============================================================ | | | 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: 08:44:32 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_6.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_6_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 6 COOR>ATOM 9196 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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 1.959200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.95920 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -0.420400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.420400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.443200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.44320 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 5.320857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.32086 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 1.392143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.39214 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -0.270857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.270857 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.172636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.17264 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.353909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.353909 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.860273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.86027 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 11.292700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.2927 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.486500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.48650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -1.334100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.33410 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 15.610500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.6105 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 2.639125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.63913 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -2.722000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.72200 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 15.454900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4549 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.363700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.36370 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 1.661400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.66140 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 14.591000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5910 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.077273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.07727 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.480545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.48055 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.160000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 2.126273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.12627 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.185818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.18582 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.869909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8699 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.016455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.01645 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.477000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.47700 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.777000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.7770 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.700909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.70091 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.276091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.27609 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.995909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9959 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.691909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.69191 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.083545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.08355 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 9.045556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.04556 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -6.154333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.15433 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 12.288833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.2888 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 11.966000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9660 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -12.716929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.7169 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 12.371571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.3716 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.385273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.38527 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.848727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.8487 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.984273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.9843 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.958182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.95818 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -16.832091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.8321 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.386818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.3868 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 5.793800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.79380 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -19.454300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.4543 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 14.603100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.6031 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 8.556400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.55640 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -17.687400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.6874 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 11.869200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.8692 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 6.007444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.00744 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -15.948111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.9481 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 10.472111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.4721 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.123700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.12370 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -13.277400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.2774 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.580700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.58070 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 302.