============================================================ | | | 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: 17:56:08 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_17.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_17_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 17 COOR>ATOM 2571 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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 2.598333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.59833 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 0.796556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.796556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -2.000222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.00022 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 4.751545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.75155 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.477182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.47718 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.633727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.633727 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.012000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.01200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -6.054636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.05464 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.836636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.836636 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 6.245000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.24500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.685300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.68530 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -0.987200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.987200 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 3.927526 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.92753 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -13.542421 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.5424 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -1.285158 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.28516 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 9.024900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.02490 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -15.466100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.4661 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.827900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.827900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 6.837000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.83700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -18.358636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.3586 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.571455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.571455 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 9.899909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.89991 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -22.734909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.7349 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.922636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.922636 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 8.454273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.45427 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.167364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.1674 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.064091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.06409 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 8.386182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.38618 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -28.493636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.4936 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.464818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.46482 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 8.372727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.37273 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -31.583818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.5838 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.792273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.79227 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 6.730700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.73070 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -35.647600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.6476 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.069800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.06980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 9.632571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.63257 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -36.272714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.2727 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -4.986714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.98671 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 11.831091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8311 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -33.242000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.2420 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.458182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.45818 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 13.926700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9267 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -33.603800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.6038 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -0.229700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.229700 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = 16.527111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.5271 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -31.488500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.4885 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -2.934222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.93422 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = 13.354000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3540 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -26.938500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.9385 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -0.673625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.673625 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 13.467600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.4676 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -23.761100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.7611 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.665300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.66530 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 13.543727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5437 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -20.286000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.2860 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.897000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.897000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 10.681545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.6815 