============================================================ | | | 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: 08:45:37 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_9.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_9_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 9 COOR>ATOM 1471 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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 1.472600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.47260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -0.786400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.786400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.149900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.14990 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 5.024857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.02486 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 2.201286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.20129 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -1.676857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.67686 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 28.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.999909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.99991 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 2.796909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.79691 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.149091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.14909 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 43.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 11.036200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.0362 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 2.063800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.06380 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -1.780200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.78020 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 13.768875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.7689 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 5.882750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.88275 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -3.554500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.55450 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.666800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.6668 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 2.987800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.98780 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -0.093600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.936000E-01 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.070545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.0705 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.044727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.04473 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.324000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.32400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.307818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.3078 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.132636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.13264 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.271364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.27136 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.507364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.5074 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.548182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.54818 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.449273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.44927 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.790455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.7905 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.614000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.61400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.337182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.3372 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.309273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3093 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.471727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.47173 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.059545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.0595 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 13.000389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0004 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -5.619278 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.61928 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 15.493222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.4932 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 18.270857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2709 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -11.166286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.1663 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 18.572214 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.5722 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.197000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1970 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -12.263091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2631 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.463545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.4635 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 14.468545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.4685 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -12.636636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.6366 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 24.744909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.7449 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 260.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 14.683000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.6830 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -16.552500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.5525 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 23.495300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.4953 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 17.381800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3818 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -15.018000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.0180 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 20.586600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.5866 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 15.147556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.1476 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -15.701778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.7018 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 18.328000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.3280 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 15.560400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.5604 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -14.305400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.3054 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 14.478900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.4789 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.100545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1005 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.084273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.0843 