============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 Status: Developmental version ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-1999 Yale University ============================================================ Running on machine: cesg-master.biochem.wisc.edu (Linux,32-bit) Program started by: lytle Program started at: 17:59:30 on 3-Mar-04 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>define( DEFINE>{* selection of atoms other than hydrogens for which coordinates DEFINE> will be generated *} DEFINE>{* to generate coordinates for all unknown atoms use: (not(known)) *} DEFINE>{===>} atom_build=(not(known)); DEFINE>{============================= output files ================================} DEFINE> DEFINE>{* input coordinate file *} DEFINE>{===>} coordinate_infile="1xxx_7.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_7_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR>end CNSsolve> CNSsolve>! no chain id. CNSsolve>segment name=" " SEGMENT> chain CHAIN> @TOPPAR:topallhdg5.3.pep CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> @1xxx.seq SEQUENCE>MET SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLU 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) =ALA SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) = end SEGMNT: 90 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1385(MAXA= 40000) NBOND= 1392(MAXB= 40000) -> NTHETA= 2526(MAXT= 80000) NGRP= 92(MAXGRP= 40000) -> NPHI= 2186(MAXP= 80000) NIMPHI= 682(MAXIMP= 40000) -> NNB= 522(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 03-03-2004 COOR>REMARK model 7 COOR>ATOM 9643 N MET A 1 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 1 MET HN not found in molecular structure %READC-ERR: atom 1 MET 2HB not found in molecular structure %READC-ERR: atom 1 MET 3HB not found in molecular structure %READC-ERR: atom 1 MET QB not found in molecular structure %READC-ERR: atom 1 MET 2HG not found in molecular structure %READC-ERR: atom 1 MET 3HG not found in molecular structure %READC-ERR: atom 1 MET QG not found in molecular structure %READC-ERR: atom 1 MET QE not found in molecular structure %READC-ERR: atom 1 MET 1HE not found in molecular structure %READC-ERR: atom 1 MET 2HE not found in molecular structure %READC-ERR: atom 1 MET 3HE not found in molecular structure %READC-ERR: atom 2 THR QG2 not found in molecular structure %READC-ERR: atom 2 THR 1HG2 not found in molecular structure %READC-ERR: atom 2 THR 2HG2 not found in molecular structure %READC-ERR: atom 2 THR 3HG2 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 TYR 2HB not found in molecular structure %READC-ERR: atom 5 TYR 3HB not found in molecular structure %READC-ERR: atom 5 TYR QB not found in molecular structure %READC-ERR: atom 5 TYR QD not found in molecular structure %READC-ERR: atom 5 TYR QE not found in molecular structure %READC-ERR: atom 5 TYR QR not found in molecular structure %READC-ERR: atom 6 ASP 2HB not found in molecular structure %READC-ERR: atom 6 ASP 3HB not found in molecular structure %READC-ERR: atom 6 ASP QB not found in molecular structure %READC-ERR: atom 7 LEU 2HB not found in molecular structure %READC-ERR: atom 7 LEU 3HB not found in molecular structure %READC-ERR: atom 7 LEU QB not found in molecular structure %READC-ERR: atom 7 LEU QD1 not found in molecular structure %READC-ERR: atom 7 LEU QD2 not found in molecular structure %READC-ERR: atom 7 LEU 1HD1 not found in molecular structure %READC-ERR: atom 7 LEU 2HD1 not found in molecular structure %READC-ERR: atom 7 LEU 3HD1 not found in molecular structure %READC-ERR: atom 7 LEU 1HD2 not found in molecular structure %READC-ERR: atom 7 LEU 2HD2 not found in molecular structure %READC-ERR: atom 7 LEU 3HD2 not found in molecular structure %READC-ERR: atom 7 LEU QQD not found in molecular structure %READC-ERR: atom 8 GLU 2HB not found in molecular structure %READC-ERR: atom 8 GLU 3HB not found in molecular structure %READC-ERR: atom 8 GLU QB not found in molecular structure %READC-ERR: atom 8 GLU 2HG not found in molecular structure %READC-ERR: atom 8 GLU 3HG not found in molecular structure %READC-ERR: atom 8 GLU QG not found in molecular structure %READC-ERR: atom 9 ILE QG2 not found in molecular structure %READC-ERR: atom 9 ILE 1HG2 not found in molecular structure %READC-ERR: atom 9 ILE 2HG2 not found in molecular structure %READC-ERR: atom 9 ILE 3HG2 not found in molecular structure %READC-ERR: atom 9 ILE 2HG1 not found in molecular structure %READC-ERR: atom 9 ILE 3HG1 not found in molecular structure %READC-ERR: atom 9 ILE QG1 not found in molecular structure %READC-ERR: atom 9 ILE QD1 not found in molecular structure %READC-ERR: atom 9 ILE 1HD1 not found in molecular structure %READC-ERR: atom 9 ILE 2HD1 not found in molecular structure %READC-ERR: atom 9 ILE 3HD1 not found in molecular structure %READC-ERR: atom 10 THR QG2 not found in molecular structure %READC-ERR: atom 10 THR 1HG2 not found in molecular structure %READC-ERR: atom 10 THR 2HG2 not found in molecular structure %READC-ERR: atom 10 THR 3HG2 not found in molecular structure %READC-ERR: atom 11 THR QG2 not found in molecular structure %READC-ERR: atom 11 THR 1HG2 not found in molecular structure %READC-ERR: atom 11 THR 2HG2 not found in molecular structure %READC-ERR: atom 11 THR 3HG2 not found in molecular structure %READC-ERR: atom 12 ASN 2HB not found in molecular structure %READC-ERR: atom 12 ASN 3HB not found in molecular structure %READC-ERR: atom 12 ASN QB not found in molecular structure %READC-ERR: atom 12 ASN 1HD2 not found in molecular structure %READC-ERR: atom 12 ASN 2HD2 not found in molecular structure %READC-ERR: atom 12 ASN QD2 not found in molecular structure %READC-ERR: atom 13 ALA QB not found in molecular structure %READC-ERR: atom 13 ALA 1HB not found in molecular structure %READC-ERR: atom 13 ALA 2HB not found in molecular structure %READC-ERR: atom 13 ALA 3HB not found in molecular structure %READC-ERR: atom 14 THR QG2 not found in molecular structure %READC-ERR: atom 14 THR 1HG2 not found in molecular structure %READC-ERR: atom 14 THR 2HG2 not found in molecular structure %READC-ERR: atom 14 THR 3HG2 not found in molecular structure %READC-ERR: atom 15 ASP 2HB not found in molecular structure %READC-ERR: atom 15 ASP 3HB not found in molecular structure %READC-ERR: atom 15 ASP QB not found in molecular structure %READC-ERR: atom 16 PHE 2HB not found in molecular structure %READC-ERR: atom 16 PHE 3HB not found in molecular structure %READC-ERR: atom 16 PHE QB not found in molecular structure %READC-ERR: atom 16 PHE QD not found in molecular structure %READC-ERR: atom 16 PHE QE not found in molecular structure %READC-ERR: atom 16 PHE QR not found in molecular structure %READC-ERR: atom 17 PRO 2HB not found in molecular structure %READC-ERR: atom 17 PRO 3HB not found in molecular structure %READC-ERR: atom 17 PRO QB not found in molecular structure %READC-ERR: atom 17 PRO 2HG not found in molecular structure %READC-ERR: atom 17 PRO 3HG not found in molecular structure %READC-ERR: atom 17 PRO QG not found in molecular structure %READC-ERR: atom 17 PRO 2HD not found in molecular structure %READC-ERR: atom 17 PRO 3HD not found in molecular structure %READC-ERR: atom 17 PRO QD not found in molecular structure %READC-ERR: atom 18 MET 2HB not found in molecular structure %READC-ERR: atom 18 MET 3HB not found in molecular structure %READC-ERR: atom 18 MET QB not found in molecular structure %READC-ERR: atom 18 MET 2HG not found in molecular structure %READC-ERR: atom 18 MET 3HG not found in molecular structure %READC-ERR: atom 18 MET QG not found in molecular structure %READC-ERR: atom 18 MET QE not found in molecular structure %READC-ERR: atom 18 MET 1HE not found in molecular structure %READC-ERR: atom 18 MET 2HE not found in molecular structure %READC-ERR: atom 18 MET 3HE not found in molecular structure %READC-ERR: atom 19 GLU 2HB not found in molecular structure %READC-ERR: atom 19 GLU 3HB not found in molecular structure %READC-ERR: atom 19 GLU QB not found in molecular structure %READC-ERR: atom 19 GLU 2HG not found in molecular structure %READC-ERR: atom 19 GLU 3HG not found in molecular structure %READC-ERR: atom 19 GLU QG not found in molecular structure %READC-ERR: atom 20 LYS 2HB not found in molecular structure %READC-ERR: atom 20 LYS 3HB not found in molecular structure %READC-ERR: atom 20 LYS QB not found in molecular structure %READC-ERR: atom 20 LYS 2HG not found in molecular structure %READC-ERR: atom 20 LYS 3HG not found in molecular structure %READC-ERR: atom 20 LYS QG not found in molecular structure %READC-ERR: atom 20 LYS 2HD not found in molecular structure %READC-ERR: atom 20 LYS 3HD not found in molecular structure %READC-ERR: atom 20 LYS QD not found in molecular structure %READC-ERR: atom 20 LYS 2HE not found in molecular structure %READC-ERR: atom 20 LYS 3HE not found in molecular structure %READC-ERR: atom 20 LYS QE not found in molecular structure %READC-ERR: atom 20 LYS 1HZ not found in molecular structure %READC-ERR: atom 20 LYS 2HZ not found in molecular structure %READC-ERR: atom 20 LYS 3HZ not found in molecular structure %READC-ERR: atom 20 LYS QZ not found in molecular structure %READC-ERR: atom 21 LYS 2HB not found in molecular structure %READC-ERR: atom 21 LYS 3HB not found in molecular structure %READC-ERR: atom 21 LYS QB not found in molecular structure %READC-ERR: atom 21 LYS 2HG not found in molecular structure %READC-ERR: atom 21 LYS 3HG not found in molecular structure %READC-ERR: atom 21 LYS QG not found in molecular structure %READC-ERR: atom 21 LYS 2HD not found in molecular structure %READC-ERR: atom 21 LYS 3HD not found in molecular structure %READC-ERR: atom 21 LYS QD not found in molecular structure %READC-ERR: atom 21 LYS 2HE not found in molecular structure %READC-ERR: atom 21 LYS 3HE not found in molecular structure %READC-ERR: atom 21 LYS QE not found in molecular structure %READC-ERR: atom 21 LYS 1HZ not found in molecular structure %READC-ERR: atom 21 LYS 2HZ not found in molecular structure %READC-ERR: atom 21 LYS 3HZ not found in molecular structure %READC-ERR: atom 21 LYS QZ not found in molecular structure %READC-ERR: atom 22 TYR 2HB not found in molecular structure %READC-ERR: atom 22 TYR 3HB not found in molecular structure %READC-ERR: atom 22 TYR QB not found in molecular structure %READC-ERR: atom 22 TYR QD not found in molecular structure %READC-ERR: atom 22 TYR QE not found in molecular structure %READC-ERR: atom 22 TYR QR not found in molecular structure %READC-ERR: atom 23 PRO 2HB not found in molecular structure %READC-ERR: atom 23 PRO 3HB not found in molecular structure %READC-ERR: atom 23 PRO QB not found in molecular structure %READC-ERR: atom 23 PRO 2HG not found in molecular structure %READC-ERR: atom 23 PRO 3HG not found in molecular structure %READC-ERR: atom 23 PRO QG not found in molecular structure %READC-ERR: atom 23 PRO 2HD not found in molecular structure %READC-ERR: atom 23 PRO 3HD not found in molecular structure %READC-ERR: atom 23 PRO QD 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 GLY 1HA not found in molecular structure %READC-ERR: atom 25 GLY 2HA not found in molecular structure %READC-ERR: atom 25 GLY QA not found in molecular structure %READC-ERR: atom 26 MET 2HB not found in molecular structure %READC-ERR: atom 26 MET 3HB not found in molecular structure %READC-ERR: atom 26 MET QB not found in molecular structure %READC-ERR: atom 26 MET 2HG not found in molecular structure %READC-ERR: atom 26 MET 3HG not found in molecular structure %READC-ERR: atom 26 MET QG not found in molecular structure %READC-ERR: atom 26 MET QE not found in molecular structure %READC-ERR: atom 26 MET 1HE not found in molecular structure %READC-ERR: atom 26 MET 2HE not found in molecular structure %READC-ERR: atom 26 MET 3HE not found in molecular structure %READC-ERR: atom 27 SER 2HB not found in molecular structure %READC-ERR: atom 27 SER 3HB not found in molecular structure %READC-ERR: atom 27 SER QB not found in molecular structure %READC-ERR: atom 28 LEU 2HB not found in molecular structure %READC-ERR: atom 28 LEU 3HB not found in molecular structure %READC-ERR: atom 28 LEU QB not found in molecular structure %READC-ERR: atom 28 LEU QD1 not found in molecular structure %READC-ERR: atom 28 LEU QD2 not found in molecular structure %READC-ERR: atom 28 LEU 1HD1 not found in molecular structure %READC-ERR: atom 28 LEU 2HD1 not found in molecular structure %READC-ERR: atom 28 LEU 3HD1 not found in molecular structure %READC-ERR: atom 28 LEU 1HD2 not found in molecular structure %READC-ERR: atom 28 LEU 2HD2 not found in molecular structure %READC-ERR: atom 28 LEU 3HD2 not found in molecular structure %READC-ERR: atom 28 LEU QQD not found in molecular structure %READC-ERR: atom 29 ASN 2HB not found in molecular