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.347182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3472 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.738000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.73800 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 9.989182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.98918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.801455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.8015 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.300000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.30000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 6.115842 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.11584 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -14.911316 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9113 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -6.265579 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.26558 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = 3.452500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.45250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -10.367000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.3670 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -4.973375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.97338 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 0.613857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.613857 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -10.001286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.0013 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -2.134857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.13486 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -0.929800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.929800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -9.757800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.75780 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -5.280000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.28000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.382800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.382800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.716800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.7168 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -7.313200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.31320 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -2.281000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.28100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -14.895222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.8952 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -8.669444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.66944 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.862545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.86255 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -19.203909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.2039 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -6.187182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.18718 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -4.084600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.08460 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -19.472100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.4721 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -10.491000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.4910 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -0.166800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.166800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -17.055700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.0557 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.458700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.4587 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.394455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.39445 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -18.876545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.8765 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -8.805091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.80509 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.433727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.433727 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -23.014091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.0141 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -9.311455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.31145 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.258818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.258818 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -21.812636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.8126 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -14.377909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.3779 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 5.166273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.16627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -19.746273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.7463 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -13.234182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.2342 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 5.439455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.43945 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -23.809000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.8090 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -9.811909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.81191 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.693909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.69391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -26.672091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.6721 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.916545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.9165 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 6.213091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.21309 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.562182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.5622 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -16.573636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.5736 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 8.743000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.74300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -26.235700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.2357 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -13.263100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.2631 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 6.101800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.10180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -29.345400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.3454 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.255000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.2550 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 5.180000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.18000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -30.043400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.0434 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -15.712000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.7120 