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 5.549909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.54991 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.023818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.02382 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.131364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.13136 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 5.595200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.59520 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -7.060400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.06040 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 6.302800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.30280 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 8.421000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.42100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -5.062625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.06263 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 4.755125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.75513 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.266727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.26673 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.316364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.31636 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.613727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.61373 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 10.099000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.0990 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 1.920286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.92029 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 6.043714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.04371 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 11.151167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1512 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 1.015778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.01578 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 9.613611 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.61361 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 13.547000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5470 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 6.323000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.32300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 9.819375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.81938 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.113200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1132 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 6.241200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.24120 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.938100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.9381 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 420.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 15.646286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.6463 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 9.179286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.17929 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 13.052429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.0524 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.823273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8233 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.587818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.58782 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.657909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.6579 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.133545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1335 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.548545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.54855 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.931818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.9318 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 12.397200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3972 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 2.395500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.39550 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 19.519700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.5197 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 8.663111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.66311 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 4.610556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.61056 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 20.527556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.5276 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 7.867571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.86757 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 4.289000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.28900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 16.812571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.8126 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.691182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.69118 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.384727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.384727 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.152727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.1527 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.723727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.72373 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -0.630636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.630636 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.811091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.8111 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.631000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.63100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 2.025182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.02518 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.906000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.9060 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 5.237545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.23755 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.682818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.682818 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.366000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.3660 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.566000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.56600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -3.242200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.24220 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 15.362700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.3627 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.968636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.968636 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.946909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.94691 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.028000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.0280 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 0.024667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.246667E-01 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -0.094333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.943333E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 12.940333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.9403 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.879818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.879818 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.934818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.93482 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.586909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.5869 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = -0.498045 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.498045 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = -8.014864 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.01486 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = 15.315045 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.3150 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -4.834250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.83425 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -6.750250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.75025 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 13.771875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.7719 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 664.