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.890091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.8901 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 11.944400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9444 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -10.595200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.5952 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 10.448600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.4486 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 14.087500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0875 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -8.339750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.33975 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 8.302125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.30213 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.952545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9525 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.557727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.55773 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.791909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.79191 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 12.585571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5856 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -1.551571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.55157 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 6.072571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.07257 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 12.829667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8297 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -0.333944 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.333944 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 9.680722 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.68072 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 12.937875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.9379 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 5.058000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.05800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 7.472625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.47263 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 16.722400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.7224 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.420300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.42030 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 8.704700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.70470 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 12.883857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8839 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 9.602571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.60257 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 9.024429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.02443 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 430.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.140364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1404 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.537182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.53718 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.650364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.6504 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.881909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.88191 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.024364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.02436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 14.167364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.1674 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.775100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7751 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 5.891000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.89100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.629000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.6290 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 6.350111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.35011 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 5.688222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.68822 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 17.495556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.4956 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 485.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 6.760857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.76086 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 3.884571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.88457 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 14.258143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.2581 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.110273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.1103 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.427727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.42773 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.539091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.5391 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.203364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.20336 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.986818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.986818 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.210091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.2101 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.581091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.58109 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.514091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.514091 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.062727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.0627 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.584727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.58473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.048182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.04818 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.238273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.2383 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.351400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.35140 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -4.329800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.32980 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 16.925900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.9259 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.335000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.33500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.482727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.48273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.159545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.1595 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 2.041333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.04133 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -5.034889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.03489 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 14.046778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.0468 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 5.508727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.50873 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.447545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.44755 