============================================================ | | | 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: 08:45:15 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_8.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_8_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 8 COOR>ATOM 1287 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>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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 1.349600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.34960 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 0.116300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.116300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.070400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.07040 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 5.380000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.38000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -0.601143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.601143 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -0.086429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.864286E-01 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.887000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.88700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.384364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.384364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.916545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.91655 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.724200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.72420 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.669500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.66950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 5.285000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.28500 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 7.479563 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.47956 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -0.675438 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.675438 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 9.812438 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.81244 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.309500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3095 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.450900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.45090 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.065200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.0652 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.410727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.4107 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.007909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.00791 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.412364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.4124 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.845727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8457 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -8.956091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.95609 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.160909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.1609 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.012727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.0127 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.161909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.1619 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.305545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.30555 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.684182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.68418 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.635455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.6355 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.454636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.4546 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.910909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.91091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -19.123727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.1237 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.656455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.65645 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 4.859389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.85939 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -19.404444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.4044 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 12.617556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.6176 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 8.651571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.65157 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -25.945214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.9452 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 9.963500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.96350 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.331818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.33182 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -27.091727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.0917 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.099818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.0998 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.488091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.48809 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -31.109636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.1096 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.059182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.0592 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 3.612600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.61260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -31.986600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.9866 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.908600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.90860 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 6.809600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.80960 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -29.271800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.2718 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 7.225600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.22560 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 4.617556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.61756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -27.443556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.4436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 5.860222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.86022 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 5.720900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.72090 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -23.476600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.4766 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.678900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.67890 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.325000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.32500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -20.725273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.7253 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.610818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.61082 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 