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -7.652643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.65264 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -1.817214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.81721 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 15.071286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.0713 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.791000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.79100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.991000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.99100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.506364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.5064 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.844727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.84473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -9.434364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.43436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.362000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.3620 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.379182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.37918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -12.263273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.387364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.3874 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.800600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.80060 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -14.819700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.8197 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 16.499500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.4995 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -2.039400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.03940 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -13.239000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.2390 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 19.660200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.6602 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -0.926375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.926375 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -10.227250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.2273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 21.377625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.3776 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 2.289636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.28964 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.745091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.74509 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.701545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.7015 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.074455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.07445 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.434636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.43464 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 22.278909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.2789 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.131100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.13110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -1.695600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.69560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 23.726100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.7261 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.946909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.946909 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -2.956273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.95627 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 26.966182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.9662 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 2.626273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.62627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.317818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.31782 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 25.409000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.4090 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 6.182400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.18240 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -5.740200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.74020 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 22.736400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.7364 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.909182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.90918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.153909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.15391 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 24.357182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.3572 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.115727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1157 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.968273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.96827 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.109818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.1098 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.797273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.7973 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -8.025545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.02555 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.573364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.5734 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 18.887444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.8874 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -6.132111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.13211 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 17.412444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.4124 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 21.606571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.6066 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -8.554000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.55400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 17.625429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.6254 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 21.149600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.1496 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -9.294400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.29440 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 20.798400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.7984 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.901091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.9011 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -6.034182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.03418 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 22.071818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.0718 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.060800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.0608 