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.687636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.6876 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = 5.183182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.18318 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = -9.846455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.84645 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = 20.282136 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2821 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 1.404250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.40425 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -11.623375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6234 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 18.692375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.6924 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -3.435214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.43521 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -9.506429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.50643 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 17.806000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.8060 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.303727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.30373 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.668818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.6688 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.787091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.7871 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.724909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.724909 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.225909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.2259 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 22.792364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.7924 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.486818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.48682 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -15.240455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2405 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 25.632455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.6325 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -0.654200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.654200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -13.569000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.5690 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 29.505400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.5054 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 1.320400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.32040 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -10.810200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.8102 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 26.797800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.7978 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 3.665000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.66500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -8.661500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.66150 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 25.023000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.0230 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.538909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.538909 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.793000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.79300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.993091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.9931 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.590909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.59091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.743000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.74300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 23.912909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.9129 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.643200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.64320 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 0.304100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.304100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 23.268900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.2689 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 2.693455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.69345 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -0.125545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.125545 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 27.697273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.6973 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.222091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.22209 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.958636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.95864 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 27.687636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.6876 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.343400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.34340 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -3.675100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.67510 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 24.022700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.0227 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.980636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9806 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -0.697364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.697364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 25.916727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.9167 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.718182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.7182 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -0.507000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.507000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.654091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.6541 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.714273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.7143 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -0.978636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.978636 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 24.177000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.1770 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 20.003667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0037 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 0.349556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.349556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 21.090222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.0902 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 23.166857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.1669 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 0.294143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.294143 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 23.177857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1779 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 21.841600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.8416 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 0.832200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.832200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 