3.396200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.39620 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -17.481000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.4810 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 6.014000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.01400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 6.202125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.20213 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -14.967000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9670 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 6.257500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.25750 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.316000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.31600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.508091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.5081 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.588727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.58873 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 6.544571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.54457 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -9.139714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.13971 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 10.649000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.6490 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 6.599444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.59944 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -11.404667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4047 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 13.699611 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.6996 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 8.278000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.27800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -6.666625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.66663 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 16.656500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.6565 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 12.121100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1211 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -7.264300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.26430 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.972400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.9724 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 8.833857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.83386 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -5.298857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.29886 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 21.217857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.2179 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.221000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.22100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.902273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.90227 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.799091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.7991 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.044364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.04436 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.471182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.47118 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 23.132636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1326 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 5.318000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.31800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -13.863300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.8633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 23.152700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1527 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 0.929333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.929333 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -13.186333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1863 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 23.485556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.4856 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 1.265143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.26514 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -11.689714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6897 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 19.966286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.9663 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.236273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.23627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.422091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4221 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.242000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.2420 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.660455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.66045 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.309091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3091 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.486182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.4862 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.457909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.45791 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.598818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.5988 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.121909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.1219 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.011909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.119091E-01 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.998091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.9981 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 14.825364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.8254 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -0.161800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.161800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -18.428400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.4284 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 14.891700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.8917 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.135182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.13518 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -18.118545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.1185 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.349000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.3490 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -4.720556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.72056 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -15.438778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.4388 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 13.114778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.1148 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.563000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.56300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.935273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.9353 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.567818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.56782 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = -3.451864 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.45186 