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -4.442800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.44280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 24.377000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.3770 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.071364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.0714 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.954273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.95427 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.258000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.2580 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.235909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.2359 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.299909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.29991 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 24.092455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.0925 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.336300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3363 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.246400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.24640 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 24.003600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.0036 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 16.111000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 6.866333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.86633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 25.238556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.2386 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.755636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.7556 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.671000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.67100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 22.341909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.3419 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.704364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.7044 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.301273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.30127 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.812182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.8122 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.748200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.7482 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.204200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.20420 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 14.750000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.7500 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.049545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.0495 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.930000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.93000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.727364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.7274 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 22.503500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.5035 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.013900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.01390 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.319400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.3194 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 21.156737 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.1567 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 0.922368 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.922368 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 18.864158 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.8642 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 22.107500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1075 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 1.774000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.77400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 12.872143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.8721 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 26.955444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.9554 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 1.533667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.53367 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 12.731333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.7313 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 29.705250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.7053 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 3.893750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.89375 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 12.964750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.9648 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 31.678100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.6781 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 5.374300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.37430 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 9.805400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.80540 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 27.869333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.8693 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 6.495556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.49556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 8.440222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.44022 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 24.596600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.5966 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.255300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.25530 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.614400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.61440 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 24.796091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.7961 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.937727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.937727 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.617818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.61782 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 22.296143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.2961 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 2.199857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.19986 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 1.887857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.88786 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 19.710200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.7102 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 0.078400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.784000E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 1.393200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.39320 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 19.769286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.7693 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -2.138143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.13814 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 3.509429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.50943 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.820800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.8208 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -5.482000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.48200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.669800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.66980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.226818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.2268 