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.612636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.61264 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -31.143545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.1435 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -13.969273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.9693 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.474000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.47400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -30.765091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.7651 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -14.631545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.6315 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.425200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.42520 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -27.449100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.4491 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.130700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.1307 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.527400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.52740 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -30.644200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.6442 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.541700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.5417 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -3.153889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.15389 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -33.710000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.7100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -11.911556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.9116 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -0.653500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.653500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -30.766500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.7665 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -9.029500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.02950 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -3.697643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.69764 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -32.346214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.3462 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -4.838643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.83864 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.746545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.746545 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -27.859364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.8594 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.658364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.65836 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.662636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.662636 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -29.105091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.1051 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.352636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.352636 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.588455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.588455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.385000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.3850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 3.163818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.16382 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = 1.734000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.73400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -27.922389 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.9224 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = 6.037278 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.03728 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.457100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.45710 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -22.703800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.7038 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 8.524700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.52470 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 4.119800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.11980 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -22.929600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.9296 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 11.422200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.4222 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.776900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.77690 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -24.590400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.5904 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 12.848300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.8483 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 2.941500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.94150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -28.507000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.5070 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 11.670400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6704 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.489182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.48918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -28.643000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.6430 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 11.432364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.4324 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.261364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.26136 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -27.881273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.8813 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 6.642636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.64264 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.825091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.82509 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -23.199091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.1991 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 8.128909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.12891 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -4.596600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.59660 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -24.802200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.8022 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 4.026600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.02660 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.991273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.99127 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -26.625273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.6253 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.298364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.298364 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.198636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.19864 