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = -24.114818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.1148 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = 12.717636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.7176 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -7.061875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.06188 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -23.069375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.0694 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 11.161875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.1619 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -9.971857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.97186 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -20.241643 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.2416 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 14.869929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.8699 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -12.608364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.6084 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -25.344091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.3441 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.632636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6326 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.441273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.44127 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -27.831273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.8313 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.947364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.9474 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.986273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.98627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -31.485727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.4857 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.212273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.2123 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -7.744700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.74470 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -33.213600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.2136 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 16.263800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.2638 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -6.029600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.02960 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -29.410000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.4100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 17.474400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.4744 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -4.572125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.57213 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -26.102250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.1023 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 17.604000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.6040 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.014545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.01455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -23.707909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.7079 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.320364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.3204 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -6.689455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.68945 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -21.077818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.0778 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.711818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.7118 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -3.125900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.12590 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -18.784800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.7848 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 22.046100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.0461 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.259091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.25909 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -20.968909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.9689 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 26.615364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.6154 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.384727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.38473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -24.502909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.5029 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 23.130364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1304 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -0.111000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.111000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -22.382800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.3828 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 21.421100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.4211 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.008364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.00836 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -24.258818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.2588 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 23.510455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.5105 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.420727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.42073 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -20.714727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.7147 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.952000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.9520 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.703182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.70318 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -24.063273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.0633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.762727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.7627 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 13.321222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3212 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -21.432667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.4327 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 19.333333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.3333 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 15.931286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.9313 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -24.032714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.0327 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 19.113714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.1137 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 14.557400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5574 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -25.830000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.8300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 21.547800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.5478 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 14.964818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.9648 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -23.736455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.7365 