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.433000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.43300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.811091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.81109 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.561909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.5619 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -8.692636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.69264 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.142000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.1420 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 14.293800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.2938 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -7.019100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.01910 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.966100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.9661 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 15.461438 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4614 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -11.600688 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6007 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 16.126938 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.1269 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.039400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.0394 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -9.983900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.98390 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.630400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.6304 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.377909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.37791 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.052909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.0529 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.738455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.7385 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.950818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.95082 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -12.154364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.1544 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.328909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.3289 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.558273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.55827 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.744909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.7449 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 26.316364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.3164 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 0.664857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.664857 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -13.046857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.0469 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 26.264571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.2646 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -1.899750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.89975 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -12.373125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.3731 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 28.768500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.7685 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.792300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.79230 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -15.213600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2136 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 32.025500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.0255 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -6.201000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.20100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.716727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.7167 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 29.537182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.5372 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.390091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.39009 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -19.513182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.5132 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 27.816909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.8169 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.594818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.5948 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.405000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.4050 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 25.274091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.2741 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -11.704364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.7044 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -21.249455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.2495 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 22.444273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.4443 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -13.849900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.8499 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -17.349200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3492 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.828900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.8289 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) CNSsolve> evaluate ($ave_x=$result) CNSsolve> show ave(y) (byres(id $id) and known) CNSsolve> evaluate ($ave_y=$result) CNSsolve> show ave(z) (byres(id $id) and known) CNSsolve> evaluate ($ave_z=$result) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) CNSsolve> do (y=$ave_y) (byres(id $id) and store1) CNSsolve> do (z=$ave_z) (byres(id $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> evaluate ($bath=300.0) EVALUATE: symbol $BATH set to 300.000 (real) CNSsolve> evaluate ($nstep=500) EVALUATE: symbol $NSTEP set to 500.000 (real) CNSsolve> evaluate ($timestep=0.0005) EVALUATE: symbol $TIMESTEP set to 0.500000E-03 (real) CNSsolve> CNSsolve> do (refy=mass) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 809 atoms have been selected out of 1586 SELRPN: 1586 atoms have been selected out of 1586 IGROup> end CNSsolve> CNSsolve> {- turn on initial energy terms -} CNSsolve> flags exclude * include bond angle vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2427 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 809 exclusions and 0 interactions(1-4) %atoms " -7 -GLN -HG2 " and " -7 -GLN -HE21" only 0.09 A apart %atoms " -10 -ILE -HD12" and " -10 -ILE -HD13" only 0.09 A apart %atoms " -34 -LEU -HD11" and " -34 -LEU -HD23" only 0.09 A apart %atoms " -35 -LYS -HE2 " and " -35 -LYS -HZ3 " only 0.04 A apart %atoms " -38 -VAL -HN " and " -38 -VAL -HG12" only 0.10 A apart %atoms " -42 -TRP -HB1 " and " -42 -TRP -HD1 " only 0.07 A apart %atoms " -45 -GLU -HB1 " and " -45 -GLU -HB2 " only 0.09 A apart %atoms " -46 -LYS -HA " and " -46 -LYS -HZ1 " only 0.09 A apart %atoms " -50 -PRO -HA " and " -50 -PRO -HG1 " only 0.10 A apart %atoms " -51 -LYS -HD1 " and " -51 -LYS -HD2 " only 0.09 A apart %atoms " -64 -VAL -HG21" and " -64 -VAL -HG23" only 0.05 A apart %atoms " -68 -SER -HA " and " -68 -SER -HB1 " only 0.08 A apart %atoms " -76 -SER -HB1 " and " -76 -SER -HB2 " only 0.08 A apart %atoms " -93 -GLN -HG2 " and " -93 -GLN -HE21" only 0.06 A apart NBONDS: found 95922 intra-atom