structure %READC-ERR: atom 29 ASN 3HB not found in molecular structure %READC-ERR: atom 29 ASN QB not found in molecular structure %READC-ERR: atom 29 ASN 1HD2 not found in molecular structure %READC-ERR: atom 29 ASN 2HD2 not found in molecular structure %READC-ERR: atom 29 ASN QD2 not found in molecular structure %READC-ERR: atom 30 ASP 2HB not found in molecular structure %READC-ERR: atom 30 ASP 3HB not found in molecular structure %READC-ERR: atom 30 ASP QB not found in molecular structure %READC-ERR: atom 31 LEU 2HB not found in molecular structure %READC-ERR: atom 31 LEU 3HB not found in molecular structure %READC-ERR: atom 31 LEU QB not found in molecular structure %READC-ERR: atom 31 LEU QD1 not found in molecular structure %READC-ERR: atom 31 LEU QD2 not found in molecular structure %READC-ERR: atom 31 LEU 1HD1 not found in molecular structure %READC-ERR: atom 31 LEU 2HD1 not found in molecular structure %READC-ERR: atom 31 LEU 3HD1 not found in molecular structure %READC-ERR: atom 31 LEU 1HD2 not found in molecular structure %READC-ERR: atom 31 LEU 2HD2 not found in molecular structure %READC-ERR: atom 31 LEU 3HD2 not found in molecular structure %READC-ERR: atom 31 LEU QQD not found in molecular structure %READC-ERR: atom 32 LYS 2HB not found in molecular structure %READC-ERR: atom 32 LYS 3HB not found in molecular structure %READC-ERR: atom 32 LYS QB not found in molecular structure %READC-ERR: atom 32 LYS 2HG not found in molecular structure %READC-ERR: atom 32 LYS 3HG not found in molecular structure %READC-ERR: atom 32 LYS QG not found in molecular structure %READC-ERR: atom 32 LYS 2HD not found in molecular structure %READC-ERR: atom 32 LYS 3HD not found in molecular structure %READC-ERR: atom 32 LYS QD not found in molecular structure %READC-ERR: atom 32 LYS 2HE not found in molecular structure %READC-ERR: atom 32 LYS 3HE not found in molecular structure %READC-ERR: atom 32 LYS QE not found in molecular structure %READC-ERR: atom 32 LYS 1HZ not found in molecular structure %READC-ERR: atom 32 LYS 2HZ not found in molecular structure %READC-ERR: atom 32 LYS 3HZ not found in molecular structure %READC-ERR: atom 32 LYS QZ not found in molecular structure %READC-ERR: atom 33 LYS 2HB not found in molecular structure %READC-ERR: atom 33 LYS 3HB not found in molecular structure %READC-ERR: atom 33 LYS QB not found in molecular structure %READC-ERR: atom 33 LYS 2HG not found in molecular structure %READC-ERR: atom 33 LYS 3HG not found in molecular structure %READC-ERR: atom 33 LYS QG not found in molecular structure %READC-ERR: atom 33 LYS 2HD not found in molecular structure %READC-ERR: atom 33 LYS 3HD not found in molecular structure %READC-ERR: atom 33 LYS QD not found in molecular structure %READC-ERR: atom 33 LYS 2HE not found in molecular structure %READC-ERR: atom 33 LYS 3HE not found in molecular structure %READC-ERR: atom 33 LYS QE not found in molecular structure %READC-ERR: atom 33 LYS 1HZ not found in molecular structure %READC-ERR: atom 33 LYS 2HZ not found in molecular structure %READC-ERR: atom 33 LYS 3HZ not found in molecular structure %READC-ERR: atom 33 LYS QZ not found in molecular structure %READC-ERR: atom 34 LYS 2HB not found in molecular structure %READC-ERR: atom 34 LYS 3HB not found in molecular structure %READC-ERR: atom 34 LYS QB not found in molecular structure %READC-ERR: atom 34 LYS 2HG not found in molecular structure %READC-ERR: atom 34 LYS 3HG not found in molecular structure %READC-ERR: atom 34 LYS QG not found in molecular structure %READC-ERR: atom 34 LYS 2HD not found in molecular structure %READC-ERR: atom 34 LYS 3HD not found in molecular structure %READC-ERR: atom 34 LYS QD not found in molecular structure %READC-ERR: atom 34 LYS 2HE not found in molecular structure %READC-ERR: atom 34 LYS 3HE not found in molecular structure %READC-ERR: atom 34 LYS QE not found in molecular structure %READC-ERR: atom 34 LYS 1HZ not found in molecular structure %READC-ERR: atom 34 LYS 2HZ not found in molecular structure %READC-ERR: atom 34 LYS 3HZ not found in molecular structure %READC-ERR: atom 34 LYS QZ not found in molecular structure %READC-ERR: atom 35 LEU 2HB not found in molecular structure %READC-ERR: atom 35 LEU 3HB not found in molecular structure %READC-ERR: atom 35 LEU QB not found in molecular structure %READC-ERR: atom 35 LEU QD1 not found in molecular structure %READC-ERR: atom 35 LEU QD2 not found in molecular structure %READC-ERR: atom 35 LEU 1HD1 not found in molecular structure %READC-ERR: atom 35 LEU 2HD1 not found in molecular structure %READC-ERR: atom 35 LEU 3HD1 not found in molecular structure %READC-ERR: atom 35 LEU 1HD2 not found in molecular structure %READC-ERR: atom 35 LEU 2HD2 not found in molecular structure %READC-ERR: atom 35 LEU 3HD2 not found in molecular structure %READC-ERR: atom 35 LEU QQD 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 LEU 2HB not found in molecular structure %READC-ERR: atom 37 LEU 3HB not found in molecular structure %READC-ERR: atom 37 LEU QB not found in molecular structure %READC-ERR: atom 37 LEU QD1 not found in molecular structure %READC-ERR: atom 37 LEU QD2 not found in molecular structure %READC-ERR: atom 37 LEU 1HD1 not found in molecular structure %READC-ERR: atom 37 LEU 2HD1 not found in molecular structure %READC-ERR: atom 37 LEU 3HD1 not found in molecular structure %READC-ERR: atom 37 LEU 1HD2 not found in molecular structure %READC-ERR: atom 37 LEU 2HD2 not found in molecular structure %READC-ERR: atom 37 LEU 3HD2 not found in molecular structure %READC-ERR: atom 37 LEU QQD 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 VAL QG1 not found in molecular structure %READC-ERR: atom 39 VAL QG2 not found in molecular structure %READC-ERR: atom 39 VAL 1HG1 not found in molecular structure %READC-ERR: atom 39 VAL 2HG1 not found in molecular structure %READC-ERR: atom 39 VAL 3HG1 not found in molecular structure %READC-ERR: atom 39 VAL 1HG2 not found in molecular structure %READC-ERR: atom 39 VAL 2HG2 not found in molecular structure %READC-ERR: atom 39 VAL 3HG2 not found in molecular structure %READC-ERR: atom 39 VAL QQG not found in molecular structure %READC-ERR: atom 40 GLY 1HA not found in molecular structure %READC-ERR: atom 40 GLY 2HA not found in molecular structure %READC-ERR: atom 40 GLY QA not found in molecular structure %READC-ERR: atom 41 THR QG2 not found in molecular structure %READC-ERR: atom 41 THR 1HG2 not found in molecular structure %READC-ERR: atom 41 THR 2HG2 not found in molecular structure %READC-ERR: atom 41 THR 3HG2 not found in molecular structure %READC-ERR: atom 42 THR QG2 not found in molecular structure %READC-ERR: atom 42 THR 1HG2 not found in molecular structure %READC-ERR: atom 42 THR 2HG2 not found in molecular structure %READC-ERR: atom 42 THR 3HG2 not found in molecular structure %READC-ERR: atom 43 VAL QG1 not found in molecular structure %READC-ERR: atom 43 VAL QG2 not found in molecular structure %READC-ERR: atom 43 VAL 1HG1 not found in molecular structure %READC-ERR: atom 43 VAL 2HG1 not found in molecular structure %READC-ERR: atom 43 VAL 3HG1 not found in molecular structure %READC-ERR: atom 43 VAL 1HG2 not found in molecular structure %READC-ERR: atom 43 VAL 2HG2 not found in molecular structure %READC-ERR: atom 43 VAL 3HG2 not found in molecular structure %READC-ERR: atom 43 VAL QQG not found in molecular structure %READC-ERR: atom 44 ASP 2HB not found in molecular structure %READC-ERR: atom 44 ASP 3HB not found in molecular structure %READC-ERR: atom 44 ASP QB not found in molecular structure %READC-ERR: atom 45 SER 2HB not found in molecular structure %READC-ERR: atom 45 SER 3HB not found in molecular structure %READC-ERR: atom 45 SER QB not found in molecular structure %READC-ERR: atom 46 MET 2HB not found in molecular structure %READC-ERR: atom 46 MET 3HB not found in molecular structure %READC-ERR: atom 46 MET QB not found in molecular structure %READC-ERR: atom 46 MET 2HG not found in molecular structure %READC-ERR: atom 46 MET 3HG not found in molecular structure %READC-ERR: atom 46 MET QG not found in molecular structure %READC-ERR: atom 46 MET QE not found in molecular structure %READC-ERR: atom 46 MET 1HE not found in molecular structure %READC-ERR: atom 46 MET 2HE not found in molecular structure %READC-ERR: atom 46 MET 3HE not found in molecular structure %READC-ERR: atom 47 ARG 2HB not found in molecular structure %READC-ERR: atom 47 ARG 3HB not found in molecular structure %READC-ERR: atom 47 ARG QB not found in molecular structure %READC-ERR: atom 47 ARG 2HG not found in molecular structure %READC-ERR: atom 47 ARG 3HG not found in molecular structure %READC-ERR: atom 47 ARG QG not found in molecular structure %READC-ERR: atom 47 ARG 2HD not found in molecular structure %READC-ERR: atom 47 ARG 3HD not found in molecular structure %READC-ERR: atom 47 ARG QD not found in molecular structure %READC-ERR: atom 47 ARG 1HH1 not found in molecular structure %READC-ERR: atom 47 ARG 2HH1 not found in molecular structure %READC-ERR: atom 47 ARG QH1 not found in molecular structure %READC-ERR: atom 47 ARG 1HH2 not found in molecular structure %READC-ERR: atom 47 ARG 2HH2 not found in molecular structure %READC-ERR: atom 47 ARG QH2 not found in molecular structure %READC-ERR: atom 48 ILE QG2 not found in molecular structure %READC-ERR: atom 48 ILE 1HG2 not found in molecular structure %READC-ERR: atom 48 ILE 2HG2 not found in molecular structure %READC-ERR: atom 48 ILE 3HG2 not found in molecular structure %READC-ERR: atom 48 ILE 2HG1 not found in molecular structure %READC-ERR: atom 48 ILE 3HG1 not found in molecular structure %READC-ERR: atom 48 ILE QG1 not found in molecular structure %READC-ERR: atom 48 ILE QD1 not found in molecular structure %READC-ERR: atom 48 ILE 1HD1 not found in molecular structure %READC-ERR: atom 48 ILE 2HD1 not found in molecular structure %READC-ERR: atom 48 ILE 3HD1 not found in molecular structure %READC-ERR: atom 49 GLN 2HB not found in molecular structure %READC-ERR: atom 49 GLN 3HB not found in molecular structure %READC-ERR: atom 49 GLN QB not found in molecular structure %READC-ERR: atom 49 GLN 2HG not found in molecular structure %READC-ERR: atom 49 GLN 3HG not found in molecular structure %READC-ERR: atom 49 GLN QG not found in molecular structure %READC-ERR: atom 49 GLN 1HE2 not found in molecular structure %READC-ERR: atom 49 GLN 2HE2 not found in molecular structure %READC-ERR: atom 49 GLN QE2 not found in molecular structure %READC-ERR: atom 50 LEU 2HB not found in molecular structure %READC-ERR: atom 50 LEU 3HB not found in molecular structure %READC-ERR: atom 50 LEU QB not found in molecular structure %READC-ERR: atom 50 LEU QD1 not found in molecular structure %READC-ERR: atom 50 LEU QD2 not found in molecular structure %READC-ERR: atom 50 LEU 1HD1 not found in molecular structure %READC-ERR: atom 50 LEU 2HD1 not found in molecular structure %READC-ERR: atom 50 LEU 3HD1 not found in molecular structure %READC-ERR: atom 50 LEU 1HD2 not found in molecular structure %READC-ERR: atom 50 LEU 2HD2 not found in molecular structure %READC-ERR: atom 50 LEU 3HD2 not found in molecular structure %READC-ERR: atom 50 LEU QQD not found in molecular structure %READC-ERR: atom 51 PHE 2HB not found in molecular structure %READC-ERR: atom 51 PHE 3HB not found in molecular structure %READC-ERR: atom 51 PHE QB not found in molecular structure %READC-ERR: atom 51 PHE QD not found in molecular structure %READC-ERR: atom 51 PHE QE not found in molecular structure %READC-ERR: atom 51 PHE QR not found in molecular structure %READC-ERR: atom 52 ASP 2HB not found in molecular structure %READC-ERR: atom 52 ASP 3HB not found in molecular structure %READC-ERR: atom 52 ASP QB not found in molecular structure %READC-ERR: atom 53 GLY 1HA not found in molecular structure %READC-ERR: atom 53 GLY 2HA not found in molecular structure %READC-ERR: atom 53 GLY QA not found in molecular structure %READC-ERR: atom 54 ASP 2HB not found in molecular structure %READC-ERR: atom 54 ASP 3HB not found in molecular structure %READC-ERR: atom 54 ASP QB not found in molecular structure %READC-ERR: atom 55 ASP 2HB not found in molecular structure %READC-ERR: atom 55 ASP 3HB not found in molecular structure %READC-ERR: atom 55 ASP QB not found in molecular structure %READC-ERR: atom 56 GLN 2HB not found in molecular structure %READC-ERR: atom 56 GLN 3HB not found in molecular structure %READC-ERR: atom 56 GLN QB not found in molecular structure %READC-ERR: atom 56 GLN 2HG not found in molecular structure %READC-ERR: atom 56 GLN 3HG not found in molecular structure %READC-ERR: atom 56 GLN QG not found in molecular structure %READC-ERR: atom 56 GLN 1HE2 not found in molecular structure %READC-ERR: atom 56 GLN 2HE2 not found in molecular structure %READC-ERR: atom 56 GLN QE2 