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 24.175364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.1754 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.630400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.6304 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -23.023800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.0238 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 26.085900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.0859 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.297818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.29782 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -19.176636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.1766 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 24.580455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.5805 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.879273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.87927 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.136182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.1362 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 29.400545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.4005 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 3.948100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.94810 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -15.911000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.9110 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 27.725400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.7254 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 5.155444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.15544 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -12.928222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.9282 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 30.122333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.1223 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.124000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.12400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -12.730455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.7305 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 28.722182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.7222 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.697727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.69773 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.590091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.59009 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 25.371091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.3711 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.806600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.8066 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -10.563600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.5636 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 21.199400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.1994 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 14.553636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5536 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.413545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.41355 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 23.167273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1673 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.972200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9722 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -10.804400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.8044 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 26.662700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.6627 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 13.950211 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9502 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = -15.915737 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.9157 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 23.735000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.7350 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 16.808929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.8089 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -11.913786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.9138 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 19.325857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.3259 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 20.242222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.2422 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -10.498556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.4986 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 20.871333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.8713 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 21.539375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.5394 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -7.347875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.34788 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 22.826125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.8261 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 22.454000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.4540 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -4.350600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.35060 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 20.232000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2320 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 18.747889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.7479 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -4.819778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.81978 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 18.760333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.7603 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.933700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.9337 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.506800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.50680 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 14.794000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.7940 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.072545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0725 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.229727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.22973 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.350818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.3508 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 16.235571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2356 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -6.357429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.35743 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 10.009143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.0091 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 15.836000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.8360 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -9.103000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.10300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 7.564000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.56400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 16.438143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4381 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -11.825857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8259 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 