interactions NBONDS: found 14 nonbonded violations %atoms " -1 -GLU -HA " and " -1 -GLU -HG2 " only 0.05 A apart %atoms " -20 -ILE -HA " and " -20 -ILE -HG21" only 0.09 A apart NBONDS: found 95047 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -22 -PRO -CB " and " -22 -PRO -HG2 " only 0.07 A apart NBONDS: found 91371 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 88908 intra-atom interactions NBONDS: found 89423 intra-atom interactions NBONDS: found 89327 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =429726.320 grad(E)=588.265 E(BOND)=62310.224 E(ANGL)=213842.749 | | E(VDW )=153573.347 | ------------------------------------------------------------------------------- NBONDS: found 89646 intra-atom interactions NBONDS: found 89440 intra-atom interactions NBONDS: found 89318 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =145541.439 grad(E)=339.917 E(BOND)=21490.308 E(ANGL)=50508.178 | | E(VDW )=73542.953 | ------------------------------------------------------------------------------- NBONDS: found 89291 intra-atom interactions NBONDS: found 89254 intra-atom interactions NBONDS: found 89304 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =122967.379 grad(E)=320.983 E(BOND)=20342.345 E(ANGL)=37474.560 | | E(VDW )=65150.474 | ------------------------------------------------------------------------------- NBONDS: found 89313 intra-atom interactions NBONDS: found 89290 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =120906.117 grad(E)=318.235 E(BOND)=19636.186 E(ANGL)=36421.774 | | E(VDW )=64848.157 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0007 ----------------------- | Etotal =120379.838 grad(E)=316.388 E(BOND)=19336.665 E(ANGL)=36125.844 | | E(VDW )=64917.329 | ------------------------------------------------------------------------------- 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)=501090.993 E(kin)=719.635 temperature=298.423 | | Etotal =500371.358 grad(E)=654.673 E(BOND)=19336.665 E(ANGL)=36125.844 | | E(IMPR)=444908.850 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=325253.495 E(kin)=52433.869 temperature=21743.653 | | Etotal =272819.626 grad(E)=386.669 E(BOND)=35264.798 E(ANGL)=97018.844 | | E(IMPR)=140535.985 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.25925 -3.95659 15.44687 velocity [A/ps] : -0.21552 -0.13693 -0.52823 ang. mom. [amu A/ps] : -50572.39986 422341.05516 100854.23975 kin. ener. [Kcal/mol] : 6.65574 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2427 NBONDS: found 89132 intra-atom interactions NBONDS: found 88643 intra-atom interactions NBONDS: found 88953 intra-atom interactions NBONDS: found 88937 intra-atom interactions NBONDS: found 89058 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0003 ----------------------- | Etotal =239423.487 grad(E)=387.949 E(BOND)=35454.433 E(ANGL)=59727.909 | | E(IMPR)=102728.902 E(VDW )=41512.243 | ------------------------------------------------------------------------------- NBONDS: found 89289 intra-atom interactions NBONDS: found 89237 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =165227.107 grad(E)=269.265 E(BOND)=17792.489 E(ANGL)=27479.847 | | E(IMPR)=78188.594 E(VDW )=41766.177 | ------------------------------------------------------------------------------- NBONDS: found 89255 intra-atom interactions NBONDS: found 89343 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =148590.843 grad(E)=274.584 E(BOND)=18134.977 E(ANGL)=24873.442 | | E(IMPR)=64867.656 E(VDW )=40714.768 | ------------------------------------------------------------------------------- NBONDS: found 89259 intra-atom interactions NBONDS: found 89278 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =132090.234 grad(E)=269.315 E(BOND)=17039.817 E(ANGL)=20041.553 | | E(IMPR)=55242.721 E(VDW )=39766.143 | ------------------------------------------------------------------------------- NBONDS: found 89319 intra-atom interactions NBONDS: found 89374 intra-atom interactions NBONDS: found 89347 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0003 ----------------------- | Etotal =121752.933 grad(E)=272.352 E(BOND)=17530.300 E(ANGL)=19042.737 | | E(IMPR)=46045.310 E(VDW )=39134.587 | ------------------------------------------------------------------------------- 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)=122502.960 E(kin)=750.027 temperature=311.027 | | Etotal =121752.933 grad(E)=272.352 E(BOND)=17530.300 E(ANGL)=19042.737 | | E(IMPR)=46045.310 E(VDW )=39134.587 | ------------------------------------------------------------------------------- NBONDS: found 89333 intra-atom interactions NBONDS: found 89304 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=118345.207 E(kin)=2222.871 temperature=921.796 | | Etotal =116122.336 grad(E)=269.408 E(BOND)=17573.057 E(ANGL)=17531.180 | | E(IMPR)=42537.681 E(VDW )=38480.418 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.26191 -3.95080 15.45439 velocity [A/ps] : 0.37554 0.40970 -0.05381 ang. mom. [amu A/ps] : -17234.49122 -10541.09959 22996.16710 kin. ener. [Kcal/mol] : 6.02858 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 87434 intra-atom interactions NBONDS: found 87842 intra-atom interactions NBONDS: found 87862 intra-atom interactions NBONDS: found 87901 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =41756.406 grad(E)=66.039 E(BOND)=1096.991 E(ANGL)=11433.609 | | E(IMPR)=29223.228 E(VDW )=2.578 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =42115.205 grad(E)=97.127 E(BOND)=1100.414 E(ANGL)=11426.104 | | E(IMPR)=29586.103 E(VDW )=2.583 | ------------------------------------------------------------------------------- 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)=42480.122 E(kin)=728.636 temperature=302.156 | | Etotal =41751.486 grad(E)=65.820 E(BOND)=1100.414 E(ANGL)=11426.105 | | E(IMPR)=29222.384 E(VDW )=2.583 | ------------------------------------------------------------------------------- NBONDS: found 87860 intra-atom interactions NBONDS: found 87843 intra-atom interactions NBONDS: found 87873 intra-atom interactions NBONDS: found 87905 intra-atom interactions NBONDS: found 87864 intra-atom interactions NBONDS: found 87923 intra-atom interactions NBONDS: found 88000 intra-atom interactions NBONDS: found 88033 intra-atom interactions NBONDS: found 88014 intra-atom interactions NBONDS: found 87969 intra-atom interactions NBONDS: found 87937 intra-atom interactions NBONDS: found 87920 intra-atom interactions NBONDS: found 87873 intra-atom interactions NBONDS: found 87857 intra-atom interactions NBONDS: found 87819 intra-atom interactions NBONDS: found 87820 intra-atom interactions NBONDS: found 87860 intra-atom interactions NBONDS: found 87899 intra-atom interactions NBONDS: found 87898 intra-atom interactions NBONDS: found 87875 intra-atom interactions NBONDS: found 87876 intra-atom interactions NBONDS: found 87902 intra-atom interactions NBONDS: found 87902 intra-atom interactions NBONDS: found 87910 intra-atom interactions NBONDS: found 87899 intra-atom interactions NBONDS: found 87908 intra-atom interactions NBONDS: found 87893 intra-atom interactions NBONDS: found 87906 intra-atom interactions NBONDS: found 87902 intra-atom interactions NBONDS: found 87880 intra-atom interactions NBONDS: found 87877 intra-atom interactions NBONDS: found 87886 intra-atom interactions NBONDS: found 87905 intra-atom interactions NBONDS: found 87936 intra-atom interactions NBONDS: found 87928 intra-atom interactions NBONDS: found 87923 intra-atom interactions NBONDS: found 87915 intra-atom interactions NBONDS: found 87885 intra-atom interactions NBONDS: found 87872 intra-atom interactions NBONDS: found 87884 intra-atom interactions NBONDS: found 87901 intra-atom interactions NBONDS: found 87913 intra-atom interactions NBONDS: found 87901 