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.167636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.1676 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.824000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.82400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.462182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.46218 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.684182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.6842 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -6.050182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.05018 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.891500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.89150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -21.204700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.2047 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -4.731400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.73140 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -6.733600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.73360 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -17.913800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.9138 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -7.827400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.82740 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -9.249714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.24971 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -16.193429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1934 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -7.455571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.45557 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -8.213000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.21300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -15.334182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.3342 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.401364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.40136 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -4.576556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.57656 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -12.765556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.7656 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -3.567889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.56789 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.164727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.16473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -15.872818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.8728 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.998909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.99891 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.213727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.21373 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.148818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.1488 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 1.404364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.40436 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.776100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.77610 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.765300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.7653 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.712800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.712800 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.446818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.44682 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.040545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.0405 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.040273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.402727E-01 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -3.220600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.22060 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -16.241000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.2410 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 3.795400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.79540 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -0.409700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.409700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -17.335100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3351 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 2.036000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.03600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 0.522214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.522214 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -14.094143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.0941 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 6.614857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.61486 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 5.178700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.17870 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -13.577300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.5773 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 4.597100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.59710 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 7.021400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.02140 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -17.566000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.5660 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 5.231200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.23120 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 2.575789 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.57579 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -18.922737 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.9227 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 5.232368 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.23237 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 6.835214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.83521 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -23.911714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.9117 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 4.780214 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.78021 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 4.190545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.19055 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.096000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.0960 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.650909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.650909 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = 4.067750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.06775 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = -30.352750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.3528 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = -0.880312 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.880312 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 4.144143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.14414 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -30.135857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1359 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -4.122857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.12286 