26.123600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.1236 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.969818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.9698 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.518727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.51873 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 25.367818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.3678 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 16.054900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.0549 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.347700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.34770 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 26.176000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.1760 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 14.554545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5545 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.260545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.26055 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.942091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.9421 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.882091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8821 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.095091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.09509 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 22.801182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.8012 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 8.644000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.64400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.194900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.19490 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 21.176200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.1762 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 9.513444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.51344 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 11.674556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.6746 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 21.102778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.1028 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1065.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.247182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.2472 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.460455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.4605 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.509818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.5098 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1087.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.617636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.6176 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.814364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.8144 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 14.913455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.9135 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 15.628500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.6285 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.176400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.17640 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.421600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.4216 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.126000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.067909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.0679 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.373273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.3733 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.397900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3979 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 12.431100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.4311 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 16.279400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.2794 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 18.028737 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.0287 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 8.084474 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.08447 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 19.290263 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.2903 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 21.833357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.8334 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 6.500500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.50050 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 13.195143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.1951 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 25.146889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.1469 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 9.966000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.96600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 13.467556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.4676 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 24.497125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.4971 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 13.047250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.0473 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 11.206250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.2063 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 28.287900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.2879 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.811100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.8111 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.468700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.4687 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 27.970556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.9706 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 9.419444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.41944 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 10.367111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.3671 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 25.607800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.6078 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 8.638200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.63820 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.107400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.10740 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 25.556364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.5564 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.001182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.00118 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.522182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.52218 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 24.277143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2771 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 2.755857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.75586 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 4.048571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.04857 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 22.661600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.6616 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -0.026200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.262000E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 