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=9118.586 E(kin)=3719.112 temperature=1542.268 | | Etotal =5399.474 grad(E)=134.568 E(BOND)=978.621 E(ANGL)=592.042 | | E(IMPR)=3826.639 E(VDW )=2.173 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.26030 -3.95845 15.44609 velocity [A/ps] : -0.37574 0.25747 -0.48390 ang. mom. [amu A/ps] : 35412.85149 78396.66095 -783.73444 kin. ener. [Kcal/mol] : 8.53913 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 87914 intra-atom interactions NBONDS: found 87919 intra-atom interactions NBONDS: found 87905 intra-atom interactions NBONDS: found 87917 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =2233.864 grad(E)=45.317 E(BOND)=14.870 E(ANGL)=1026.073 | | E(DIHE)=76.348 E(IMPR)=1052.386 E(VDW )=64.187 | ------------------------------------------------------------------------------- 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)=2983.137 E(kin)=749.274 temperature=310.714 | | Etotal =2233.863 grad(E)=45.317 E(BOND)=14.870 E(ANGL)=1026.073 | | E(DIHE)=76.348 E(IMPR)=1052.386 E(VDW )=64.187 | ------------------------------------------------------------------------------- NBONDS: found 87960 intra-atom interactions NBONDS: found 87948 intra-atom interactions NBONDS: found 87873 intra-atom interactions NBONDS: found 87876 intra-atom interactions NBONDS: found 87853 intra-atom interactions NBONDS: found 87838 intra-atom interactions NBONDS: found 87828 intra-atom interactions NBONDS: found 87852 intra-atom interactions NBONDS: found 87865 intra-atom interactions NBONDS: found 87894 intra-atom interactions NBONDS: found 87887 intra-atom interactions NBONDS: found 87883 intra-atom interactions NBONDS: found 87872 intra-atom interactions NBONDS: found 87850 intra-atom interactions NBONDS: found 87820 intra-atom interactions NBONDS: found 87786 intra-atom interactions NBONDS: found 87790 intra-atom interactions NBONDS: found 87800 intra-atom interactions NBONDS: found 87833 intra-atom interactions NBONDS: found 87855 intra-atom interactions NBONDS: found 87874 intra-atom interactions NBONDS: found 87885 intra-atom interactions NBONDS: found 87898 intra-atom interactions NBONDS: found 87908 intra-atom interactions NBONDS: found 87893 intra-atom interactions NBONDS: found 87883 intra-atom interactions NBONDS: found 87874 intra-atom interactions NBONDS: found 87865 intra-atom interactions NBONDS: found 87859 intra-atom interactions NBONDS: found 87870 intra-atom interactions NBONDS: found 87867 intra-atom interactions NBONDS: found 87893 intra-atom interactions NBONDS: found 87925 intra-atom interactions NBONDS: found 87926 intra-atom interactions NBONDS: found 87914 intra-atom interactions NBONDS: found 87916 intra-atom interactions NBONDS: found 87907 intra-atom interactions NBONDS: found 87902 intra-atom interactions NBONDS: found 87890 intra-atom interactions NBONDS: found 87885 intra-atom interactions NBONDS: found 87877 intra-atom interactions NBONDS: found 87882 intra-atom interactions NBONDS: found 87886 intra-atom interactions NBONDS: found 87899 intra-atom interactions NBONDS: found 87935 intra-atom interactions NBONDS: found 87947 intra-atom interactions NBONDS: found 87944 intra-atom interactions NBONDS: found 87911 intra-atom interactions NBONDS: found 87898 intra-atom interactions NBONDS: found 87873 intra-atom interactions NBONDS: found 87843 intra-atom interactions NBONDS: found 87824 intra-atom interactions NBONDS: found 87849 intra-atom interactions NBONDS: found 87872 intra-atom interactions NBONDS: found 87909 intra-atom interactions NBONDS: found 87917 intra-atom interactions NBONDS: found 87917 intra-atom interactions NBONDS: found 87901 intra-atom interactions NBONDS: found 87882 intra-atom interactions NBONDS: found 87835 intra-atom interactions NBONDS: found 87807 intra-atom interactions NBONDS: found 87782 intra-atom interactions NBONDS: found 87778 intra-atom interactions NBONDS: found 87801 intra-atom interactions NBONDS: found 87851 intra-atom interactions NBONDS: found 87871 intra-atom interactions NBONDS: found 87899 intra-atom interactions NBONDS: found 87923 intra-atom interactions NBONDS: found 87935 intra-atom interactions NBONDS: found 87903 intra-atom interactions NBONDS: found 87878 intra-atom interactions NBONDS: found 87862 intra-atom interactions NBONDS: found 87845 intra-atom interactions NBONDS: found 87821 intra-atom interactions NBONDS: found 87793 intra-atom interactions NBONDS: found 87795 intra-atom interactions NBONDS: found 87813 intra-atom interactions NBONDS: found 87828 intra-atom interactions NBONDS: found 87870 intra-atom interactions NBONDS: found 87887 intra-atom interactions NBONDS: found 87894 intra-atom interactions NBONDS: found 87885 intra-atom interactions NBONDS: found 87870 intra-atom interactions NBONDS: found 87840 intra-atom interactions NBONDS: found 87806 intra-atom interactions NBONDS: found 87799 intra-atom interactions NBONDS: found 87792 intra-atom interactions NBONDS: found 87785 intra-atom interactions NBONDS: found 87788 intra-atom interactions NBONDS: found 87796 intra-atom interactions NBONDS: found 87817 intra-atom interactions NBONDS: found 87830 intra-atom interactions NBONDS: found 87850 intra-atom interactions NBONDS: found 87859 intra-atom interactions NBONDS: found 87853 intra-atom interactions NBONDS: found 87834 intra-atom interactions NBONDS: found 87817 intra-atom interactions NBONDS: found 87799 intra-atom interactions NBONDS: found 87810 intra-atom interactions NBONDS: found 87828 intra-atom interactions NBONDS: found 87842 intra-atom interactions NBONDS: found 87861 intra-atom interactions NBONDS: found 87865 intra-atom interactions NBONDS: found 87892 intra-atom interactions NBONDS: found 87891 intra-atom interactions NBONDS: found 87872 intra-atom interactions NBONDS: found 87842 intra-atom interactions NBONDS: found 87818 intra-atom interactions NBONDS: found 87808 intra-atom interactions NBONDS: found 87795 intra-atom interactions NBONDS: found 87787 intra-atom interactions NBONDS: found 87790 intra-atom interactions NBONDS: found 87800 intra-atom interactions NBONDS: found 87833 intra-atom interactions NBONDS: found 87827 intra-atom interactions NBONDS: found 87840 intra-atom interactions NBONDS: found 87848 intra-atom interactions NBONDS: found 87839 intra-atom interactions NBONDS: found 87832 intra-atom interactions NBONDS: found 87827 intra-atom interactions NBONDS: found 87843 intra-atom interactions NBONDS: found 87885 intra-atom interactions NBONDS: found 87908 intra-atom interactions NBONDS: found 87919 intra-atom interactions NBONDS: found 87924 intra-atom interactions NBONDS: found 87929 intra-atom interactions NBONDS: found 87916 intra-atom interactions NBONDS: found 87877 intra-atom interactions NBONDS: found 87856 intra-atom interactions NBONDS: found 87843 intra-atom interactions NBONDS: found 87828 intra-atom interactions NBONDS: found 87808 intra-atom interactions NBONDS: found 87819 intra-atom interactions NBONDS: found 87834 intra-atom interactions NBONDS: found 87839 intra-atom interactions NBONDS: found 87844 intra-atom interactions NBONDS: found 87848 intra-atom interactions NBONDS: found 87868 intra-atom interactions NBONDS: found 87868 intra-atom interactions NBONDS: found 87859 intra-atom interactions NBONDS: found 87862 intra-atom interactions NBONDS: found 87855 intra-atom interactions NBONDS: found 87858 intra-atom interactions NBONDS: found 87866 intra-atom interactions NBONDS: found 87858 intra-atom interactions NBONDS: found 87856 intra-atom interactions NBONDS: found 87863 intra-atom interactions NBONDS: found 87896 intra-atom interactions NBONDS: found 87929 intra-atom interactions NBONDS: found 87937 intra-atom interactions NBONDS: found 87899 intra-atom interactions NBONDS: found 87868 intra-atom interactions