not found in molecular structure %READC-ERR: atom 57 LEU 2HB not found in molecular structure %READC-ERR: atom 57 LEU 3HB not found in molecular structure %READC-ERR: atom 57 LEU QB not found in molecular structure %READC-ERR: atom 57 LEU QD1 not found in molecular structure %READC-ERR: atom 57 LEU QD2 not found in molecular structure %READC-ERR: atom 57 LEU 1HD1 not found in molecular structure %READC-ERR: atom 57 LEU 2HD1 not found in molecular structure %READC-ERR: atom 57 LEU 3HD1 not found in molecular structure %READC-ERR: atom 57 LEU 1HD2 not found in molecular structure %READC-ERR: atom 57 LEU 2HD2 not found in molecular structure %READC-ERR: atom 57 LEU 3HD2 not found in molecular structure %READC-ERR: atom 57 LEU QQD not found in molecular structure %READC-ERR: atom 58 LYS 2HB not found in molecular structure %READC-ERR: atom 58 LYS 3HB not found in molecular structure %READC-ERR: atom 58 LYS QB not found in molecular structure %READC-ERR: atom 58 LYS 2HG not found in molecular structure %READC-ERR: atom 58 LYS 3HG not found in molecular structure %READC-ERR: atom 58 LYS QG not found in molecular structure %READC-ERR: atom 58 LYS 2HD not found in molecular structure %READC-ERR: atom 58 LYS 3HD not found in molecular structure %READC-ERR: atom 58 LYS QD not found in molecular structure %READC-ERR: atom 58 LYS 2HE not found in molecular structure %READC-ERR: atom 58 LYS 3HE not found in molecular structure %READC-ERR: atom 58 LYS QE not found in molecular structure %READC-ERR: atom 58 LYS 1HZ not found in molecular structure %READC-ERR: atom 58 LYS 2HZ not found in molecular structure %READC-ERR: atom 58 LYS 3HZ not found in molecular structure %READC-ERR: atom 58 LYS QZ not found in molecular structure %READC-ERR: atom 59 GLY 1HA not found in molecular structure %READC-ERR: atom 59 GLY 2HA not found in molecular structure %READC-ERR: atom 59 GLY QA not found in molecular structure %READC-ERR: atom 60 GLU 2HB not found in molecular structure %READC-ERR: atom 60 GLU 3HB not found in molecular structure %READC-ERR: atom 60 GLU QB not found in molecular structure %READC-ERR: atom 60 GLU 2HG not found in molecular structure %READC-ERR: atom 60 GLU 3HG not found in molecular structure %READC-ERR: atom 60 GLU QG not found in molecular structure %READC-ERR: atom 61 LEU 2HB not found in molecular structure %READC-ERR: atom 61 LEU 3HB not found in molecular structure %READC-ERR: atom 61 LEU QB not found in molecular structure %READC-ERR: atom 61 LEU QD1 not found in molecular structure %READC-ERR: atom 61 LEU QD2 not found in molecular structure %READC-ERR: atom 61 LEU 1HD1 not found in molecular structure %READC-ERR: atom 61 LEU 2HD1 not found in molecular structure %READC-ERR: atom 61 LEU 3HD1 not found in molecular structure %READC-ERR: atom 61 LEU 1HD2 not found in molecular structure %READC-ERR: atom 61 LEU 2HD2 not found in molecular structure %READC-ERR: atom 61 LEU 3HD2 not found in molecular structure %READC-ERR: atom 61 LEU QQD not found in molecular structure %READC-ERR: atom 62 THR QG2 not found in molecular structure %READC-ERR: atom 62 THR 1HG2 not found in molecular structure %READC-ERR: atom 62 THR 2HG2 not found in molecular structure %READC-ERR: atom 62 THR 3HG2 not found in molecular structure %READC-ERR: atom 63 ASP 2HB not found in molecular structure %READC-ERR: atom 63 ASP 3HB not found in molecular structure %READC-ERR: atom 63 ASP QB not found in molecular structure %READC-ERR: atom 64 GLY 1HA not found in molecular structure %READC-ERR: atom 64 GLY 2HA not found in molecular structure %READC-ERR: atom 64 GLY QA not found in molecular structure %READC-ERR: atom 65 ALA QB not found in molecular structure %READC-ERR: atom 65 ALA 1HB not found in molecular structure %READC-ERR: atom 65 ALA 2HB not found in molecular structure %READC-ERR: atom 65 ALA 3HB not found in molecular structure %READC-ERR: atom 66 LYS 2HB not found in molecular structure %READC-ERR: atom 66 LYS 3HB not found in molecular structure %READC-ERR: atom 66 LYS QB not found in molecular structure %READC-ERR: atom 66 LYS 2HG not found in molecular structure %READC-ERR: atom 66 LYS 3HG not found in molecular structure %READC-ERR: atom 66 LYS QG not found in molecular structure %READC-ERR: atom 66 LYS 2HD not found in molecular structure %READC-ERR: atom 66 LYS 3HD not found in molecular structure %READC-ERR: atom 66 LYS QD not found in molecular structure %READC-ERR: atom 66 LYS 2HE not found in molecular structure %READC-ERR: atom 66 LYS 3HE not found in molecular structure %READC-ERR: atom 66 LYS QE not found in molecular structure %READC-ERR: atom 66 LYS 1HZ not found in molecular structure %READC-ERR: atom 66 LYS 2HZ not found in molecular structure %READC-ERR: atom 66 LYS 3HZ not found in molecular structure %READC-ERR: atom 66 LYS QZ not found in molecular structure %READC-ERR: atom 67 SER 2HB not found in molecular structure %READC-ERR: atom 67 SER 3HB not found in molecular structure %READC-ERR: atom 67 SER QB not found in molecular structure %READC-ERR: atom 68 LEU 2HB not found in molecular structure %READC-ERR: atom 68 LEU 3HB not found in molecular structure %READC-ERR: atom 68 LEU QB not found in molecular structure %READC-ERR: atom 68 LEU QD1 not found in molecular structure %READC-ERR: atom 68 LEU QD2 not found in molecular structure %READC-ERR: atom 68 LEU 1HD1 not found in molecular structure %READC-ERR: atom 68 LEU 2HD1 not found in molecular structure %READC-ERR: atom 68 LEU 3HD1 not found in molecular structure %READC-ERR: atom 68 LEU 1HD2 not found in molecular structure %READC-ERR: atom 68 LEU 2HD2 not found in molecular structure %READC-ERR: atom 68 LEU 3HD2 not found in molecular structure %READC-ERR: atom 68 LEU QQD 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 ASP 2HB not found in molecular structure %READC-ERR: atom 70 ASP 3HB not found in molecular structure %READC-ERR: atom 70 ASP QB not found in molecular structure %READC-ERR: atom 71 LEU 2HB not found in molecular structure %READC-ERR: atom 71 LEU 3HB not found in molecular structure %READC-ERR: atom 71 LEU QB not found in molecular structure %READC-ERR: atom 71 LEU QD1 not found in molecular structure %READC-ERR: atom 71 LEU QD2 not found in molecular structure %READC-ERR: atom 71 LEU 1HD1 not found in molecular structure %READC-ERR: atom 71 LEU 2HD1 not found in molecular structure %READC-ERR: atom 71 LEU 3HD1 not found in molecular structure %READC-ERR: atom 71 LEU 1HD2 not found in molecular structure %READC-ERR: atom 71 LEU 2HD2 not found in molecular structure %READC-ERR: atom 71 LEU 3HD2 not found in molecular structure %READC-ERR: atom 71 LEU QQD not found in molecular structure %READC-ERR: atom 72 GLY 1HA not found in molecular structure %READC-ERR: atom 72 GLY 2HA not found in molecular structure %READC-ERR: atom 72 GLY QA not found in molecular structure %READC-ERR: atom 73 VAL QG1 not found in molecular structure %READC-ERR: atom 73 VAL QG2 not found in molecular structure %READC-ERR: atom 73 VAL 1HG1 not found in molecular structure %READC-ERR: atom 73 VAL 2HG1 not found in molecular structure %READC-ERR: atom 73 VAL 3HG1 not found in molecular structure %READC-ERR: atom 73 VAL 1HG2 not found in molecular structure %READC-ERR: atom 73 VAL 2HG2 not found in molecular structure %READC-ERR: atom 73 VAL 3HG2 not found in molecular structure %READC-ERR: atom 73 VAL QQG not found in molecular structure %READC-ERR: atom 74 ARG 2HB not found in molecular structure %READC-ERR: atom 74 ARG 3HB not found in molecular structure %READC-ERR: atom 74 ARG QB not found in molecular structure %READC-ERR: atom 74 ARG 2HG not found in molecular structure %READC-ERR: atom 74 ARG 3HG not found in molecular structure %READC-ERR: atom 74 ARG QG not found in molecular structure %READC-ERR: atom 74 ARG 2HD not found in molecular structure %READC-ERR: atom 74 ARG 3HD not found in molecular structure %READC-ERR: atom 74 ARG QD not found in molecular structure %READC-ERR: atom 74 ARG 1HH1 not found in molecular structure %READC-ERR: atom 74 ARG 2HH1 not found in molecular structure %READC-ERR: atom 74 ARG QH1 not found in molecular structure %READC-ERR: atom 74 ARG 1HH2 not found in molecular structure %READC-ERR: atom 74 ARG 2HH2 not found in molecular structure %READC-ERR: atom 74 ARG QH2 not found in molecular structure %READC-ERR: atom 75 ASP 2HB not found in molecular structure %READC-ERR: atom 75 ASP 3HB not found in molecular structure %READC-ERR: atom 75 ASP QB not found in molecular structure %READC-ERR: atom 76 GLY 1HA not found in molecular structure %READC-ERR: atom 76 GLY 2HA not found in molecular structure %READC-ERR: atom 76 GLY QA not found in molecular structure %READC-ERR: atom 77 TYR 2HB not found in molecular structure %READC-ERR: atom 77 TYR 3HB not found in molecular structure %READC-ERR: atom 77 TYR QB not found in molecular structure %READC-ERR: atom 77 TYR QD not found in molecular structure %READC-ERR: atom 77 TYR QE not found in molecular structure %READC-ERR: atom 77 TYR QR not found in molecular structure %READC-ERR: atom 78 ARG 2HB not found in molecular structure %READC-ERR: atom 78 ARG 3HB not found in molecular structure %READC-ERR: atom 78 ARG QB not found in molecular structure %READC-ERR: atom 78 ARG 2HG not found in molecular structure %READC-ERR: atom 78 ARG 3HG not found in molecular structure %READC-ERR: atom 78 ARG QG not found in molecular structure %READC-ERR: atom 78 ARG 2HD not found in molecular structure %READC-ERR: atom 78 ARG 3HD not found in molecular structure %READC-ERR: atom 78 ARG QD not found in molecular structure %READC-ERR: atom 78 ARG 1HH1 not found in molecular structure %READC-ERR: atom 78 ARG 2HH1 not found in molecular structure %READC-ERR: atom 78 ARG QH1 not found in molecular structure %READC-ERR: atom 78 ARG 1HH2 not found in molecular structure %READC-ERR: atom 78 ARG 2HH2 not found in molecular structure %READC-ERR: atom 78 ARG QH2 not found in molecular structure %READC-ERR: atom 79 ILE QG2 not found in molecular structure %READC-ERR: atom 79 ILE 1HG2 not found in molecular structure %READC-ERR: atom 79 ILE 2HG2 not found in molecular structure %READC-ERR: atom 79 ILE 3HG2 not found in molecular structure %READC-ERR: atom 79 ILE 2HG1 not found in molecular structure %READC-ERR: atom 79 ILE 3HG1 not found in molecular structure %READC-ERR: atom 79 ILE QG1 not found in molecular structure %READC-ERR: atom 79 ILE QD1 not found in molecular structure %READC-ERR: atom 79 ILE 1HD1 not found in molecular structure %READC-ERR: atom 79 ILE 2HD1 not found in molecular structure %READC-ERR: atom 79 ILE 3HD1 not found in molecular structure %READC-ERR: atom 80 HIS 2HB not found in molecular structure %READC-ERR: atom 80 HIS 3HB not found in molecular structure %READC-ERR: atom 80 HIS QB not found in molecular structure %READC-ERR: atom 81 ALA QB not found in molecular structure %READC-ERR: atom 81 ALA 1HB not found in molecular structure %READC-ERR: atom 81 ALA 2HB not found in molecular structure %READC-ERR: atom 81 ALA 3HB not found in molecular structure %READC-ERR: atom 82 VAL QG1 not found in molecular structure %READC-ERR: atom 82 VAL QG2 not found in molecular structure %READC-ERR: atom 82 VAL 1HG1 not found in molecular structure %READC-ERR: atom 82 VAL 2HG1 not found in molecular structure %READC-ERR: atom 82 VAL 3HG1 not found in molecular structure %READC-ERR: atom 82 VAL 1HG2 not found in molecular structure %READC-ERR: atom 82 VAL 2HG2 not found in molecular structure %READC-ERR: atom 82 VAL 3HG2 not found in molecular structure %READC-ERR: atom 82 VAL QQG not found in molecular structure %READC-ERR: atom 83 ASP 2HB not found in molecular structure %READC-ERR: atom 83 ASP 3HB not found in molecular structure %READC-ERR: atom 83 ASP QB not found in molecular structure %READC-ERR: atom 84 VAL QG1 not found in molecular structure %READC-ERR: atom 84 VAL QG2 not found in molecular structure %READC-ERR: atom 84 VAL 1HG1 not found in molecular structure %READC-ERR: atom 84 VAL 2HG1 not found in molecular structure %READC-ERR: atom 84 VAL 3HG1 not found in molecular structure %READC-ERR: atom 84 VAL 1HG2 not found in molecular structure %READC-ERR: atom 84 VAL 2HG2 not found in molecular structure %READC-ERR: atom 84 VAL 3HG2 not found in molecular structure %READC-ERR: atom 84 VAL QQG not found in molecular structure %READC-ERR: atom 85 THR QG2 not found in molecular structure %READC-ERR: atom 85 THR 1HG2 not found in molecular structure %READC-ERR: atom 85 THR 2HG2 not found in molecular structure %READC-ERR: atom 85 THR 3HG2 not found in molecular structure %READC-ERR: atom 86 GLY 1HA not found in molecular structure %READC-ERR: atom 86 GLY 2HA not found in molecular structure %READC-ERR: atom 86 GLY QA not found in molecular structure %READC-ERR: atom 87 GLY 1HA not found in molecular structure %READC-ERR: atom 87 GLY 2HA not found in molecular structure %READC-ERR: atom 87 GLY QA not found in molecular structure %READC-ERR: atom 88 ASN 2HB not found in molecular structure %READC-ERR: atom 88 ASN 3HB not found in molecular structure %READC-ERR: atom 88 ASN QB not found in molecular structure %READC-ERR: atom 88 ASN 1HD2 not found in molecular structure %READC-ERR: atom 88 ASN 2HD2 not found in molecular structure %READC-ERR: atom 88 ASN QD2 not found in molecular structure %READC-ERR: atom 89 GLU 2HB not found in molecular structure %READC-ERR: atom 89 GLU 3HB not found in molecular structure %READC-ERR: atom 89 GLU QB not found in molecular structure %READC-ERR: atom 89 GLU 2HG not found in molecular structure %READC-ERR: atom 89 GLU 3HG not found in molecular structure %READC-ERR: atom 89 GLU QG not found in molecular structure %READC-ERR: atom 90 ASP 2HB not found in molecular structure %READC-ERR: atom 90 ASP 3HB not found in molecular structure %READC-ERR: atom 90 ASP QB not found in molecular structure %READC-ERR: atom 90 ASP 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 ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1385 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 453 atoms have been selected out of 1385 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 692 atoms have been selected out of 1385 SHOW: sum over selected elements = 692.