7.888000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.88800 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.586400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5864 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -14.778500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.7785 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.930500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.93050 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.091636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0916 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -15.519091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.5191 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.165182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.1652 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.035636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0356 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -20.172909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.1729 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.467273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.4673 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.184000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.1840 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -19.944400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.9444 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 15.251000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2510 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 9.428875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.42888 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -26.274813 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.2748 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 16.173313 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.1733 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 5.484400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.48440 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -25.122800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.1228 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 16.147500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.1475 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.712455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.71245 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -27.338091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.3381 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.840727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.8407 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.758091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.758091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -28.835727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.8357 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.933727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.9337 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.181636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.181636 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -29.349182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.3492 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 24.181273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.1813 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -3.485143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.48514 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -30.778857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.7789 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 24.090857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.0909 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -5.829125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.82913 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -30.629250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.6293 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 26.875125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.8751 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -6.251800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.25180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -33.845300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.8453 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 29.716200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.7162 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -10.033182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.0332 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -35.210000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.2100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 28.977455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.9775 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -12.690545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.6905 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -32.363636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.3636 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 26.942909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.9429 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -12.555818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.5558 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -34.498818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.4988 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.671273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.6713 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -16.889455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.8895 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -32.618909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.6189 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.645273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.6453 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -15.944100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.9441 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -30.144200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1442 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.005000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.0050 (real) CNSsolve> CNSsolve> do (x=$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 " -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 96179 intra-atom interactions NBONDS: found 14 nonbonded violations %atoms " -16 -ASP -HN " and " -16 -ASP -HA " only 0.06 A apart NBONDS: found 94758 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 90460 intra-atom interactions NBONDS: found 87859 intra-atom interactions NBONDS: found 88165 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =397139.401 grad(E)=566.368 E(BOND)=56676.083 E(ANGL)=193563.077 | | E(VDW )=146900.241 | ------------------------------------------------------------------------------- NBONDS: found 88542 intra-atom interactions NBONDS: found 88502 intra-atom interactions NBONDS: found 88537 intra-atom interactions NBONDS: found 88790 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =151838.430 grad(E)=357.547 E(BOND)=24957.691 E(ANGL)=53702.917 | | E(VDW )=73177.822 | ------------------------------------------------------------------------------- NBONDS: found 88784 intra-atom interactions NBONDS: found 88715 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =130094.751 grad(E)=325.368 E(BOND)=19194.083 E(ANGL)=41213.047 | | E(VDW )=69687.621 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =129551.120 grad(E)=326.015 E(BOND)=19768.507 E(ANGL)=41130.264 | | E(VDW )=68652.349 | ------------------------------------------------------------------------------- NBONDS: found 88772 intra-atom