3.603600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.60360 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 23.073571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.0736 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -1.164000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.16400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 6.546286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.54629 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 22.323900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.3239 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -4.371900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.37190 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 8.894500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.89450 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.490636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.4906 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.236909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.23691 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.056000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.0560 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.680364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.6804 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.305727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.30573 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.423818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.4238 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.477000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4770 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.764900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.76490 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.547800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.5478 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 19.653125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.6531 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -4.844625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.84463 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 21.551563 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.5516 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.826900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8269 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -5.990000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.99000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 22.477400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.4774 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.943000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.9430 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.081364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.08136 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 26.694182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.6942 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.406909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.4069 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -8.822000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.82200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 27.381273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.3813 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1441.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.090000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.09000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.919455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.91945 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 30.414364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.4144 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 5.537143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.53714 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -9.176857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.17686 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 32.015000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.0150 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 2.153625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.15363 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -7.859125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.85913 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 32.396750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.3968 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -0.135900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.135900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -7.822800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.82280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 36.114400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.1144 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.379182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.37918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -10.904273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.9043 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 33.908818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.9088 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.992545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.99255 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.761455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.7615 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 35.860182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.8602 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.814727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.81473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.927455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9275 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 31.849545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.8495 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.652727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.65273 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.937818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.9378 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 30.096545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.0965 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -8.546700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.54670 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -19.132400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.1324 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 26.512300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.5123 (real) CNSsolve> CNSsolve> do (x=$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 " -1 -GLU -HT2 " and " -1 -GLU -CA " only 0.09 A apart %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 98541 intra-atom interactions NBONDS: found 15 nonbonded violations %atoms " -5 -HIS -HN " and " -5 -HIS -CB " only 0.07 A apart %atoms " -13 -ARG -HG1 " and " -13 -ARG -HD2 " only 0.09 A apart NBONDS: found 97067 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 92179 intra-atom interactions NBONDS: found 89225 intra-atom interactions NBONDS: found 89821 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =406918.660 grad(E)=582.739 E(BOND)=58824.283 E(ANGL)=196126.034 | | E(VDW )=151968.343 | ------------------------------------------------------------------------------- NBONDS: found 90352 intra-atom interactions NBONDS: found 90404 intra-atom interactions NBONDS: found 90256 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =148916.736 grad(E)=342.410 E(BOND)=22156.251 