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 692.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 693 atoms have been selected out of 1385 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 692 atoms have been selected out of 1385 SHOW: sum over selected elements = 692.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 692.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 90 atoms have been selected out of 1385 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 2.161000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.16100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -1.370333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.37033 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -1.123222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.12322 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 20.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 1.156000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.15600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.560364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.560364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.125636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.12564 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 34.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 1.354182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.35418 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.161000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.16100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.716455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.71645 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 49.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -2.498200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.49820 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.626400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.62640 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.828900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.82890 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 65.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 0.419737 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.419737 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -6.015526 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.01553 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -11.648474 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.6485 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 86.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -4.418100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.41810 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -5.733700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.73370 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -15.245300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.2453 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 98.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.930545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.93055 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.198636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.1986 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -14.799727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.7997 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 117.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -8.389364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.38936 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.739818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.7398 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -18.529455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.5295 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 132.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.347818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.3478 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -14.595455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.5955 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -15.884909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.8849 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 151.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -9.713091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.71309 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.740818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.7408 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -18.797818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.7978 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 165.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.237364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.2374 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -21.102091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.1021 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -18.591000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.5910 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 179.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -11.924800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.9248 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -25.160700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.1607 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -20.354000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.3540 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 193.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -15.420286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.4203 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -24.552714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.5527 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -20.281571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.2816 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -15.916364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.9164 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -20.869000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.8690 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -20.641545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.6415 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 217.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -14.980800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.9808 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -19.635400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.6354 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -24.765100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.7651 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 229.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -17.405111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.4051 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -14.276500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.2765 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -22.446444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.4464 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 249.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -12.864000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.8640 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -13.733875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.7339 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -21.721250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.7213 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 263.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -13.710500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.7105 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -11.382700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.3827 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -17.564000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.5640 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 280.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.252273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.2523 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -7.518000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.51800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.881727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.8817 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 295.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.344818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.3448 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -8.329818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.32982 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.388636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.3886 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 317.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -8.946455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.94645 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.845455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.84545 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.924636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.9246 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 339.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -7.727632 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.72763 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -9.935368 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.93537 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -8.751211 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.75121 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 360.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -3.806125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.80613 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -7.727500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.72750 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -6.026750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.02675 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 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 $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 0.221286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.221286 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -8.147857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.14786 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -6.738571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.73857 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 384.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -0.009200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.920000E-02 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -9.494800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.49480 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -3.457400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.45740 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 391.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -2.845100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.84510 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -11.177300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.1773 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -2.402300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.40230 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -2.354000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.35400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -15.265333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2653 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -2.356111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.35611 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 419.