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.987100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.98710 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -33.312000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.3120 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -4.798800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.79880 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 2.187200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.18720 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -35.357900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.3579 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.323900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.32390 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -2.242600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.24260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -37.157300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.1573 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.322200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.32220 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.824000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.824000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -38.404182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.4042 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.225909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.2259 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 2.359400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.35940 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -39.395800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.3958 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -9.811600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.81160 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 1.911600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.91160 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -39.977000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.9770 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -7.364400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.36440 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 4.278000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.27800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -40.693300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.6933 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.725500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.72550 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 8.469909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.46991 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -40.790455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.7905 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.594364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.59436 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 7.742000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.74200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -39.965556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.9656 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -10.017556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.0176 (real) CNSsolve> CNSsolve> do (x=$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 " -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 NBONDS: found 90810 intra-atom interactions NBONDS: found 13 nonbonded violations %atoms " -1 -MET -CB " and " -1 -MET -HT3 " only 0.08 A apart %atoms " -1 -MET -CG " and " -1 -MET -HE1 " only 0.04 A apart NBONDS: found 89934 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -34 -LYS -HA " and " -34 -LYS -CB " only 0.05 A apart NBONDS: found 87305 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 85421 intra-atom interactions NBONDS: found 85690 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =366454.907 grad(E)=580.979 E(BOND)=52296.876 E(ANGL)=177864.975 | | E(VDW )=136293.055 | ------------------------------------------------------------------------------- NBONDS: found 85879 intra-atom interactions NBONDS: found 85822 intra-atom interactions NBONDS: found 85659 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =139169.591 grad(E)=348.095 E(BOND)=20528.181 E(ANGL)=50648.047 | | E(VDW )=67993.362 | ------------------------------------------------------------------------------- NBONDS: found 85773 intra-atom interactions NBONDS: found 85780 intra-atom interactions NBONDS: found 85756 intra-atom interactions --------------- cycle= 30 ------ stepsize= -0.0003 ----------------------- | Etotal =113084.182 grad(E)=319.649 E(BOND)=17679.479 E(ANGL)=36011.714 | | E(VDW )=59392.989 | ------------------------------------------------------------------------------- NBONDS: found 85795 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =109228.317 grad(E)=314.332 E(BOND)=16813.042 E(ANGL)=34117.108 | | E(VDW )=58298.166 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0007 ----------------------- | Etotal =108789.895 grad(E)=313.452 E(BOND)=16884.755 E(ANGL)=34083.813 | | E(VDW )=57821.327 | ------------------------------------------------------------------------------- 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)=429799.807 E(kin)=620.050 temperature=300.601 | | Etotal =429179.757 grad(E)=682.288 E(BOND)=16884.755 E(ANGL)=34083.813 | | E(IMPR)=378211.188 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=274965.815 E(kin)=45173.050 temperature=21899.916 | | Etotal =229792.765 grad(E)=401.039 E(BOND)=33716.710 E(ANGL)=87800.290 | | E(IMPR)=108275.765 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.28145 -22.56791 -3.50818 velocity [A/ps] : -0.01124 -2.52518 0.93247 ang. mom. [amu A/ps] :-513049.60283-195403.04711-131666.90744 kin. ener. [Kcal/mol] : 119.84526 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2076 NBONDS: found 85530 intra-atom interactions NBONDS: found 85353 intra-atom interactions NBONDS: found 85513 intra-atom interactions NBONDS: found 85573 intra-atom interactions NBONDS: found 85798 intra-atom interactions NBONDS: found 85703 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =198900.548 grad(E)=385.596 E(BOND)=31015.726 E(ANGL)=48424.481 | | E(IMPR)=84949.867 E(VDW )=34510.473 | ------------------------------------------------------------------------------- NBONDS: found 85961 intra-atom interactions NBONDS: found 85785 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =134603.823 grad(E)=317.563 E(BOND)=14572.078 E(ANGL)=20236.080 | | E(IMPR)=63673.711 E(VDW )=36121.954 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =133221.723 grad(E)=257.039 E(BOND)=14770.978 E(ANGL)=20491.405 | | E(IMPR)=61738.149 E(VDW )=36221.191 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =133208.788 grad(E)=257.011 E(BOND)=14768.522 E(ANGL)=20489.371 | | E(IMPR)=61731.005 E(VDW )=36219.889 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =133208.769 grad(E)=257.011 E(BOND)=14768.518 E(ANGL)=20489.368 | | E(IMPR)=61730.995 E(VDW )=36219.887 | ------------------------------------------------------------------------------- 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)=133844.175 E(kin)=635.406 temperature=308.045 | | Etotal =133208.769 grad(E)=257.011 E(BOND)=14768.518 E(ANGL)=20489.368 | | E(IMPR)=61730.995 E(VDW )=36219.887 | ------------------------------------------------------------------------------- NBONDS: found 85791 intra-atom interactions NBONDS: found 85789 intra-atom interactions NBONDS: found 85767 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=128553.640 E(kin)=5035.016 temperature=2440.978 | | Etotal =123518.624 grad(E)=271.973 E(BOND)=15680.007 E(ANGL)=19390.519 | | E(IMPR)=53252.917 E(VDW )=35195.180 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.30340 -22.58322 -3.50645 velocity [A/ps] : -0.19651 -0.36024 0.22687 ang. mom. [amu A/ps] : 46042.28990 47464.95941 -9765.71976 kin. ener. [Kcal/mol] : 3.63636 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 84203 intra-atom interactions NBONDS: found 84654 intra-atom interactions NBONDS: found 84776 intra-atom interactions NBONDS: found 84668 intra-atom interactions NBONDS: found 84693 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =50997.710 grad(E)=273.938 E(BOND)=3066.982 E(ANGL)=15543.944 | | E(IMPR)=32381.272 E(VDW )=5.512 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =50996.415 grad(E)=285.252 E(BOND)=3031.342 E(ANGL)=15586.849 | | E(IMPR)=32372.607 E(VDW )=5.618 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =48522.219 grad(E)=97.322 E(BOND)=3031.340 E(ANGL)=15586.851 | | E(IMPR)=29898.410 E(VDW )=5.618 | ------------------------------------------------------------------------------- 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)=49122.054 E(kin)=599.836 temperature=290.801 | | Etotal =48522.219 grad(E)=97.322 E(BOND)=3031.340 E(ANGL)=15586.851 | | E(IMPR)=29898.410 E(VDW )=5.618 | ------------------------------------------------------------------------------- NBONDS: found 84755 intra-atom interactions NBONDS: found 84755 intra-atom interactions NBONDS: found 84722 intra-atom interactions NBONDS: found 84632 intra-atom interactions NBONDS: found 84633 intra-atom interactions NBONDS: found 84683 intra-atom interactions NBONDS: found 84588 intra-atom interactions NBONDS: found 84537 intra-atom interactions NBONDS: found 84523 intra-atom interactions NBONDS: found 84583 intra-atom interactions NBONDS: found 84626 intra-atom interactions NBONDS: found 84619 intra-atom interactions NBONDS: found 84565 intra-atom interactions NBONDS: found 84563 intra-atom interactions NBONDS: found 84558 intra-atom interactions NBONDS: found 84586 intra-atom interactions NBONDS: found 84660 intra-atom interactions NBONDS: found 84677 intra-atom interactions NBONDS: found 84705 intra-atom interactions NBONDS: found 84649 intra-atom interactions NBONDS: found 84605 intra-atom interactions NBONDS: found 84572 intra-atom interactions NBONDS: found 84561 intra-atom interactions NBONDS: found 84586 intra-atom interactions NBONDS: found 84600 intra-atom interactions NBONDS: found 84575 intra-atom interactions NBONDS: found 84582 intra-atom interactions NBONDS: found 84595 intra-atom interactions NBONDS: found 84589 intra-atom interactions NBONDS: found 84591 intra-atom interactions NBONDS: found 84584 intra-atom interactions NBONDS: found 84567 intra-atom interactions NBONDS: found 84581 intra-atom interactions NBONDS: found 84589 intra-atom interactions NBONDS: found 84584 intra-atom interactions NBONDS: found 84570 intra-atom interactions NBONDS: found 84556 intra-atom interactions NBONDS: found 84558 intra-atom interactions NBONDS: found 84551 intra-atom interactions NBONDS: found 84597 intra-atom interactions NBONDS: found 84637 intra-atom interactions NBONDS: found 84648 intra-atom interactions NBONDS: found 84638 intra-atom interactions NBONDS: found 84626 intra-atom interactions NBONDS: found 84624 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=5034.298 E(kin)=1484.007 temperature=719.447 | | Etotal =3550.291 grad(E)=74.992 E(BOND)=720.790 E(ANGL)=1506.700 | | E(IMPR)=1321.692 E(VDW )=1.110 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.30365 -22.58583 -3.50583 velocity [A/ps] : -0.14493 0.02558 -0.16084 ang. mom. [amu A/ps] : 65932.04357 -25037.55324 -36708.32129 kin. ener. [Kcal/mol] : 0.78610 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 84615 intra-atom interactions NBONDS: found 84600 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =2437.900 grad(E)=49.425 E(BOND)=31.414 E(ANGL)=1421.318 | | E(DIHE)=85.702 E(IMPR)=817.294 E(VDW )=82.172 | ------------------------------------------------------------------------------- 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)=3055.041 E(kin)=617.141 temperature=299.190 | | Etotal =2437.900 grad(E)=49.425 E(BOND)=31.414 E(ANGL)=1421.318 | | E(DIHE)=85.702 E(IMPR)=817.294 E(VDW )=82.172 | ------------------------------------------------------------------------------- NBONDS: found 84591 intra-atom interactions NBONDS: found 84576 intra-atom interactions NBONDS: found 84550 intra-atom interactions NBONDS: found 84592 intra-atom interactions NBONDS: found 84619 intra-atom interactions NBONDS: found 84656 intra-atom interactions NBONDS: found 84661 intra-atom interactions NBONDS: found 84664 intra-atom interactions NBONDS: found 84639 intra-atom interactions NBONDS: found 84633 intra-atom interactions NBONDS: found 84625 intra-atom interactions NBONDS: found 84572 intra-atom interactions NBONDS: found 84554 intra-atom interactions NBONDS: found 84545 intra-atom interactions NBONDS: found 84504 intra-atom interactions NBONDS: found 84542 intra-atom interactions NBONDS: found 84601 intra-atom interactions NBONDS: found 84645 intra-atom interactions NBONDS: found 84680 intra-atom interactions NBONDS: found 84633 intra-atom interactions NBONDS: found 84592 intra-atom interactions NBONDS: found 84560 intra-atom interactions NBONDS: found 84519 intra-atom interactions NBONDS: found 84538 intra-atom interactions NBONDS: found 84550 intra-atom interactions NBONDS: found 84578 intra-atom interactions NBONDS: found 84599 intra-atom interactions NBONDS: found 84656 intra-atom interactions NBONDS: found 84684 intra-atom interactions NBONDS: found 84656 intra-atom interactions NBONDS: found 84686 intra-atom interactions NBONDS: found 84681 intra-atom interactions NBONDS: found 84627 intra-atom interactions NBONDS: found 84568 intra-atom interactions NBONDS: found 84547 intra-atom interactions NBONDS: found 84520 intra-atom interactions NBONDS: found 84536 intra-atom interactions NBONDS: found 84552 intra-atom interactions NBONDS: found 84577 intra-atom interactions NBONDS: found 84623 intra-atom interactions NBONDS: found 84686 intra-atom interactions NBONDS: found 84710 intra-atom interactions NBONDS: found 84710 intra-atom interactions NBONDS: found 84727 intra-atom interactions NBONDS: found 84693 intra-atom interactions NBONDS: found 84650 intra-atom interactions NBONDS: found 84600 intra-atom interactions NBONDS: found 84589 intra-atom interactions NBONDS: found 84565 intra-atom interactions NBONDS: found 84534 intra-atom interactions NBONDS: found 84570 intra-atom interactions NBONDS: found 84620 intra-atom interactions NBONDS: found 84666 intra-atom interactions NBONDS: found 84689 intra-atom interactions NBONDS: found 84687 intra-atom interactions NBONDS: found 84675 intra-atom interactions NBONDS: found 84644 intra-atom interactions NBONDS: found 84592 intra-atom interactions NBONDS: found 84560 intra-atom interactions NBONDS: found 84536 intra-atom interactions NBONDS: found 84543 intra-atom interactions NBONDS: found 84541 intra-atom interactions NBONDS: found 84541 intra-atom interactions NBONDS: found 84565 intra-atom