E(ANGL)=51299.509 | | E(VDW )=75460.976 | ------------------------------------------------------------------------------- NBONDS: found 90215 intra-atom interactions NBONDS: found 90257 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =128192.148 grad(E)=320.965 E(BOND)=19212.412 E(ANGL)=40489.701 | | E(VDW )=68490.034 | ------------------------------------------------------------------------------- NBONDS: found 90316 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =126996.950 grad(E)=320.735 E(BOND)=19768.126 E(ANGL)=39613.059 | | E(VDW )=67615.765 | ------------------------------------------------------------------------------- NBONDS: found 90352 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =126784.466 grad(E)=320.164 E(BOND)=19665.476 E(ANGL)=39464.791 | | E(VDW )=67654.199 | ------------------------------------------------------------------------------- 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)=498450.144 E(kin)=719.635 temperature=298.423 | | Etotal =497730.509 grad(E)=667.521 E(BOND)=19665.476 E(ANGL)=39464.791 | | E(IMPR)=438600.242 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=322343.641 E(kin)=52585.453 temperature=21806.513 | | Etotal =269758.188 grad(E)=397.027 E(BOND)=37607.416 E(ANGL)=98132.569 | | E(IMPR)=134018.203 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.95948 -2.09196 17.61612 velocity [A/ps] : -0.75546 -0.73161 -1.06203 ang. mom. [amu A/ps] :-198840.28989 257039.74975-141582.55607 kin. ener. [Kcal/mol] : 43.19320 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2427 NBONDS: found 89928 intra-atom interactions NBONDS: found 89584 intra-atom interactions NBONDS: found 89867 intra-atom interactions NBONDS: found 89767 intra-atom interactions NBONDS: found 89809 intra-atom interactions NBONDS: found 89820 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =248314.853 grad(E)=393.867 E(BOND)=35995.111 E(ANGL)=68347.588 | | E(IMPR)=103501.734 E(VDW )=40470.421 | ------------------------------------------------------------------------------- NBONDS: found 90010 intra-atom interactions NBONDS: found 90164 intra-atom interactions NBONDS: found 90176 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =155153.457 grad(E)=271.265 E(BOND)=19264.653 E(ANGL)=24934.436 | | E(IMPR)=70183.926 E(VDW )=40770.441 | ------------------------------------------------------------------------------- NBONDS: found 90257 intra-atom interactions NBONDS: found 90281 intra-atom interactions --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =139280.070 grad(E)=275.073 E(BOND)=18551.985 E(ANGL)=22640.576 | | E(IMPR)=57866.618 E(VDW )=40220.891 | ------------------------------------------------------------------------------- NBONDS: found 90270 intra-atom interactions NBONDS: found 90246 intra-atom interactions NBONDS: found 90267 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =126553.015 grad(E)=271.219 E(BOND)=17953.625 E(ANGL)=21640.477 | | E(IMPR)=47486.313 E(VDW )=39472.600 | ------------------------------------------------------------------------------- NBONDS: found 90192 intra-atom interactions NBONDS: found 90238 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =108544.966 grad(E)=267.100 E(BOND)=17137.264 E(ANGL)=17653.268 | | E(IMPR)=34889.567 E(VDW )=38864.866 | ------------------------------------------------------------------------------- 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)=109294.993 E(kin)=750.027 temperature=311.027 | | Etotal =108544.966 grad(E)=267.100 E(BOND)=17137.264 E(ANGL)=17653.268 | | E(IMPR)=34889.567 E(VDW )=38864.866 | ------------------------------------------------------------------------------- NBONDS: found 90208 intra-atom interactions NBONDS: found 90287 intra-atom interactions NBONDS: found 90310 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=103086.914 E(kin)=3727.960 temperature=1545.937 | | Etotal =99358.954 grad(E)=272.236 E(BOND)=18055.665 E(ANGL)=14188.536 | | E(IMPR)=29086.694 E(VDW )=38028.059 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.96322 -2.07084 17.62363 velocity [A/ps] : -0.46477 0.05247 -0.10769 ang. mom. [amu A/ps] : -48846.25638 -74341.63931 -54246.46311 kin. ener. [Kcal/mol] : 4.45410 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 88452 intra-atom interactions NBONDS: found 88926 intra-atom interactions NBONDS: found 88923 intra-atom interactions NBONDS: found 88948 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =28355.183 grad(E)=63.387 E(BOND)=1170.007 E(ANGL)=8950.237 | | E(IMPR)=18233.036 E(VDW )=1.904 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =28320.164 grad(E)=63.044 E(BOND)=1160.613 E(ANGL)=8922.643 | | E(IMPR)=18235.005 E(VDW )=1.903 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =28320.072 grad(E)=63.043 E(BOND)=1160.588 E(ANGL)=8922.570 | | E(IMPR)=18235.011 E(VDW )=1.903 | ------------------------------------------------------------------------------- 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)=29048.708 E(kin)=728.636 temperature=302.156 | | Etotal =28320.072 grad(E)=63.043 E(BOND)=1160.588 E(ANGL)=8922.570 | | E(IMPR)=18235.011 E(VDW )=1.903 | ------------------------------------------------------------------------------- NBONDS: found 88954 intra-atom interactions NBONDS: found 88974 intra-atom interactions NBONDS: found 88956 intra-atom interactions NBONDS: found 88948 intra-atom interactions NBONDS: found 88948 intra-atom interactions NBONDS: found 88932 intra-atom interactions NBONDS: found 88920 intra-atom interactions NBONDS: found 88959 intra-atom interactions NBONDS: found 88938 intra-atom interactions NBONDS: found 88945 intra-atom interactions NBONDS: found 88952 intra-atom interactions NBONDS: found 88958 intra-atom interactions NBONDS: found 88952 intra-atom interactions NBONDS: found 88954 intra-atom interactions NBONDS: found 88937 intra-atom interactions NBONDS: found 88913 intra-atom interactions NBONDS: found 88926 intra-atom interactions NBONDS: found 88958 intra-atom interactions NBONDS: found 88992 intra-atom interactions NBONDS: found 88975 intra-atom interactions NBONDS: found 88935 intra-atom interactions NBONDS: found 88970 intra-atom interactions NBONDS: found 88998 intra-atom interactions NBONDS: found 89010 intra-atom interactions NBONDS: found 89021 intra-atom interactions NBONDS: found 89008 intra-atom interactions NBONDS: found 88935 intra-atom interactions NBONDS: found 88941 intra-atom interactions NBONDS: found 88947 intra-atom interactions NBONDS: found 88959 intra-atom interactions NBONDS: found 88980 intra-atom interactions NBONDS: found 88977 intra-atom interactions NBONDS: found 88968 intra-atom interactions NBONDS: found 88968 intra-atom interactions NBONDS: found 88977 intra-atom interactions NBONDS: found 88942 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=4910.333 E(kin)=896.963 temperature=371.959 | | Etotal =4013.370 grad(E)=89.668 E(BOND)=527.064 E(ANGL)=755.881 | | E(IMPR)=2729.704 E(VDW )=0.721 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.96503 -2.07080 17.62523 velocity [A/ps] : -0.16551 0.09755 0.23329 ang. mom. [amu A/ps] : -35002.25993 47602.09881 -2376.98799 kin. ener. [Kcal/mol] : 1.76596 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 88948 intra-atom interactions NBONDS: found 88935 intra-atom interactions NBONDS: found 88957 intra-atom interactions NBONDS: found 88945 intra-atom interactions NBONDS: found 88955 intra-atom interactions NBONDS: found 88947 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =1964.021 grad(E)=56.143 E(BOND)=453.707 E(ANGL)=1328.955 | | E(DIHE)=82.475 E(IMPR)=35.274 E(VDW )=63.609 | ------------------------------------------------------------------------------- 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)=2713.148 E(kin)=749.274 temperature=310.714 | | Etotal =1963.875 grad(E)=56.140 E(BOND)=453.692 E(ANGL)=1328.821 | | E(DIHE)=82.475 E(IMPR)=35.278 E(VDW )=63.608 | ------------------------------------------------------------------------------- NBONDS: found 88909 intra-atom interactions NBONDS: found 88923 intra-atom interactions NBONDS: found 88939 intra-atom interactions NBONDS: found 88960 intra-atom interactions NBONDS: found 88972 intra-atom interactions NBONDS: found 88959 intra-atom interactions NBONDS: found 88902 intra-atom interactions NBONDS: found 88904 intra-atom interactions NBONDS: found 88887 intra-atom interactions NBONDS: found 88907 intra-atom interactions NBONDS: found 88885 intra-atom interactions NBONDS: found 88884 intra-atom interactions NBONDS: found 88881 intra-atom interactions NBONDS: found 88865 intra-atom interactions NBONDS: found 88868 intra-atom interactions NBONDS: found 88900 intra-atom interactions NBONDS: found 88920 intra-atom interactions NBONDS: found 88915 intra-atom interactions NBONDS: found 88901 intra-atom interactions NBONDS: found 88880 intra-atom interactions NBONDS: found 88886 intra-atom interactions NBONDS: found 88892 intra-atom interactions NBONDS: found 88917 intra-atom interactions NBONDS: found 88917 intra-atom interactions NBONDS: found 88895 intra-atom interactions NBONDS: found 88878 intra-atom interactions NBONDS: found 88874 intra-atom interactions NBONDS: found 88861 intra-atom interactions NBONDS: found 88863 intra-atom interactions NBONDS: found 88860 intra-atom interactions NBONDS: found 88854 intra-atom interactions NBONDS: found 88873 intra-atom interactions NBONDS: found 88859 intra-atom interactions NBONDS: found 88840 intra-atom interactions NBONDS: found 88860 intra-atom interactions NBONDS: found 88872 intra-atom interactions NBONDS: found 88873 intra-atom interactions NBONDS: found 88862 intra-atom interactions NBONDS: found 88887 intra-atom interactions NBONDS: found 88892 intra-atom interactions NBONDS: found 88895 intra-atom interactions NBONDS: found 88889 intra-atom interactions NBONDS: found 88907 intra-atom interactions NBONDS: found 88908 intra-atom interactions NBONDS: found 88914 intra-atom interactions NBONDS: found 88916 intra-atom interactions NBONDS: found 88913 intra-atom interactions NBONDS: found 88914 intra-atom interactions NBONDS: found 88917 intra-atom interactions NBONDS: found 88929 intra-atom interactions NBONDS: found 88917 intra-atom interactions NBONDS: found 88923 intra-atom interactions NBONDS: found 88915 intra-atom interactions NBONDS: found 88904 intra-atom interactions NBONDS: found 88921 intra-atom interactions NBONDS: found 88914 intra-atom interactions NBONDS: found 88923 intra-atom interactions NBONDS: found 88921 intra-atom interactions NBONDS: found 88894 intra-atom interactions NBONDS: found 88878 intra-atom interactions NBONDS: found 88863 intra-atom interactions NBONDS: found 88860 intra-atom interactions NBONDS: found 88880 intra-atom interactions NBONDS: found 88885 intra-atom interactions NBONDS: found 88884 intra-atom interactions NBONDS: found 88879 intra-atom interactions NBONDS: found 88878 intra-atom interactions NBONDS: found 88900 intra-atom interactions NBONDS: found 88920 intra-atom interactions NBONDS: found 88937 intra-atom interactions NBONDS: found 88949 intra-atom interactions NBONDS: found 88953 intra-atom interactions NBONDS: found 88949 intra-atom interactions NBONDS: found 88975 intra-atom interactions NBONDS: found 88985 intra-atom interactions NBONDS: found 88961 intra-atom interactions NBONDS: found 88955 intra-atom interactions NBONDS: found 88931 intra-atom interactions NBONDS: found 88914 intra-atom interactions NBONDS: found 88892 intra-atom interactions NBONDS: found 88873 intra-atom interactions NBONDS: found 88858 intra-atom interactions NBONDS: found 88860 intra-atom interactions NBONDS: found 88876 intra-atom interactions NBONDS: found 88901 intra-atom interactions NBONDS: found 88907 intra-atom interactions NBONDS: found 88940 intra-atom interactions NBONDS: found 88917 intra-atom interactions NBONDS: found 88910 intra-atom interactions NBONDS: found 88899 intra-atom interactions NBONDS: found 88881 intra-atom interactions NBONDS: found 88883 intra-atom interactions NBONDS: found 88897 intra-atom interactions NBONDS: found 88907 intra-atom interactions NBONDS: found 88922 intra-atom interactions NBONDS: found 88920 intra-atom interactions NBONDS: found 88917 intra-atom interactions NBONDS: found 88910 intra-atom interactions NBONDS: found 88907 intra-atom interactions NBONDS: found 88949 intra-atom interactions NBONDS: found 88948 intra-atom interactions NBONDS: found 88941 intra-atom interactions NBONDS: found 88942 intra-atom interactions NBONDS: found 88925 intra-atom interactions NBONDS: found 88898 intra-atom interactions NBONDS: found 88885 intra-atom interactions NBONDS: found 88893 intra-atom interactions NBONDS: found 88886 intra-atom interactions NBONDS: found 88879 intra-atom interactions NBONDS: found 88882 intra-atom interactions NBONDS: found 88885 intra-atom interactions NBONDS: found 88900 intra-atom interactions NBONDS: found 88923 intra-atom interactions NBONDS: found 88941 intra-atom interactions NBONDS: found 88940 intra-atom interactions NBONDS: found 88894 intra-atom interactions NBONDS: found 88844 intra-atom interactions NBONDS: found 88835 intra-atom interactions NBONDS: found 88823 intra-atom interactions NBONDS: found 88780 intra-atom interactions NBONDS: found 88817 intra-atom interactions NBONDS: found 88873 intra-atom interactions NBONDS: found 88897 intra-atom interactions NBONDS: found 88911 intra-atom interactions NBONDS: found 88919 intra-atom interactions NBONDS: found 88898 intra-atom interactions NBONDS: found 88873 intra-atom interactions NBONDS: found 88863 intra-atom interactions NBONDS: found 88849 intra-atom interactions NBONDS: found 88858 intra-atom interactions NBONDS: found 88870 intra-atom interactions NBONDS: found 88903 intra-atom interactions NBONDS: found 88902 intra-atom interactions NBONDS: found 88888 intra-atom interactions NBONDS: found 88852 intra-atom interactions NBONDS: found 88827 intra-atom interactions NBONDS: found 88819 intra-atom interactions NBONDS: found 88802 intra-atom interactions NBONDS: found 88835 intra-atom interactions NBONDS: found 88864 intra-atom interactions NBONDS: found 88927 intra-atom interactions NBONDS: found 88927 intra-atom interactions NBONDS: found 88936 intra-atom interactions NBONDS: found 88890 intra-atom interactions NBONDS: found 88827 intra-atom interactions NBONDS: found 88819 intra-atom interactions NBONDS: found 88812 intra-atom interactions NBONDS: found 88829 intra-atom interactions NBONDS: found 88862 intra-atom interactions NBONDS: found 88865 intra-atom interactions NBONDS: found 88860 intra-atom interactions NBONDS: found 88862 intra-atom interactions NBONDS: found 88858 intra-atom interactions NBONDS: found 88871 intra-atom interactions NBONDS: found 88874 intra-atom interactions NBONDS: found 88856 intra-atom interactions NBONDS: found 88833 intra-atom interactions NBONDS: found 88821 intra-atom interactions NBONDS: found 88808 intra-atom interactions NBONDS: found 88833 intra-atom interactions NBONDS: found 88852 intra-atom interactions NBONDS: found 88874 intra-atom interactions NBONDS: found 88880 intra-atom interactions NBONDS: found 88879 intra-atom interactions NBONDS: found 88898 intra-atom interactions NBONDS: found 88903 intra-atom interactions NBONDS: found 88892 intra-atom