interactions NBONDS: found 88778 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =129024.477 grad(E)=327.088 E(BOND)=20069.069 E(ANGL)=40729.758 | | E(VDW )=68225.651 | ------------------------------------------------------------------------------- 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)=528454.831 E(kin)=719.635 temperature=298.423 | | Etotal =527735.196 grad(E)=684.880 E(BOND)=20069.069 E(ANGL)=40729.758 | | E(IMPR)=466936.370 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=342627.910 E(kin)=56358.169 temperature=23371.010 | | Etotal =286269.741 grad(E)=397.497 E(BOND)=37993.095 E(ANGL)=105829.914 | | E(IMPR)=142446.732 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.31866 -18.29377 17.18694 velocity [A/ps] : -0.40370 0.20879 -0.02808 ang. mom. [amu A/ps] : -14982.20454 58130.42789 95378.48440 kin. ener. [Kcal/mol] : 4.00933 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2427 NBONDS: found 88428 intra-atom interactions NBONDS: found 88165 intra-atom interactions NBONDS: found 88380 intra-atom interactions NBONDS: found 88335 intra-atom interactions NBONDS: found 88462 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =257546.349 grad(E)=413.416 E(BOND)=41063.738 E(ANGL)=76192.746 | | E(IMPR)=98732.139 E(VDW )=41557.726 | ------------------------------------------------------------------------------- NBONDS: found 88712 intra-atom interactions NBONDS: found 88733 intra-atom interactions NBONDS: found 88706 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =152252.142 grad(E)=267.173 E(BOND)=18154.589 E(ANGL)=26051.796 | | E(IMPR)=68004.952 E(VDW )=40040.805 | ------------------------------------------------------------------------------- NBONDS: found 88702 intra-atom interactions NBONDS: found 88789 intra-atom interactions NBONDS: found 88768 intra-atom interactions --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =132710.375 grad(E)=287.412 E(BOND)=18929.567 E(ANGL)=23982.050 | | E(IMPR)=49942.056 E(VDW )=39856.701 | ------------------------------------------------------------------------------- NBONDS: found 88732 intra-atom interactions NBONDS: found 88774 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =116384.935 grad(E)=265.156 E(BOND)=16854.695 E(ANGL)=16050.610 | | E(IMPR)=45302.582 E(VDW )=38177.049 | ------------------------------------------------------------------------------- NBONDS: found 88766 intra-atom interactions NBONDS: found 88773 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0004 ----------------------- | Etotal =112479.390 grad(E)=263.433 E(BOND)=16766.342 E(ANGL)=15426.181 | | E(IMPR)=42045.671 E(VDW )=38241.195 | ------------------------------------------------------------------------------- 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)=113229.416 E(kin)=750.027 temperature=311.027 | | Etotal =112479.390 grad(E)=263.433 E(BOND)=16766.342 E(ANGL)=15426.181 | | E(IMPR)=42045.671 E(VDW )=38241.195 | ------------------------------------------------------------------------------- NBONDS: found 88760 intra-atom interactions NBONDS: found 88739 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=110439.257 E(kin)=2480.293 temperature=1028.546 | | Etotal =107958.964 grad(E)=268.977 E(BOND)=17781.114 E(ANGL)=15276.692 | | E(IMPR)=36835.876 E(VDW )=38065.282 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.33074 -18.27564 17.19505 velocity [A/ps] : 0.02687 0.11193 0.27461 ang. mom. [amu A/ps] : -4120.38221 -38909.54154 -24688.63017 kin. ener. [Kcal/mol] : 1.71436 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 86926 intra-atom interactions NBONDS: found 87355 intra-atom interactions NBONDS: found 87321 intra-atom interactions NBONDS: found 87383 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =48109.533 grad(E)=214.731 E(BOND)=1725.001 E(ANGL)=10527.256 | | E(IMPR)=35855.200 E(VDW )=2.076 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =43858.818 grad(E)=192.457 E(BOND)=1441.976 E(ANGL)=12609.056 | | E(IMPR)=29805.883 E(VDW )=1.902 | ------------------------------------------------------------------------------- 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)=43171.672 E(kin)=728.636 temperature=302.156 | | Etotal =42443.036 grad(E)=70.161 E(BOND)=1441.976 E(ANGL)=12609.056 | | E(IMPR)=28390.102 E(VDW )=1.902 | ------------------------------------------------------------------------------- NBONDS: found 87376 intra-atom interactions NBONDS: found 87435 intra-atom interactions NBONDS: found 87455 intra-atom interactions NBONDS: found 87445 intra-atom interactions NBONDS: found 87448 intra-atom interactions NBONDS: found 87454 intra-atom interactions NBONDS: found 87421 intra-atom interactions NBONDS: found 87459 intra-atom interactions NBONDS: found 87467 intra-atom interactions NBONDS: found 87464 intra-atom interactions NBONDS: found 87473 intra-atom interactions NBONDS: found 87440 intra-atom interactions NBONDS: found 87477 intra-atom interactions NBONDS: found 87482 intra-atom interactions NBONDS: found 87482 intra-atom interactions NBONDS: found 87470 intra-atom interactions NBONDS: found 87496 intra-atom interactions NBONDS: found 87469 intra-atom interactions NBONDS: found 87409 intra-atom interactions NBONDS: found 87409 intra-atom interactions NBONDS: found 87404 intra-atom interactions NBONDS: found 87431 intra-atom interactions NBONDS: found 87439 intra-atom interactions NBONDS: found 87434 intra-atom interactions NBONDS: found 87381 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87366 intra-atom interactions NBONDS: found 87380 intra-atom interactions NBONDS: found 87414 intra-atom interactions NBONDS: found 87431 intra-atom interactions NBONDS: found 87435 intra-atom interactions NBONDS: found 87386 intra-atom interactions NBONDS: found 87404 intra-atom interactions NBONDS: found 87443 intra-atom interactions NBONDS: found 87425 intra-atom interactions NBONDS: found 87431 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=5832.004 E(kin)=1355.252 temperature=562.006 | | Etotal =4476.752 grad(E)=85.395 E(BOND)=1141.332 E(ANGL)=1646.693 | | E(IMPR)=1683.874 E(VDW )=4.853 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.33047 -18.27655 17.19164 velocity [A/ps] : -0.32451 -0.02627 0.00700 ang. mom. [amu A/ps] : -31141.95397 55094.79070 -42652.52628 kin. ener. [Kcal/mol] : 2.05050 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 87436 intra-atom interactions NBONDS: found 87427 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =6125.566 grad(E)=347.308 E(BOND)=26.858 E(ANGL)=826.105 | | E(DIHE)=84.218 E(IMPR)=5124.802 E(VDW )=63.583 | ------------------------------------------------------------------------------- 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)=3006.116 E(kin)=749.274 temperature=310.714 | | Etotal =2256.842 grad(E)=50.989 E(BOND)=26.858 E(ANGL)=826.105 | | E(DIHE)=84.218 E(IMPR)=1256.079 E(VDW )=63.583 | ------------------------------------------------------------------------------- NBONDS: found 87450 intra-atom interactions NBONDS: found 87451 intra-atom interactions NBONDS: found 87442 intra-atom interactions NBONDS: found 87417 intra-atom interactions NBONDS: found 87412 intra-atom interactions NBONDS: found 87441 intra-atom interactions NBONDS: found 87438 intra-atom interactions NBONDS: found 87454 intra-atom interactions NBONDS: found 87448 intra-atom interactions NBONDS: found 87439 intra-atom interactions NBONDS: found 87436 intra-atom interactions NBONDS: found 87435 intra-atom interactions NBONDS: found 87400 intra-atom interactions NBONDS: found 87394 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87390 intra-atom interactions NBONDS: found 87391 intra-atom interactions NBONDS: found 