 87500 intra-atom interactions NBONDS: found 87538 intra-atom interactions NBONDS: found 87568 intra-atom interactions NBONDS: found 87574 intra-atom interactions NBONDS: found 87554 intra-atom interactions NBONDS: found 87524 intra-atom interactions NBONDS: found 87485 intra-atom interactions NBONDS: found 87449 intra-atom interactions NBONDS: found 87426 intra-atom interactions NBONDS: found 87407 intra-atom interactions NBONDS: found 87394 intra-atom interactions NBONDS: found 87397 intra-atom interactions NBONDS: found 87418 intra-atom interactions NBONDS: found 87428 intra-atom interactions NBONDS: found 87429 intra-atom interactions NBONDS: found 87443 intra-atom interactions NBONDS: found 87465 intra-atom interactions NBONDS: found 87479 intra-atom interactions NBONDS: found 87489 intra-atom interactions NBONDS: found 87467 intra-atom interactions NBONDS: found 87455 intra-atom interactions NBONDS: found 87437 intra-atom interactions NBONDS: found 87407 intra-atom interactions NBONDS: found 87399 intra-atom interactions NBONDS: found 87402 intra-atom interactions NBONDS: found 87398 intra-atom interactions NBONDS: found 87415 intra-atom interactions NBONDS: found 87459 intra-atom interactions NBONDS: found 87517 intra-atom interactions NBONDS: found 87536 intra-atom interactions NBONDS: found 87549 intra-atom interactions NBONDS: found 87531 intra-atom interactions NBONDS: found 87527 intra-atom interactions NBONDS: found 87519 intra-atom interactions NBONDS: found 87518 intra-atom interactions NBONDS: found 87494 intra-atom interactions NBONDS: found 87466 intra-atom interactions NBONDS: found 87433 intra-atom interactions NBONDS: found 87399 intra-atom interactions NBONDS: found 87386 intra-atom interactions NBONDS: found 87389 intra-atom interactions NBONDS: found 87402 intra-atom interactions NBONDS: found 87432 intra-atom interactions NBONDS: found 87502 intra-atom interactions NBONDS: found 87530 intra-atom interactions NBONDS: found 87533 intra-atom interactions NBONDS: found 87531 intra-atom interactions NBONDS: found 87533 intra-atom interactions NBONDS: found 87521 intra-atom interactions NBONDS: found 87492 intra-atom interactions NBONDS: found 87444 intra-atom interactions NBONDS: found 87424 intra-atom interactions NBONDS: found 87403 intra-atom interactions NBONDS: found 87397 intra-atom interactions NBONDS: found 87395 intra-atom interactions NBONDS: found 87417 intra-atom interactions NBONDS: found 87440 intra-atom interactions NBONDS: found 87462 intra-atom interactions NBONDS: found 87491 intra-atom interactions NBONDS: found 87519 intra-atom interactions NBONDS: found 87531 intra-atom interactions NBONDS: found 87554 intra-atom interactions NBONDS: found 87566 intra-atom interactions NBONDS: found 87570 intra-atom interactions NBONDS: found 87550 intra-atom interactions NBONDS: found 87531 intra-atom interactions NBONDS: found 87493 intra-atom interactions NBONDS: found 87457 intra-atom interactions NBONDS: found 87415 intra-atom interactions NBONDS: found 87406 intra-atom interactions NBONDS: found 87408 intra-atom interactions NBONDS: found 87423 intra-atom interactions NBONDS: found 87450 intra-atom interactions NBONDS: found 87472 intra-atom interactions NBONDS: found 87508 intra-atom interactions NBONDS: found 87526 intra-atom interactions NBONDS: found 87518 intra-atom interactions NBONDS: found 87498 intra-atom interactions NBONDS: found 87490 intra-atom interactions NBONDS: found 87481 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=26634.304 E(kin)=12962.778 temperature=5375.498 | | Etotal =13671.526 grad(E)=173.177 E(BOND)=10415.460 E(ANGL)=787.579 | | E(DIHE)=10.638 E(IMPR)=2411.735 E(VDW )=46.114 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.02638 -10.63768 -23.08701 velocity [A/ps] : -1.02180 -3.79955 -3.07136 ang. mom. [amu A/ps] : 28694.95904 -19770.23250 9417.99253 kin. ener. [Kcal/mol] : 25.17152 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= 2427 NBONDS: found 87479 intra-atom interactions NBONDS: found 87482 intra-atom interactions NBONDS: found 87483 intra-atom interactions NBONDS: found 87485 intra-atom interactions NBONDS: found 87457 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =1459.346 grad(E)=49.138 E(BOND)=306.486 E(ANGL)=1056.841 | | E(DIHE)=10.620 E(IMPR)=30.321 E(VDW )=55.077 | ------------------------------------------------------------------------------- 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. ( 13 NE | 13 HE ) 1.328 0.980 0.348 120.904 1000.000 ( 44 NE | 44 HE ) 1.140 0.980 0.160 25.606 1000.000 ( 75 NE | 75 HE ) 1.379 0.980 0.399 158.865 1000.000 Number of violations greater 0.020: 3 RMS deviation= 0.019 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 CD | 13 NE | 13 HE ) 91.956 118.099 -26.143 104.097 500.000 ( 13 HE | 13 NE | 13 CZ ) 142.462 119.249 23.213 82.069 500.000 ( 44 CD | 44 NE | 44 HE ) 79.427 118.099 -38.671 227.774 500.000 ( 44 HE | 44 NE | 44 CZ ) 156.467 119.249 37.218 210.976 500.000 ( 75 CD | 75 NE | 75 HE ) 83.932 118.099 -34.166 177.797 500.000 ( 75 HE | 75 NE | 75 CZ ) 150.359 119.249 31.110 147.411 500.000 Number of violations greater 5.000: 6 RMS deviation= 1.933 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1586 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1586 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1586 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: 777 atoms have been selected out of 1586 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 809 atoms have been selected out of 1586 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: 809 atoms have been selected out of 1586 SHOW: sum over selected elements = 809.000000 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_20_cns.pdb opened. CNSsolve> CNSsolve>stop ============================================================ Maximum dynamic memory allocation: 986832 bytes Maximum dynamic memory overhead: 872 bytes Program started at: 08:42:43 on 12-Jan-04 Program stopped at: 08:43:06 on 12-Jan-04 CPU time used: 22.9200 seconds ============================================================