interactions NBONDS: found 88888 intra-atom interactions NBONDS: found 88861 intra-atom interactions NBONDS: found 88865 intra-atom interactions NBONDS: found 88888 intra-atom interactions NBONDS: found 88890 intra-atom interactions NBONDS: found 88902 intra-atom interactions NBONDS: found 88909 intra-atom interactions NBONDS: found 88911 intra-atom interactions NBONDS: found 88911 intra-atom interactions NBONDS: found 88899 intra-atom interactions NBONDS: found 88905 intra-atom interactions NBONDS: found 88891 intra-atom interactions NBONDS: found 88886 intra-atom interactions NBONDS: found 88872 intra-atom interactions NBONDS: found 88862 intra-atom interactions NBONDS: found 88853 intra-atom interactions NBONDS: found 88853 intra-atom interactions NBONDS: found 88849 intra-atom interactions NBONDS: found 88860 intra-atom interactions NBONDS: found 88868 intra-atom interactions NBONDS: found 88865 intra-atom interactions NBONDS: found 88884 intra-atom interactions NBONDS: found 88905 intra-atom interactions NBONDS: found 88909 intra-atom interactions NBONDS: found 88920 intra-atom interactions NBONDS: found 88910 intra-atom interactions NBONDS: found 88914 intra-atom interactions NBONDS: found 88914 intra-atom interactions NBONDS: found 88907 intra-atom interactions NBONDS: found 88910 intra-atom interactions NBONDS: found 88926 intra-atom interactions NBONDS: found 88921 intra-atom interactions NBONDS: found 88907 intra-atom interactions NBONDS: found 88907 intra-atom interactions NBONDS: found 88897 intra-atom interactions NBONDS: found 88901 intra-atom interactions NBONDS: found 88906 intra-atom interactions NBONDS: found 88920 intra-atom interactions NBONDS: found 88942 intra-atom interactions NBONDS: found 88952 intra-atom interactions NBONDS: found 88955 intra-atom interactions NBONDS: found 88940 intra-atom interactions NBONDS: found 88924 intra-atom interactions NBONDS: found 88873 intra-atom interactions NBONDS: found 88871 intra-atom interactions NBONDS: found 88846 intra-atom interactions NBONDS: found 88831 intra-atom interactions NBONDS: found 88812 intra-atom interactions NBONDS: found 88811 intra-atom interactions NBONDS: found 88849 intra-atom interactions NBONDS: found 88876 intra-atom interactions NBONDS: found 88898 intra-atom interactions NBONDS: found 88928 intra-atom interactions NBONDS: found 88954 intra-atom interactions NBONDS: found 88974 intra-atom interactions NBONDS: found 88944 intra-atom interactions NBONDS: found 88919 intra-atom interactions NBONDS: found 88915 intra-atom interactions NBONDS: found 88914 intra-atom interactions NBONDS: found 88891 intra-atom interactions NBONDS: found 88898 intra-atom interactions NBONDS: found 88886 intra-atom interactions NBONDS: found 88890 intra-atom interactions NBONDS: found 88902 intra-atom interactions NBONDS: found 88920 intra-atom interactions NBONDS: found 88937 intra-atom interactions NBONDS: found 88961 intra-atom interactions NBONDS: found 88939 intra-atom interactions NBONDS: found 88930 intra-atom interactions NBONDS: found 88912 intra-atom interactions NBONDS: found 88899 intra-atom interactions NBONDS: found 88882 intra-atom interactions NBONDS: found 88878 intra-atom interactions NBONDS: found 88912 intra-atom interactions NBONDS: found 88915 intra-atom interactions NBONDS: found 88920 intra-atom interactions NBONDS: found 88927 intra-atom interactions NBONDS: found 88922 intra-atom interactions NBONDS: found 88911 intra-atom interactions NBONDS: found 88901 intra-atom interactions NBONDS: found 88897 intra-atom interactions NBONDS: found 88892 intra-atom interactions NBONDS: found 88875 intra-atom interactions NBONDS: found 88883 intra-atom interactions NBONDS: found 88896 intra-atom interactions NBONDS: found 88922 intra-atom interactions NBONDS: found 88940 intra-atom interactions NBONDS: found 88972 intra-atom interactions NBONDS: found 88949 intra-atom interactions NBONDS: found 88933 intra-atom interactions NBONDS: found 88912 intra-atom interactions NBONDS: found 88884 intra-atom interactions NBONDS: found 88849 intra-atom interactions NBONDS: found 88838 intra-atom interactions NBONDS: found 88851 intra-atom interactions NBONDS: found 88869 intra-atom interactions NBONDS: found 88909 intra-atom interactions NBONDS: found 88896 intra-atom interactions NBONDS: found 88849 intra-atom interactions NBONDS: found 88814 intra-atom interactions NBONDS: found 88802 intra-atom interactions NBONDS: found 88843 intra-atom interactions NBONDS: found 88888 intra-atom interactions NBONDS: found 88922 intra-atom interactions NBONDS: found 88946 intra-atom interactions NBONDS: found 88937 intra-atom interactions NBONDS: found 88906 intra-atom interactions NBONDS: found 88892 intra-atom interactions NBONDS: found 88898 intra-atom interactions NBONDS: found 88907 intra-atom interactions NBONDS: found 88900 intra-atom interactions NBONDS: found 88895 intra-atom interactions NBONDS: found 88927 intra-atom interactions NBONDS: found 88967 intra-atom interactions NBONDS: found 88953 intra-atom interactions NBONDS: found 88929 intra-atom interactions NBONDS: found 88899 intra-atom interactions NBONDS: found 88910 intra-atom interactions NBONDS: found 88908 intra-atom interactions NBONDS: found 88894 intra-atom interactions NBONDS: found 88892 intra-atom interactions NBONDS: found 88904 intra-atom interactions NBONDS: found 88893 intra-atom interactions NBONDS: found 88858 intra-atom interactions NBONDS: found 88885 intra-atom interactions NBONDS: found 88908 intra-atom interactions NBONDS: found 88910 intra-atom interactions NBONDS: found 88919 intra-atom interactions NBONDS: found 88914 intra-atom interactions NBONDS: found 88921 intra-atom interactions NBONDS: found 88933 intra-atom interactions NBONDS: found 88915 intra-atom interactions NBONDS: found 88908 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=5050.616 E(kin)=1088.380 temperature=451.337 | | Etotal =3962.236 grad(E)=92.746 E(BOND)=1384.000 E(ANGL)=504.674 | | E(DIHE)=9.916 E(IMPR)=2018.428 E(VDW )=45.217 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.21243 -2.63961 18.00132 velocity [A/ps] : -1.27731 0.34433 0.28200 ang. mom. [amu A/ps] : 2440.55625 -8497.97113 -1198.71868 kin. ener. [Kcal/mol] : 1.84854 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 88895 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =6330.759 grad(E)=312.016 E(BOND)=340.186 E(ANGL)=419.749 | | E(DIHE)=9.915 E(IMPR)=5515.591 E(VDW )=45.317 | ------------------------------------------------------------------------------- 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 ) 1.359 0.980 0.379 143.991 1000.000 ( 44 NE | 44 HE ) 1.267 0.980 0.287 82.085 1000.000 ( 75 NE | 75 HE ) 1.316 0.980 0.336 113.080 1000.000 Number of violations greater 0.020: 3 RMS deviation= 0.021 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 CD | 13 NE | 13 HE ) 105.778 118.099 -12.321 23.120 500.000 ( 13 HE | 13 NE | 13 CZ ) 105.352 119.249 -13.897 29.414 500.000 ( 44 CD | 44 NE | 44 HE ) 97.670 118.099 -20.429 63.564 500.000 ( 44 HE | 44 NE | 44 CZ ) 138.072 119.249 18.823 53.965 500.000 ( 75 CD | 75 NE | 75 HE ) 87.567 118.099 -30.532 141.983 500.000 Number of violations greater 5.000: 5 RMS deviation= 1.218 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_9_cns.pdb opened. CNSsolve> CNSsolve>stop ============================================================ Maximum dynamic memory allocation: 993180 bytes Maximum dynamic memory overhead: 880 bytes Program started at: 08:45:37 on 12-Jan-04 Program stopped at: 08:45:58 on 12-Jan-04 CPU time used: 21.7800 seconds ============================================================