87391 intra-atom interactions NBONDS: found 87416 intra-atom interactions NBONDS: found 87459 intra-atom interactions NBONDS: found 87448 intra-atom interactions NBONDS: found 87487 intra-atom interactions NBONDS: found 87493 intra-atom interactions NBONDS: found 87476 intra-atom interactions NBONDS: found 87429 intra-atom interactions NBONDS: found 87438 intra-atom interactions NBONDS: found 87467 intra-atom interactions NBONDS: found 87485 intra-atom interactions NBONDS: found 87481 intra-atom interactions NBONDS: found 87451 intra-atom interactions NBONDS: found 87431 intra-atom interactions NBONDS: found 87400 intra-atom interactions NBONDS: found 87383 intra-atom interactions NBONDS: found 87375 intra-atom interactions NBONDS: found 87378 intra-atom interactions NBONDS: found 87407 intra-atom interactions NBONDS: found 87410 intra-atom interactions NBONDS: found 87404 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87370 intra-atom interactions NBONDS: found 87352 intra-atom interactions NBONDS: found 87342 intra-atom interactions NBONDS: found 87333 intra-atom interactions NBONDS: found 87348 intra-atom interactions NBONDS: found 87365 intra-atom interactions NBONDS: found 87372 intra-atom interactions NBONDS: found 87405 intra-atom interactions NBONDS: found 87432 intra-atom interactions NBONDS: found 87452 intra-atom interactions NBONDS: found 87438 intra-atom interactions NBONDS: found 87436 intra-atom interactions NBONDS: found 87413 intra-atom interactions NBONDS: found 87396 intra-atom interactions NBONDS: found 87387 intra-atom interactions NBONDS: found 87393 intra-atom interactions NBONDS: found 87419 intra-atom interactions NBONDS: found 87415 intra-atom interactions NBONDS: found 87460 intra-atom interactions NBONDS: found 87445 intra-atom interactions NBONDS: found 87471 intra-atom interactions NBONDS: found 87441 intra-atom interactions NBONDS: found 87412 intra-atom interactions NBONDS: found 87379 intra-atom interactions NBONDS: found 87359 intra-atom interactions NBONDS: found 87329 intra-atom interactions NBONDS: found 87309 intra-atom interactions NBONDS: found 87328 intra-atom interactions NBONDS: found 87333 intra-atom interactions NBONDS: found 87353 intra-atom interactions NBONDS: found 87387 intra-atom interactions NBONDS: found 87421 intra-atom interactions NBONDS: found 87418 intra-atom interactions NBONDS: found 87408 intra-atom interactions NBONDS: found 87368 intra-atom interactions NBONDS: found 87353 intra-atom interactions NBONDS: found 87332 intra-atom interactions NBONDS: found 87341 intra-atom interactions NBONDS: found 87354 intra-atom interactions NBONDS: found 87368 intra-atom interactions NBONDS: found 87414 intra-atom interactions NBONDS: found 87434 intra-atom interactions NBONDS: found 87450 intra-atom interactions NBONDS: found 87450 intra-atom interactions NBONDS: found 87425 intra-atom interactions NBONDS: found 87380 intra-atom interactions NBONDS: found 87364 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87435 intra-atom interactions NBONDS: found 87450 intra-atom interactions NBONDS: found 87445 intra-atom interactions NBONDS: found 87413 intra-atom interactions NBONDS: found 87377 intra-atom interactions NBONDS: found 87367 intra-atom interactions NBONDS: found 87400 intra-atom interactions NBONDS: found 87442 intra-atom interactions NBONDS: found 87475 intra-atom interactions NBONDS: found 87481 intra-atom interactions NBONDS: found 87470 intra-atom interactions NBONDS: found 87422 intra-atom interactions NBONDS: found 87382 intra-atom interactions NBONDS: found 87390 intra-atom interactions NBONDS: found 87397 intra-atom interactions NBONDS: found 87400 intra-atom interactions NBONDS: found 87423 intra-atom interactions NBONDS: found 87451 intra-atom interactions NBONDS: found 87429 intra-atom interactions NBONDS: found 87389 intra-atom interactions NBONDS: found 87374 intra-atom interactions NBONDS: found 87434 intra-atom interactions NBONDS: found 87475 intra-atom interactions NBONDS: found 87471 intra-atom interactions NBONDS: found 87430 intra-atom interactions NBONDS: found 87380 intra-atom interactions NBONDS: found 87318 intra-atom interactions NBONDS: found 87299 intra-atom interactions NBONDS: found 87340 intra-atom interactions NBONDS: found 87372 intra-atom interactions NBONDS: found 87389 intra-atom interactions NBONDS: found 87370 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87373 intra-atom interactions NBONDS: found 87381 intra-atom interactions NBONDS: found 87373 intra-atom interactions NBONDS: found 87358 intra-atom interactions NBONDS: found 87413 intra-atom interactions NBONDS: found 87423 intra-atom interactions NBONDS: found 87391 intra-atom interactions NBONDS: found 87346 intra-atom interactions NBONDS: found 87305 intra-atom interactions NBONDS: found 87307 intra-atom interactions NBONDS: found 87328 intra-atom interactions NBONDS: found 87350 intra-atom interactions NBONDS: found 87409 intra-atom interactions NBONDS: found 87443 intra-atom interactions NBONDS: found 87462 intra-atom interactions NBONDS: found 87462 intra-atom interactions NBONDS: found 87434 intra-atom interactions NBONDS: found 87379 intra-atom interactions NBONDS: found 87364 intra-atom interactions NBONDS: found 87340 intra-atom interactions NBONDS: found 87321 intra-atom interactions NBONDS: found 87311 intra-atom interactions NBONDS: found 87315 intra-atom interactions NBONDS: found 87332 intra-atom interactions NBONDS: found 87331 intra-atom interactions NBONDS: found 87328 intra-atom interactions NBONDS: found 87346 intra-atom interactions NBONDS: found 87368 intra-atom interactions NBONDS: found 87393 intra-atom interactions NBONDS: found 87412 intra-atom interactions NBONDS: found 87385 intra-atom interactions NBONDS: found 87370 intra-atom interactions NBONDS: found 87371 intra-atom interactions NBONDS: found 87390 intra-atom interactions NBONDS: found 87396 intra-atom interactions NBONDS: found 87396 intra-atom interactions NBONDS: found 87389 intra-atom interactions NBONDS: found 87375 intra-atom interactions NBONDS: found 87361 intra-atom interactions NBONDS: found 87362 intra-atom interactions NBONDS: found 87364 intra-atom interactions NBONDS: found 87383 intra-atom interactions NBONDS: found 87369 intra-atom interactions NBONDS: found 87354 intra-atom interactions NBONDS: found 87343 intra-atom interactions NBONDS: found 87335 intra-atom interactions NBONDS: found 87325 intra-atom interactions NBONDS: found 87332 intra-atom interactions NBONDS: found 87339 intra-atom interactions NBONDS: found 87335 intra-atom interactions NBONDS: found 87348 intra-atom interactions NBONDS: found 87365 intra-atom interactions NBONDS: found 87372 intra-atom interactions NBONDS: found 87410 intra-atom interactions NBONDS: found 87439 intra-atom interactions NBONDS: found 87450 intra-atom interactions NBONDS: found 87401 intra-atom interactions NBONDS: found 87362 intra-atom interactions NBONDS: found 87343 intra-atom interactions NBONDS: found 87315 intra-atom interactions NBONDS: found 87284 intra-atom interactions NBONDS: found 87280 intra-atom interactions NBONDS: found 87308 intra-atom interactions NBONDS: found 87331 intra-atom interactions NBONDS: found 87367 intra-atom interactions NBONDS: found 87408 intra-atom interactions NBONDS: found 87357 intra-atom interactions NBONDS: found 87316 intra-atom interactions NBONDS: found 87299 intra-atom interactions NBONDS: found 87335 intra-atom interactions NBONDS: found 87371 intra-atom interactions NBONDS: found 87415 intra-atom interactions NBONDS: found 87429 intra-atom interactions NBONDS: found 87418 intra-atom interactions NBONDS: found 87378 intra-atom