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.503818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.50382 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.757182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.7572 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -6.489455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.48945 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 438.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.679600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.67960 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -20.353500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.3535 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -2.485100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.48510 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 452.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.896400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.89640 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -16.572900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.5729 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -1.679000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.67900 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 464.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -7.110182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.11018 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -15.605000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.6050 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -6.216545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.21655 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 483.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -7.198909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.19891 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -20.740909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.7409 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -6.982364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.98236 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 505.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -9.732455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.73245 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -20.968000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.9680 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.375091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.37509 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 527.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.513364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.5134 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -16.832273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.8323 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.965091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.96509 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 549.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.516545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.5165 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -18.561000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.5610 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -8.836818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.83682 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 568.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.241091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.2411 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -23.352545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.3525 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -7.077182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.07718 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 583.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -16.111364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.1114 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -20.716455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.7165 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.393000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.39300 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 602.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -16.705900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.7059 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -19.697100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.6971 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.753300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.75330 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 618.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -14.911000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.9110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -23.190000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.1900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -10.258600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.2586 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 634.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -16.537200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.5372 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -25.401200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.4012 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -7.870600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.87060 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 641.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -13.805818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.8058 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -27.158273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.1583 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -8.978455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.97845 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 655.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.969455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.9695 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -29.354364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.3544 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -6.836455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.83645 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 669.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -7.256900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.25690 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -26.980000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.9800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -5.970500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.97050 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 685.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.133100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.13310 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -31.367600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.3676 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -5.921900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.92190 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 697.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -8.528000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.52800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -31.551222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.5512 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -9.720667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.72067 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 708.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.374100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.37410 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -27.057900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.0579 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -11.116600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.1166 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 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 $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -4.189071 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.18907 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -28.353214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.3532 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -13.842214 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.8422 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 749.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.433455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.43345 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -22.603000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.6030 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -13.335909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.3359 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 768.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.807545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.80755 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -22.461000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.4610 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.443273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.4433 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 785.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.324545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.324545 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.768727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.7687 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -16.640818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.6408 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 804.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -0.939611 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.939611 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -18.557000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.5570 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -21.235889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.2359 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 824.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 3.446000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.44600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -14.773700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.7737 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -21.326100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.3261 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 836.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 3.293600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.29360 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -12.038800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.0388 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -23.836000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.8360 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 843.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 5.176900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.17690 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -14.495800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4958 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -25.853600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.8536 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 855.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.707600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.70760 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -17.723100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.7231 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -27.273400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.2734 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 867.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 5.819364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.81936 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -19.040182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.0402 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -25.598182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.5982 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 884.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 3.693909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.69391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -21.423727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.4237 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -21.023818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.0238 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 903.