NBONDS: found 87864 intra-atom interactions NBONDS: found 87882 intra-atom interactions NBONDS: found 87884 intra-atom interactions NBONDS: found 87847 intra-atom interactions NBONDS: found 87854 intra-atom interactions NBONDS: found 87850 intra-atom interactions NBONDS: found 87854 intra-atom interactions NBONDS: found 87858 intra-atom interactions NBONDS: found 87898 intra-atom interactions NBONDS: found 87924 intra-atom interactions NBONDS: found 87906 intra-atom interactions NBONDS: found 87869 intra-atom interactions NBONDS: found 87828 intra-atom interactions NBONDS: found 87826 intra-atom interactions NBONDS: found 87803 intra-atom interactions NBONDS: found 87787 intra-atom interactions NBONDS: found 87801 intra-atom interactions NBONDS: found 87822 intra-atom interactions NBONDS: found 87846 intra-atom interactions NBONDS: found 87883 intra-atom interactions NBONDS: found 87916 intra-atom interactions NBONDS: found 87917 intra-atom interactions NBONDS: found 87904 intra-atom interactions NBONDS: found 87886 intra-atom interactions NBONDS: found 87887 intra-atom interactions NBONDS: found 87891 intra-atom interactions NBONDS: found 87913 intra-atom interactions NBONDS: found 87874 intra-atom interactions NBONDS: found 87857 intra-atom interactions NBONDS: found 87845 intra-atom interactions NBONDS: found 87855 intra-atom interactions NBONDS: found 87880 intra-atom interactions NBONDS: found 87899 intra-atom interactions NBONDS: found 87921 intra-atom interactions NBONDS: found 87925 intra-atom interactions NBONDS: found 87876 intra-atom interactions NBONDS: found 87843 intra-atom interactions NBONDS: found 87829 intra-atom interactions NBONDS: found 87814 intra-atom interactions NBONDS: found 87810 intra-atom interactions NBONDS: found 87821 intra-atom interactions NBONDS: found 87844 intra-atom interactions NBONDS: found 87872 intra-atom interactions NBONDS: found 87894 intra-atom interactions NBONDS: found 87919 intra-atom interactions NBONDS: found 87913 intra-atom interactions NBONDS: found 87884 intra-atom interactions NBONDS: found 87854 intra-atom interactions NBONDS: found 87847 intra-atom interactions NBONDS: found 87836 intra-atom interactions NBONDS: found 87876 intra-atom interactions NBONDS: found 87908 intra-atom interactions NBONDS: found 87911 intra-atom interactions NBONDS: found 87897 intra-atom interactions NBONDS: found 87866 intra-atom interactions NBONDS: found 87825 intra-atom interactions NBONDS: found 87829 intra-atom interactions NBONDS: found 87844 intra-atom interactions NBONDS: found 87874 intra-atom interactions NBONDS: found 87903 intra-atom interactions NBONDS: found 87936 intra-atom interactions NBONDS: found 87940 intra-atom interactions NBONDS: found 87920 intra-atom interactions NBONDS: found 87877 intra-atom interactions NBONDS: found 87849 intra-atom interactions NBONDS: found 87843 intra-atom interactions NBONDS: found 87846 intra-atom interactions NBONDS: found 87860 intra-atom interactions NBONDS: found 87909 intra-atom interactions NBONDS: found 87932 intra-atom interactions NBONDS: found 87912 intra-atom interactions NBONDS: found 87907 intra-atom interactions NBONDS: found 87878 intra-atom interactions NBONDS: found 87868 intra-atom interactions NBONDS: found 87862 intra-atom interactions NBONDS: found 87894 intra-atom interactions NBONDS: found 87896 intra-atom interactions NBONDS: found 87869 intra-atom interactions NBONDS: found 87838 intra-atom interactions NBONDS: found 87819 intra-atom interactions NBONDS: found 87848 intra-atom interactions NBONDS: found 87877 intra-atom interactions NBONDS: found 87909 intra-atom interactions NBONDS: found 87935 intra-atom interactions NBONDS: found 87908 intra-atom interactions NBONDS: found 87864 intra-atom interactions NBONDS: found 87878 intra-atom interactions NBONDS: found 87920 intra-atom interactions NBONDS: found 87912 intra-atom interactions NBONDS: found 87889 intra-atom interactions NBONDS: found 87852 intra-atom interactions NBONDS: found 87811 intra-atom interactions NBONDS: found 87852 intra-atom interactions NBONDS: found 87878 intra-atom interactions NBONDS: found 87900 intra-atom interactions NBONDS: found 87893 intra-atom interactions NBONDS: found 87872 intra-atom interactions NBONDS: found 87844 intra-atom interactions NBONDS: found 87845 intra-atom interactions NBONDS: found 87858 intra-atom interactions NBONDS: found 87873 intra-atom interactions NBONDS: found 87874 intra-atom interactions NBONDS: found 87867 intra-atom interactions NBONDS: found 87870 intra-atom interactions NBONDS: found 87864 intra-atom interactions NBONDS: found 87848 intra-atom interactions NBONDS: found 87861 intra-atom interactions NBONDS: found 87868 intra-atom interactions NBONDS: found 87884 intra-atom interactions NBONDS: found 87889 intra-atom interactions NBONDS: found 87882 intra-atom interactions NBONDS: found 87855 intra-atom interactions NBONDS: found 87836 intra-atom interactions NBONDS: found 87843 intra-atom interactions NBONDS: found 87866 intra-atom interactions NBONDS: found 87869 intra-atom interactions NBONDS: found 87850 intra-atom interactions NBONDS: found 87843 intra-atom interactions NBONDS: found 87847 intra-atom interactions NBONDS: found 87869 intra-atom interactions NBONDS: found 87870 intra-atom interactions NBONDS: found 87880 intra-atom interactions NBONDS: found 87879 intra-atom interactions NBONDS: found 87872 intra-atom interactions NBONDS: found 87868 intra-atom interactions NBONDS: found 87866 intra-atom interactions NBONDS: found 87882 intra-atom interactions NBONDS: found 87868 intra-atom interactions NBONDS: found 87862 intra-atom interactions NBONDS: found 87871 intra-atom interactions NBONDS: found 87872 intra-atom interactions NBONDS: found 87871 intra-atom interactions NBONDS: found 87865 intra-atom interactions NBONDS: found 87901 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=12398.410 E(kin)=4176.237 temperature=1731.832 | | Etotal =8222.173 grad(E)=133.024 E(BOND)=4659.430 E(ANGL)=1360.472 | | E(DIHE)=6.684 E(IMPR)=2131.674 E(VDW )=63.912 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.43259 -4.52050 15.52329 velocity [A/ps] : -1.20420 -0.45465 -1.91971 ang. mom. [amu A/ps] : 1054.63689 1584.42651 -9968.39954 kin. ener. [Kcal/mol] : 5.39735 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 87892 intra-atom interactions NBONDS: found 87859 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =1677.255 grad(E)=56.562 E(BOND)=157.006 E(ANGL)=512.968 | | E(DIHE)=6.665 E(IMPR)=958.656 E(VDW )=41.959 | ------------------------------------------------------------------------------- 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 ) 1.178 0.980 0.198 39.051 1000.000 ( 44 NE | 44 HE ) 1.223 0.980 0.243 58.984 1000.000 ( 75 NE | 75 HE ) 1.221 0.980 0.241 57.903 1000.000 Number of violations greater 0.020: 3 RMS deviation= 0.014 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 CD | 13 NE | 13 HE ) 92.846 118.099 -25.252 97.125 500.000 ( 13 HE | 13 NE | 13 CZ ) 143.021 119.249 23.772 86.069 500.000 ( 44 CD | 44 NE | 44 HE ) 96.864 118.099 -21.234 68.676 500.000 ( 44 HE | 44 NE | 44 CZ ) 138.670 119.249 19.421 57.448 500.000 ( 75 CD | 75 NE | 75 HE ) 102.213 118.099 -15.886 38.436 500.000 ( 75 HE | 75 NE | 75 CZ ) 99.658 119.249 -19.591 58.458 500.000 Number of violations greater 5.000: 6 RMS deviation= 1.347 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_6_cns.pdb opened. CNSsolve> CNSsolve>stop ============================================================ Maximum dynamic memory allocation: 980484 bytes Maximum dynamic memory overhead: 864 bytes Program started at: 08:44:32 on 12-Jan-04 Program stopped at: 08:44:53 on 12-Jan-04 CPU time used: 21.5000 seconds ============================================================