interactions NBONDS: found 87371 intra-atom interactions NBONDS: found 87402 intra-atom interactions NBONDS: found 87404 intra-atom interactions NBONDS: found 87403 intra-atom interactions NBONDS: found 87390 intra-atom interactions NBONDS: found 87424 intra-atom interactions NBONDS: found 87478 intra-atom interactions NBONDS: found 87502 intra-atom interactions NBONDS: found 87472 intra-atom interactions NBONDS: found 87432 intra-atom interactions NBONDS: found 87377 intra-atom interactions NBONDS: found 87320 intra-atom interactions NBONDS: found 87281 intra-atom interactions NBONDS: found 87301 intra-atom interactions NBONDS: found 87336 intra-atom interactions NBONDS: found 87398 intra-atom interactions NBONDS: found 87399 intra-atom interactions NBONDS: found 87391 intra-atom interactions NBONDS: found 87374 intra-atom interactions NBONDS: found 87400 intra-atom interactions NBONDS: found 87415 intra-atom interactions NBONDS: found 87429 intra-atom interactions NBONDS: found 87412 intra-atom interactions NBONDS: found 87386 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87365 intra-atom interactions NBONDS: found 87367 intra-atom interactions NBONDS: found 87333 intra-atom interactions NBONDS: found 87341 intra-atom interactions NBONDS: found 87342 intra-atom interactions NBONDS: found 87350 intra-atom interactions NBONDS: found 87359 intra-atom interactions NBONDS: found 87333 intra-atom interactions NBONDS: found 87334 intra-atom interactions NBONDS: found 87338 intra-atom interactions NBONDS: found 87363 intra-atom interactions NBONDS: found 87390 intra-atom interactions NBONDS: found 87416 intra-atom interactions NBONDS: found 87418 intra-atom interactions NBONDS: found 87437 intra-atom interactions NBONDS: found 87416 intra-atom interactions NBONDS: found 87456 intra-atom interactions NBONDS: found 87457 intra-atom interactions NBONDS: found 87456 intra-atom interactions NBONDS: found 87441 intra-atom interactions NBONDS: found 87382 intra-atom interactions NBONDS: found 87337 intra-atom interactions NBONDS: found 87296 intra-atom interactions NBONDS: found 87298 intra-atom interactions NBONDS: found 87308 intra-atom interactions NBONDS: found 87338 intra-atom interactions NBONDS: found 87369 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87393 intra-atom interactions NBONDS: found 87401 intra-atom interactions NBONDS: found 87422 intra-atom interactions NBONDS: found 87428 intra-atom interactions NBONDS: found 87426 intra-atom interactions NBONDS: found 87382 intra-atom interactions NBONDS: found 87326 intra-atom interactions NBONDS: found 87290 intra-atom interactions NBONDS: found 87266 intra-atom interactions NBONDS: found 87264 intra-atom interactions NBONDS: found 87272 intra-atom interactions NBONDS: found 87310 intra-atom interactions NBONDS: found 87347 intra-atom interactions NBONDS: found 87390 intra-atom interactions NBONDS: found 87415 intra-atom interactions NBONDS: found 87416 intra-atom interactions NBONDS: found 87426 intra-atom interactions NBONDS: found 87425 intra-atom interactions NBONDS: found 87409 intra-atom interactions NBONDS: found 87382 intra-atom interactions NBONDS: found 87361 intra-atom interactions NBONDS: found 87337 intra-atom interactions NBONDS: found 87349 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87408 intra-atom interactions NBONDS: found 87443 intra-atom interactions NBONDS: found 87466 intra-atom interactions NBONDS: found 87438 intra-atom interactions NBONDS: found 87413 intra-atom interactions NBONDS: found 87393 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87367 intra-atom interactions NBONDS: found 87346 intra-atom interactions NBONDS: found 87322 intra-atom interactions NBONDS: found 87342 intra-atom interactions NBONDS: found 87328 intra-atom interactions NBONDS: found 87321 intra-atom interactions NBONDS: found 87342 intra-atom interactions NBONDS: found 87366 intra-atom interactions NBONDS: found 87396 intra-atom interactions NBONDS: found 87402 intra-atom interactions NBONDS: found 87401 intra-atom interactions NBONDS: found 87417 intra-atom interactions NBONDS: found 87416 intra-atom interactions NBONDS: found 87426 intra-atom interactions NBONDS: found 87381 intra-atom interactions NBONDS: found 87356 intra-atom interactions NBONDS: found 87339 intra-atom interactions NBONDS: found 87324 intra-atom interactions NBONDS: found 87313 intra-atom interactions NBONDS: found 87329 intra-atom interactions NBONDS: found 87343 intra-atom interactions NBONDS: found 87390 intra-atom interactions NBONDS: found 87419 intra-atom interactions NBONDS: found 87416 intra-atom interactions NBONDS: found 87427 intra-atom interactions NBONDS: found 87422 intra-atom interactions NBONDS: found 87404 intra-atom interactions NBONDS: found 87379 intra-atom interactions NBONDS: found 87354 intra-atom interactions NBONDS: found 87358 intra-atom interactions NBONDS: found 87364 intra-atom interactions NBONDS: found 87363 intra-atom interactions NBONDS: found 87376 intra-atom interactions NBONDS: found 87384 intra-atom interactions NBONDS: found 87402 intra-atom interactions NBONDS: found 87377 intra-atom interactions NBONDS: found 87347 intra-atom interactions NBONDS: found 87333 intra-atom interactions NBONDS: found 87322 intra-atom interactions NBONDS: found 87343 intra-atom interactions NBONDS: found 87364 intra-atom interactions NBONDS: found 87379 intra-atom interactions NBONDS: found 87404 intra-atom interactions NBONDS: found 87434 intra-atom interactions NBONDS: found 87442 intra-atom interactions NBONDS: found 87449 intra-atom interactions NBONDS: found 87442 intra-atom interactions NBONDS: found 87394 intra-atom interactions NBONDS: found 87377 intra-atom interactions NBONDS: found 87395 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=18990.104 E(kin)=13265.922 temperature=5501.208 | | Etotal =5724.182 grad(E)=128.427 E(BOND)=802.857 E(ANGL)=870.691 | | E(DIHE)=11.771 E(IMPR)=3990.632 E(VDW )=48.230 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.69383 -18.65462 17.20689 velocity [A/ps] : 2.30855 -1.35881 3.42789 ang. mom. [amu A/ps] : -22808.76812 -39037.82239 6085.26577 kin. ener. [Kcal/mol] : 19.12191 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 87402 intra-atom interactions NBONDS: found 87403 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =5240.095 grad(E)=298.144 E(BOND)=156.280 E(ANGL)=1460.051 | | E(DIHE)=11.685 E(IMPR)=3556.413 E(VDW )=55.667 | ------------------------------------------------------------------------------- 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 ) 1.291 0.980 0.311 97.005 1000.000 ( 44 NE | 44 HE ) 1.183 0.980 0.203 41.318 1000.000 ( 75 NE | 75 HE ) 1.110 0.980 0.130 16.840 1000.000 Number of violations greater 0.020: 3 RMS deviation= 0.014 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 CD | 13 NE | 13 HE ) 70.849 118.099 -47.250 340.034 500.000 ( 13 HE | 13 NE | 13 CZ ) 162.115 119.249 42.866 279.864 500.000 ( 44 CD | 44 NE | 44 HE ) 96.454 118.099 -21.645 71.358 500.000 ( 44 HE | 44 NE | 44 CZ ) 139.045 119.249 19.796 59.687 500.000 ( 75 CD | 75 NE | 75 HE ) 70.982 118.099 -47.117 338.127 500.000 ( 75 HE | 75 NE | 75 CZ ) 160.929 119.249 41.681 264.601 500.000 Number of violations greater 5.000: 6 RMS deviation= 2.272 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_8_cns.pdb opened. CNSsolve> CNSsolve>stop ============================================================ Maximum dynamic memory allocation: 980484 bytes Maximum dynamic memory overhead: 864 bytes Program started at: 08:45:15 on 12-Jan-04 Program stopped at: 08:45:37 on 12-Jan-04 CPU time used: 21.7400 seconds ============================================================