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 5.875364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.87536 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.935545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.9355 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.990909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.9909 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 925.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 3.731600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.73160 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -21.454000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.4540 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -16.676600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.6766 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 932.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.010182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.01018 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.355091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.3551 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -13.104182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.1042 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 947.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.267091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.267091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -20.830091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.8301 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.721545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.7215 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 966.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.729545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.72955 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -22.449909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.4499 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -8.390636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.39064 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 980.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.714000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.71400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -21.011100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.0111 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.739400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.73940 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 992.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 0.633000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.633000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -19.598600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.5986 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -2.632000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.63200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 999.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 3.494714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.49471 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -19.598000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.5980 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -1.337000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.33700 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1009.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 4.603636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.60364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.038182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.0382 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.230091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.23009 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1031.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 3.313222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.31322 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -13.209889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.2099 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -4.100889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.10089 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1042.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.251455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.251455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.662091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.6621 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -7.810818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.81082 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1061.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 5.465091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.46509 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -9.823000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.82300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -7.743000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.74300 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1083.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 7.011500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.01150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -13.741900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.7419 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.735800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.73580 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1095.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 3.868364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.86836 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -16.144182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1442 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -9.126727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.12673 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1114.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 4.755800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.75580 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -13.166600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1666 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -12.140400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.1404 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1121.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.335900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.33590 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.375600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.3756 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.300700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.3007 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1137.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 4.469357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.46936 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -9.203214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.20321 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -14.582929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.5829 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1161.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.334600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.334600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -5.907000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.90700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -15.898100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.8981 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1173.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -2.100600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.10060 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -7.977200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.97720 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -18.703400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.7034 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1180.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 1.177474 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.17747 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -11.236421 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.2364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -17.840053 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.8401 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1201.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -4.191643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.19164 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -15.127857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.1279 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -20.718500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.7185 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1225.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.184364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.18436 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -16.368636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.3686 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -15.858000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.8580 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1244.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = -6.955188 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.95519 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = -21.467000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.4670 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = -18.898750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.8988 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 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 $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -8.549000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.54900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -22.455286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.4553 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -16.278000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.2780 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1272.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.190600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.19060 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -26.347300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.3473 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -16.642500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.6425 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1288.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -11.023600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.0236 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -29.509000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.5090 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -14.697500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.6975 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1300.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.149500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.14950 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -32.304100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.3041 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -13.896700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.8967 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1316.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.775909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.7759 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -33.982909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.9829 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.148364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.1484 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1330.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -12.611200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.6112 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -33.700200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.7002 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -16.195400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.1954 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1337.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -10.704600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.7046 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -34.691800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.6918 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -18.061200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0612 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1344.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -10.931500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.9315 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -31.603500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.6035 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -19.827300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.8273 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1358.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -7.668909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.66891 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -31.007455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.0075 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -23.296273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.2963 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1373.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -5.475111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.47511 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -35.124667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.1247 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -20.898111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.8981 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> evaluate ($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: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 692 atoms have been selected out of 1385 SELRPN: 1385 atoms have been selected out of 1385 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= 2076 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 692 exclusions and 0 interactions(1-4) %atoms " -13 -ALA -HN " and " -13 -ALA -HB3 " only 0.10 A apart %atoms " -32 -LYS -HE1 " and " -32 -LYS -HZ3 " only 0.05 A apart %atoms " -33 -LYS -HB1 " and " -33 -LYS -HG1 " only 0.09 A apart %atoms " -34 -LYS -HB1 " and " -34 -LYS -HE1 " only 0.10 A apart %atoms " -37 -LEU -CB " and " -37 -LEU -HG " only 0.07 A apart %atoms " -47 -ARG -HA " and " -47 -ARG -HD1 " only 0.07 A apart %atoms " -47 -ARG -HA " and " -47 -ARG -HD2 " only 0.09 A apart %atoms " -47 -ARG -HD1 " and " -47 -ARG -HD2 " only 0.07 A apart %atoms " -48 -ILE -HG21" and " -48 -ILE -HG22" only 0.10 A apart %atoms " -58 -LYS -HA " and " -58 -LYS -HZ3 " only 0.08 A apart %atoms " -61 -LEU -HD13" and " -61 -LEU -HD23" only 0.07 A apart %atoms " -66 -LYS -HA " and " -66 -LYS -HB1 " only 0.10 A apart %atoms " -68 -LEU -HB1 " and " -68 -LEU -HD22" only 0.07 A apart %atoms " -71 -LEU -HG " and " -71 -LEU -HD22" only 0.03 A apart %atoms " -84 -VAL -CB " and " -84 -VAL -HG22" only 0.06 A apart NBONDS: found 89472 intra-atom interactions NBONDS: found 15 nonbonded violations %atoms " -41 -THR -HB " and " -41 -THR -HG22" only 0.10 A apart %atoms " -66 -LYS -HG1 " and " -66 -LYS -HD2 " only 0.05 A apart NBONDS: found 88968 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 86539 intra-atom interactions NBONDS: found 85168 intra-atom interactions NBONDS: found 84949 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =370696.056 grad(E)=574.583 E(BOND)=53857.274 E(ANGL)=179827.089 | | E(VDW )=137011.693 | ------------------------------------------------------------------------------- NBONDS: found 85124 intra-atom interactions NBONDS: found 84910 intra-atom interactions NBONDS: found 84976 intra-atom interactions NBONDS: found 84917 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =136570.647 grad(E)=361.455 E(BOND)=23955.586 E(ANGL)=48266.657 | | E(VDW )=64348.404 | ------------------------------------------------------------------------------- NBONDS: found 84953 intra-atom interactions NBONDS: found 84974 intra-atom interactions --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =110855.450 grad(E)=318.414 E(BOND)=16612.498 E(ANGL)=35030.851 | | E(VDW )=59212.100 | ------------------------------------------------------------------------------- NBONDS: found 84990 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =109948.996 grad(E)=318.662 E(BOND)=17053.936 E(ANGL)=34715.887 | | E(VDW )=58179.174 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0003 ----------------------- | Etotal =109560.250 grad(E)=317.957 E(BOND)=16873.848 E(ANGL)=34591.626 | | E(VDW )=58094.776 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 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)=494516.249 E(kin)=620.050 temperature=300.601 | | Etotal =493896.199 grad(E)=681.326 E(BOND)=16873.848 E(ANGL)=34591.626 | | E(IMPR)=442430.724 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=328143.902 E(kin)=47201.756 temperature=22883.434 | | Etotal =280942.145 grad(E)=409.839 E(BOND)=33944.797 E(ANGL)=103322.894 | | E(IMPR)=143674.455 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.89383 -17.37587 -12.16520 velocity [A/ps] : -0.85481 -1.06627 -1.11891 ang. mom. [amu A/ps] : 21239.45911-307994.21433 -35395.55550 kin. ener. [Kcal/mol] : 51.59571 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2076 NBONDS: found 84254 intra-atom interactions NBONDS: found 84341 intra-atom interactions NBONDS: found 84314 intra-atom interactions NBONDS: found 84538 intra-atom interactions NBONDS: found 84712 intra-atom interactions NBONDS: found 84659 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =243102.543 grad(E)=417.648 E(BOND)=36842.788 E(ANGL)=62039.395 | | E(IMPR)=109157.677 E(VDW )=35062.683 | ------------------------------------------------------------------------------- NBONDS: found 84728 intra-atom interactions NBONDS: found 84804 intra-atom interactions NBONDS: found 84851 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =152792.577 grad(E)=262.092 E(BOND)=15712.785 E(ANGL)=23982.771 | | E(IMPR)=77283.416 E(VDW )=35813.604 | ------------------------------------------------------------------------------- NBONDS: found 84874 intra-atom interactions NBONDS: found 84830 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =142684.447 grad(E)=269.767 E(BOND)=15829.157 E(ANGL)=22329.035 | | E(IMPR)=69372.769 E(VDW )=35153.486 | ------------------------------------------------------------------------------- NBONDS: found 84863 intra-atom interactions NBONDS: found 84894 intra-atom interactions NBONDS: found 84865 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =131243.256 grad(E)=257.573 E(BOND)=14708.212 E(ANGL)=18819.375 | | E(IMPR)=63488.618 E(VDW )=34227.051 | ------------------------------------------------------------------------------- NBONDS: found 84867 intra-atom interactions NBONDS: found 84851 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0006 ----------------------- | Etotal =124705.548 grad(E)=264.653 E(BOND)=15832.874 E(ANGL)=19089.193 | | E(IMPR)=55794.393 E(VDW )=33989.088 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 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)=125340.954 E(kin)=635.406 temperature=308.045 | | Etotal =124705.548 grad(E)=264.653 E(BOND)=15832.874 E(ANGL)=19089.193 | | E(IMPR)=55794.393 E(VDW )=33989.088 | ------------------------------------------------------------------------------- NBONDS: found 84836 intra-atom interactions NBONDS: found 84858 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=120455.961 E(kin)=3137.065 temperature=1520.851 | | Etotal =117318.896 grad(E)=266.426 E(BOND)=15991.888 E(ANGL)=16621.157 | | E(IMPR)=51217.590 E(VDW )=33488.261 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.90491 -17.35322 -12.16228 velocity [A/ps] : 0.33455 0.10704 0.15209 ang. mom. [amu A/ps] : 30921.57475 -16423.26069 16564.10147 kin. ener. [Kcal/mol] : 2.42321 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= 2076 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2276 exclusions and 0 interactions(1-4) NBONDS: found 83307 intra-atom interactions NBONDS: found 83671 intra-atom interactions NBONDS: found 83703 intra-atom interactions NBONDS: found 83757 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =56469.861 grad(E)=79.070 E(BOND)=2254.337 E(ANGL)=15986.351 | | E(IMPR)=38225.759 E(VDW )=3.415 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =55811.837 grad(E)=70.292 E(BOND)=2559.970 E(ANGL)=15303.707 | | E(IMPR)=37946.064 E(VDW )=2.096 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =55811.811 grad(E)=70.292 E(BOND)=2559.964 E(ANGL)=15303.679 | | E(IMPR)=37946.072 E(VDW )=2.096 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 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)=56411.647 E(kin)=599.836 temperature=290.801 | | Etotal =55811.811 grad(E)=70.292 E(BOND)=2559.964 E(ANGL)=15303.679 | | E(IMPR)=37946.072 E(VDW )=2.096 | ------------------------------------------------------------------------------- NBONDS: found 83706 intra-atom interactions NBONDS: found 83688 intra-atom interactions NBONDS: found 83639 intra-atom interactions NBONDS: found 83699 intra-atom interactions NBONDS: found 83705 intra-atom interactions NBONDS: found 83690 intra-atom interactions NBONDS: found 83739 intra-atom interactions NBONDS: found 83705 intra-atom interactions NBONDS: found 83649 intra-atom interactions NBONDS: found 83629 intra-atom interactions NBONDS: found 83727 intra-atom interactions NBONDS: found 83659 intra-atom interactions NBONDS: found 83662 intra-atom interactions NBONDS: found 83666 intra-atom interactions NBONDS: found 83730 intra-atom interactions NBONDS: found 83690 intra-atom interactions NBONDS: found 83677 intra-atom interactions NBONDS: found 83681 intra-atom interactions NBONDS: found 83656 intra-atom interactions NBONDS: found 83641 intra-atom interactions NBONDS: found 83649 intra-atom interactions NBONDS: found 83670 intra-atom interactions NBONDS: found 83679 intra-atom interactions NBONDS: found 83692 intra-atom interactions NBONDS: found 83722 intra-atom interactions NBONDS: found 83677 intra-atom interactions NBONDS: found 83687 intra-atom interactions NBONDS: found 83709 intra-atom interactions NBONDS: found 83699 intra-atom interactions NBONDS: found 83698 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=3798.559 E(kin)=638.196 temperature=309.398 | | Etotal =3160.363 grad(E)=85.712 E(BOND)=389.177 E(ANGL)=1169.533 | | E(IMPR)=1600.521 E(VDW )=1.132 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.90230 -17.35737 -12.16576 velocity [A/ps] : 0.25731 0.20608 -0.09918 ang. mom. [amu A/ps] : 35231.71364 -26793.35359 -3740.83375 kin. ener. [Kcal/mol] : 1.96008 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= 2076 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2276 exclusions and 0 interactions(1-4) NBONDS: found 83696 intra-atom interactions 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: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=3398.621 E(kin)=617.141 temperature=299.190 | | Etotal =2781.480 grad(E)=68.901 E(BOND)=212.399 E(ANGL)=1086.317 | | E(DIHE)=78.246 E(IMPR)=1331.083 E(VDW )=73.434 | ------------------------------------------------------------------------------- NBONDS: found 83715 intra-atom interactions NBONDS: found 83704 intra-atom interactions NBONDS: found 83683 intra-atom interactions NBONDS: found 83739 intra-atom interactions NBONDS: found 83766 intra-atom interactions NBONDS: found 83704 intra-atom interactions NBONDS: found 83682 intra-atom interactions NBONDS: found 83738 intra-atom interactions NBONDS: found 83745 intra-atom interactions NBONDS: found 83692 intra-atom interactions NBONDS: found 83696 intra-atom interactions NBONDS: found 83714 intra-atom interactions NBONDS: found 83734 intra-atom interactions NBONDS: found 83744 intra-atom interactions NBONDS: found 83784 intra-atom interactions NBONDS: found 83792 intra-atom interactions NBONDS: found 83770 intra-atom interactions NBONDS: found 83722 intra-atom interactions NBONDS: found 83717 intra-atom interactions NBONDS: found 83701 intra-atom interactions NBONDS: found 83727 intra-atom interactions NBONDS: found 83678 intra-atom interactions NBONDS: found 83655 intra-atom interactions NBONDS: found 83644 intra-atom interactions NBONDS: found 83667 intra-atom interactions NBONDS: found 83695 intra-atom interactions NBONDS: found 83715 intra-atom interactions NBONDS: found 83689 intra-atom interactions NBONDS: found 83679 intra-atom interactions NBONDS: found 83662 intra-atom interactions NBONDS: found 83632 intra-atom interactions NBONDS: found 83594 intra-atom interactions NBONDS: found 83622 intra-atom interactions NBONDS: found 83659 intra-atom interactions NBONDS: found 83678 intra-atom interactions NBONDS: found 83702 intra-atom interactions NBONDS: found 83697 intra-atom interactions NBONDS: found 83696 intra-atom interactions NBONDS: found 83662 intra-atom interactions NBONDS: found 83641 intra-atom interactions NBONDS: found 83625 intra-atom interactions NBONDS: found 83624 intra-atom interactions NBONDS: found 83620 intra-atom interactions NBONDS: found 83643 intra-atom interactions NBONDS: found 83672 intra-atom interactions NBONDS: found 83664 intra-atom interactions NBONDS: found 83654 intra-atom interactions NBONDS: found 83650 intra-atom interactions NBONDS: found 83651 intra-atom interactions NBONDS: found 83639 intra-atom interactions NBONDS: found 83640 intra-atom interactions NBONDS: found 83653 intra-atom interactions NBONDS: found 83666 intra-atom interactions NBONDS: found 83703 intra-atom interactions NBONDS: found 83706 intra-atom interactions NBONDS: found 83692 intra-atom interactions NBONDS: found 83669 intra-atom interactions NBONDS: found 83634 intra-atom interactions NBONDS: found 83585 intra-atom interactions NBONDS: found 83581 intra-atom interactions NBONDS: found 83587 intra-atom interactions NBONDS: found 83617 intra-atom interactions NBONDS: found 83643 intra-atom interactions NBONDS: found 83694 intra-atom interactions NBONDS: found 83740 intra-atom interactions NBONDS: found 83697 intra-atom interactions NBONDS: found 83667 intra-atom interactions NBONDS: found 83634 intra-atom interactions NBONDS: found 83594 intra-atom interactions NBONDS: found 83555 intra-atom interactions NBONDS: found 83545 intra-atom interactions NBONDS: found 83563 intra-atom interactions NBONDS: found 83610 intra-atom interactions NBONDS: found 83662 intra-atom interactions NBONDS: found 83700 intra-atom interactions NBONDS: found 83680 intra-atom interactions NBONDS: found 83639 intra-atom interactions NBONDS: found 83596 intra-atom interactions NBONDS: found 83572 intra-atom interactions NBONDS: found 83598 intra-atom interactions NBONDS: found 83612 intra-atom interactions NBONDS: found 83624 intra-atom interactions NBONDS: found 83625 intra-atom interactions NBONDS: found 83633 intra-atom interactions NBONDS: found 83622 intra-atom interactions NBONDS: found 83593 intra-atom interactions NBONDS: found 83574 intra-atom interactions NBONDS: found 83564 intra-atom interactions NBONDS: found 83579 intra-atom interactions NBONDS: found 83615 intra-atom interactions NBONDS: found 83679 intra-atom interactions NBONDS: found 83692 intra-atom interactions NBONDS: found 83694 intra-atom interactions NBONDS: found 83670 intra-atom interactions NBONDS: found 83642 intra-atom interactions NBONDS: found 83622 intra-atom interactions NBONDS: found 83593 intra-atom interactions NBONDS: found 83589 intra-atom interactions NBONDS: found 83582 intra-atom interactions NBONDS: found 83572 intra-atom interactions NBONDS: found 83592 intra-atom interactions NBONDS: found 83614 intra-atom interactions NBONDS: found 83637 intra-atom interactions NBONDS: found 83650 intra-atom interactions NBONDS: found 83659 intra-atom interactions NBONDS: found 83631 intra-atom interactions NBONDS: found 83621 intra-atom interactions NBONDS: found 83606 intra-atom interactions NBONDS: found 83581 intra-atom interactions NBONDS: found 83577 intra-atom interactions NBONDS: found 83599 intra-atom interactions NBONDS: found 83612 intra-atom interactions NBONDS: found 83626 intra-atom interactions NBONDS: found 83635 intra-atom interactions NBONDS: found 83648 intra-atom interactions NBONDS: found 83619 intra-atom interactions NBONDS: found 83605 intra-atom interactions NBONDS: found 83595 intra-atom interactions NBONDS: found 83595 intra-atom interactions NBONDS: found 83583 intra-atom interactions NBONDS: found 83614 intra-atom interactions NBONDS: found 83629 intra-atom interactions NBONDS: found 83644 intra-atom interactions NBONDS: found 83665 intra-atom interactions NBONDS: found 83672 intra-atom interactions NBONDS: found 83662 intra-atom interactions NBONDS: found 83648 intra-atom interactions NBONDS: found 83616 intra-atom interactions NBONDS: found 83595 intra-atom interactions NBONDS: found 83579 intra-atom interactions NBONDS: found 83584 intra-atom interactions NBONDS: found 83606 intra-atom interactions NBONDS: found 83612 intra-atom interactions NBONDS: found 83625 intra-atom interactions NBONDS: found 83596 intra-atom interactions NBONDS: found 83568 intra-atom interactions NBONDS: found 83571 intra-atom interactions NBONDS: found 83580 intra-atom interactions NBONDS: found 83593 intra-atom interactions NBONDS: found 83629 intra-atom interactions NBONDS: found 83674 intra-atom interactions NBONDS: found 83663 intra-atom interactions NBONDS: found 83653 intra-atom interactions NBONDS: found 83654 intra-atom interactions NBONDS: found 83654 intra-atom interactions NBONDS: found 83641 intra-atom interactions NBONDS: found 83620 intra-atom interactions NBONDS: found 83613 intra-atom interactions NBONDS: found 83614 intra-atom interactions NBONDS: found 83612 intra-atom interactions NBONDS: found 83612 intra-atom interactions NBONDS: found 83608 intra-atom interactions NBONDS: found 83624 intra-atom interactions NBONDS: found 83637 intra-atom interactions NBONDS: found 83621 intra-atom interactions NBONDS: found 83613 intra-atom interactions NBONDS: found 83631 intra-atom interactions NBONDS: found 83643 intra-atom interactions NBONDS: found 83686 intra-atom interactions NBONDS: found 83713 intra-atom interactions NBONDS: found 83711 intra-atom interactions NBONDS: found 83688 intra-atom interactions NBONDS: found 83627 intra-atom interactions NBONDS: found 83590 intra-atom interactions NBONDS: found 83604 intra-atom interactions NBONDS: found 83658 intra-atom interactions NBONDS: found 83677 intra-atom interactions NBONDS: found 83682 intra-atom interactions NBONDS: found 83631 intra-atom interactions NBONDS: found 83588 intra-atom interactions NBONDS: found 83547 intra-atom interactions NBONDS: found 83543 intra-atom interactions NBONDS: found 83569 intra-atom interactions NBONDS: found 83636 intra-atom interactions NBONDS: found 83690 intra-atom interactions NBONDS: found 83715 intra-atom interactions NBONDS: found 83708 intra-atom interactions NBONDS: found 83666 intra-atom interactions NBONDS: found 83615 intra-atom interactions NBONDS: found 83596 intra-atom interactions NBONDS: found 83612 intra-atom interactions NBONDS: found 83645 intra-atom interactions NBONDS: found 83646 intra-atom interactions NBONDS: found 83654 intra-atom interactions NBONDS: found 83683 intra-atom interactions NBONDS: found 83693 intra-atom interactions NBONDS: found 83672 intra-atom interactions NBONDS: found 83633 intra-atom interactions NBONDS: found 83628 intra-atom interactions NBONDS: found 83646 intra-atom interactions NBONDS: found 83667 intra-atom interactions NBONDS: found 83679 intra-atom interactions NBONDS: found 83682 intra-atom interactions NBONDS: found 83663 intra-atom interactions NBONDS: found 83637 intra-atom interactions NBONDS: found 83627 intra-atom interactions NBONDS: found 83629 intra-atom interactions NBONDS: found 83622 intra-atom interactions NBONDS: found 83655 intra-atom interactions NBONDS: found 83656 intra-atom interactions NBONDS: found 83624 intra-atom interactions NBONDS: found 83620 intra-atom interactions NBONDS: found 83619 intra-atom interactions NBONDS: found 83620 intra-atom interactions NBONDS: found 83613 intra-atom interactions NBONDS: found 83634 intra-atom interactions NBONDS: found 83642 intra-atom interactions NBONDS: found 83630 intra-atom interactions NBONDS: found 83626 intra-atom interactions NBONDS: found 83635 intra-atom interactions NBONDS: found 83628 intra-atom interactions NBONDS: found 83595 intra-atom interactions NBONDS: found 83588 intra-atom interactions NBONDS: found 83576 intra-atom interactions NBONDS: found 83577 intra-atom interactions NBONDS: found 83587 intra-atom interactions NBONDS: found 83599 intra-atom interactions NBONDS: found 83603 intra-atom interactions NBONDS: found 83646 intra-atom interactions NBONDS: found 83646 intra-atom interactions NBONDS: found 83639 intra-atom interactions NBONDS: found 83644 intra-atom interactions NBONDS: found 83641 intra-atom interactions NBONDS: found 83629 intra-atom interactions NBONDS: found 83643 intra-atom interactions NBONDS: found 83634 intra-atom interactions NBONDS: found 83624 intra-atom interactions NBONDS: found 83636 intra-atom interactions NBONDS: found 83625 intra-atom interactions NBONDS: found 83616 intra-atom interactions NBONDS: found 83612 intra-atom interactions NBONDS: found 83641 intra-atom interactions NBONDS: found 83641 intra-atom interactions NBONDS: found 83646 intra-atom interactions NBONDS: found 83655 intra-atom interactions NBONDS: found 83666 intra-atom interactions NBONDS: found 83658 intra-atom interactions NBONDS: found 83613 intra-atom interactions NBONDS: found 83582 intra-atom interactions NBONDS: found 83581 intra-atom interactions NBONDS: found 83567 intra-atom interactions NBONDS: found 83591 intra-atom interactions NBONDS: found 83626 intra-atom interactions NBONDS: found 83647 intra-atom interactions NBONDS: found 83658 intra-atom interactions NBONDS: found 83663 intra-atom interactions NBONDS: found 83668 intra-atom interactions NBONDS: found 83658 intra-atom interactions NBONDS: found 83624 intra-atom interactions NBONDS: found 83597 intra-atom interactions NBONDS: found 83586 intra-atom interactions NBONDS: found 83580 intra-atom interactions NBONDS: found 83590 intra-atom interactions NBONDS: found 83588 intra-atom interactions NBONDS: found 83624 intra-atom interactions NBONDS: found 83634 intra-atom interactions NBONDS: found 83658 intra-atom interactions NBONDS: found 83666 intra-atom interactions NBONDS: found 83681 intra-atom interactions NBONDS: found 83666 intra-atom interactions NBONDS: found 83628 intra-atom interactions NBONDS: found 83578 intra-atom interactions NBONDS: found 83579 intra-atom interactions NBONDS: found 83624 intra-atom interactions NBONDS: found 83606 intra-atom interactions NBONDS: found 83590 intra-atom interactions NBONDS: found 83592 intra-atom interactions NBONDS: found 83598 intra-atom interactions NBONDS: found 83605 intra-atom interactions NBONDS: found 83644 intra-atom interactions NBONDS: found 83660 intra-atom interactions NBONDS: found 83638 intra-atom interactions NBONDS: found 83669 intra-atom interactions NBONDS: found 83686 intra-atom interactions NBONDS: found 83690 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=9829.912 E(kin)=3761.412 temperature=1823.534 | | Etotal =6068.500 grad(E)=127.848 E(BOND)=2659.691 E(ANGL)=1004.811 | | E(DIHE)=15.210 E(IMPR)=2314.519 E(VDW )=74.268 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -4.91454 -18.14260 -12.60624 velocity [A/ps] : -0.60193 0.05968 0.70894 ang. mom. [amu A/ps] : 1580.48489 12384.88803 15692.10034 kin. ener. [Kcal/mol] : 0.75506 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= 2076 NBONDS: found 83641 intra-atom interactions NBONDS: found 83653 intra-atom interactions NBONDS: found 83647 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =1387.283 grad(E)=50.057 E(BOND)=290.122 E(ANGL)=986.467 | | E(DIHE)=15.089 E(IMPR)=34.754 E(VDW )=60.851 | ------------------------------------------------------------------------------- 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. ( 47 NE | 47 HE ) 1.294 0.980 0.314 98.557 1000.000 ( 74 NE | 74 HE ) 1.254 0.980 0.274 75.210 1000.000 ( 78 NE | 78 HE ) 1.319 0.980 0.339 115.117 1000.000 Number of violations greater 0.020: 3 RMS deviation= 0.020 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 47 CD | 47 NE | 47 HE ) 89.590 118.099 -28.509 123.788 500.000 ( 47 HE | 47 NE | 47 CZ ) 144.462 119.249 25.213 96.822 500.000 ( 74 CD | 74 NE | 74 HE ) 81.269 118.099 -36.830 206.594 500.000 ( 74 HE | 74 NE | 74 CZ ) 154.082 119.249 34.833 184.799 500.000 ( 78 CD | 78 NE | 78 HE ) 86.589 118.099 -31.510 151.226 500.000 ( 78 HE | 78 NE | 78 CZ ) 147.466 119.249 28.217 121.269 500.000 Number of violations greater 5.000: 6 RMS deviation= 2.022 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1385 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1385 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1385 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: 693 atoms have been selected out of 1385 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 692 atoms have been selected out of 1385 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: 692 atoms have been selected out of 1385 SHOW: sum over selected elements = 692.000000 NEXTCD: condition evaluated as false CNSsolve> CNSsolve> set remarks=reset end CNSsolve> CNSsolve> buffer message BUFFER> to=remarks BUFFER> dump BUFFER> end CNSsolve> CNSsolve> write coordinates output=&coordinate_outfile end ASSFIL: file 1xxx_7_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 964036 current use = 0 bytes HEAP: maximum overhead = 960 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 964036 bytes Maximum dynamic memory overhead: 960 bytes Program started at: 17:59:30 on 3-Mar-04 Program stopped at: 17:59:49 on 3-Mar-04 CPU time used: 18.7700 seconds ============================================================