interactions NBONDS: found 84605 intra-atom interactions NBONDS: found 84641 intra-atom interactions NBONDS: found 84671 intra-atom interactions NBONDS: found 84683 intra-atom interactions NBONDS: found 84685 intra-atom interactions NBONDS: found 84662 intra-atom interactions NBONDS: found 84611 intra-atom interactions NBONDS: found 84554 intra-atom interactions NBONDS: found 84532 intra-atom interactions NBONDS: found 84532 intra-atom interactions NBONDS: found 84522 intra-atom interactions NBONDS: found 84544 intra-atom interactions NBONDS: found 84577 intra-atom interactions NBONDS: found 84626 intra-atom interactions NBONDS: found 84651 intra-atom interactions NBONDS: found 84682 intra-atom interactions NBONDS: found 84686 intra-atom interactions NBONDS: found 84644 intra-atom interactions NBONDS: found 84616 intra-atom interactions NBONDS: found 84583 intra-atom interactions NBONDS: found 84573 intra-atom interactions NBONDS: found 84578 intra-atom interactions NBONDS: found 84569 intra-atom interactions NBONDS: found 84575 intra-atom interactions NBONDS: found 84589 intra-atom interactions NBONDS: found 84615 intra-atom interactions NBONDS: found 84640 intra-atom interactions NBONDS: found 84665 intra-atom interactions NBONDS: found 84682 intra-atom interactions NBONDS: found 84649 intra-atom interactions NBONDS: found 84626 intra-atom interactions NBONDS: found 84592 intra-atom interactions NBONDS: found 84648 intra-atom interactions NBONDS: found 84653 intra-atom interactions NBONDS: found 84635 intra-atom interactions NBONDS: found 84652 intra-atom interactions NBONDS: found 84651 intra-atom interactions NBONDS: found 84606 intra-atom interactions NBONDS: found 84545 intra-atom interactions NBONDS: found 84541 intra-atom interactions NBONDS: found 84521 intra-atom interactions NBONDS: found 84525 intra-atom interactions NBONDS: found 84532 intra-atom interactions NBONDS: found 84565 intra-atom interactions NBONDS: found 84624 intra-atom interactions NBONDS: found 84671 intra-atom interactions NBONDS: found 84696 intra-atom interactions NBONDS: found 84686 intra-atom interactions NBONDS: found 84700 intra-atom interactions NBONDS: found 84683 intra-atom interactions NBONDS: found 84645 intra-atom interactions NBONDS: found 84601 intra-atom interactions NBONDS: found 84590 intra-atom interactions NBONDS: found 84570 intra-atom interactions NBONDS: found 84549 intra-atom interactions NBONDS: found 84558 intra-atom interactions NBONDS: found 84579 intra-atom interactions NBONDS: found 84624 intra-atom interactions NBONDS: found 84666 intra-atom interactions NBONDS: found 84706 intra-atom interactions NBONDS: found 84704 intra-atom interactions NBONDS: found 84721 intra-atom interactions NBONDS: found 84718 intra-atom interactions NBONDS: found 84671 intra-atom interactions NBONDS: found 84633 intra-atom interactions NBONDS: found 84622 intra-atom interactions NBONDS: found 84628 intra-atom interactions NBONDS: found 84618 intra-atom interactions NBONDS: found 84617 intra-atom interactions NBONDS: found 84620 intra-atom interactions NBONDS: found 84638 intra-atom interactions NBONDS: found 84672 intra-atom interactions NBONDS: found 84684 intra-atom interactions NBONDS: found 84686 intra-atom interactions NBONDS: found 84715 intra-atom interactions NBONDS: found 84716 intra-atom interactions NBONDS: found 84701 intra-atom interactions NBONDS: found 84667 intra-atom interactions NBONDS: found 84642 intra-atom interactions NBONDS: found 84625 intra-atom interactions NBONDS: found 84596 intra-atom interactions NBONDS: found 84591 intra-atom interactions NBONDS: found 84627 intra-atom interactions NBONDS: found 84645 intra-atom interactions NBONDS: found 84655 intra-atom interactions NBONDS: found 84666 intra-atom interactions NBONDS: found 84651 intra-atom interactions NBONDS: found 84641 intra-atom interactions NBONDS: found 84653 intra-atom interactions NBONDS: found 84654 intra-atom interactions NBONDS: found 84655 intra-atom interactions NBONDS: found 84653 intra-atom interactions NBONDS: found 84617 intra-atom interactions NBONDS: found 84611 intra-atom interactions NBONDS: found 84595 intra-atom interactions NBONDS: found 84585 intra-atom interactions NBONDS: found 84572 intra-atom interactions NBONDS: found 84545 intra-atom interactions NBONDS: found 84562 intra-atom interactions NBONDS: found 84578 intra-atom interactions NBONDS: found 84601 intra-atom interactions NBONDS: found 84641 intra-atom interactions NBONDS: found 84709 intra-atom interactions NBONDS: found 84749 intra-atom interactions NBONDS: found 84749 intra-atom interactions NBONDS: found 84740 intra-atom interactions NBONDS: found 84721 intra-atom interactions NBONDS: found 84682 intra-atom interactions NBONDS: found 84590 intra-atom interactions NBONDS: found 84544 intra-atom interactions NBONDS: found 84539 intra-atom interactions NBONDS: found 84543 intra-atom interactions NBONDS: found 84552 intra-atom interactions NBONDS: found 84589 intra-atom interactions NBONDS: found 84685 intra-atom interactions NBONDS: found 84689 intra-atom interactions NBONDS: found 84690 intra-atom interactions NBONDS: found 84674 intra-atom interactions NBONDS: found 84661 intra-atom interactions NBONDS: found 84597 intra-atom interactions NBONDS: found 84574 intra-atom interactions NBONDS: found 84562 intra-atom interactions NBONDS: found 84604 intra-atom interactions NBONDS: found 84643 intra-atom interactions NBONDS: found 84690 intra-atom interactions NBONDS: found 84694 intra-atom interactions NBONDS: found 84671 intra-atom interactions NBONDS: found 84623 intra-atom interactions NBONDS: found 84578 intra-atom interactions NBONDS: found 84549 intra-atom interactions NBONDS: found 84590 intra-atom interactions NBONDS: found 84641 intra-atom interactions NBONDS: found 84684 intra-atom interactions NBONDS: found 84707 intra-atom interactions NBONDS: found 84690 intra-atom interactions NBONDS: found 84621 intra-atom interactions NBONDS: found 84582 intra-atom interactions NBONDS: found 84564 intra-atom interactions NBONDS: found 84553 intra-atom interactions NBONDS: found 84533 intra-atom interactions NBONDS: found 84567 intra-atom interactions NBONDS: found 84583 intra-atom interactions NBONDS: found 84595 intra-atom interactions NBONDS: found 84637 intra-atom interactions NBONDS: found 84655 intra-atom interactions NBONDS: found 84683 intra-atom interactions NBONDS: found 84677 intra-atom interactions NBONDS: found 84661 intra-atom interactions NBONDS: found 84638 intra-atom interactions NBONDS: found 84642 intra-atom interactions NBONDS: found 84634 intra-atom interactions NBONDS: found 84589 intra-atom interactions NBONDS: found 84592 intra-atom interactions NBONDS: found 84611 intra-atom interactions NBONDS: found 84626 intra-atom interactions NBONDS: found 84659 intra-atom interactions NBONDS: found 84685 intra-atom interactions NBONDS: found 84700 intra-atom interactions NBONDS: found 84715 intra-atom interactions NBONDS: found 84704 intra-atom interactions NBONDS: found 84680 intra-atom interactions NBONDS: found 84636 intra-atom interactions NBONDS: found 84598 intra-atom interactions NBONDS: found 84567 intra-atom interactions NBONDS: found 84499 intra-atom interactions NBONDS: found 84495 intra-atom interactions NBONDS: found 84504 intra-atom interactions NBONDS: found 84526 intra-atom interactions NBONDS: found 84544 intra-atom interactions NBONDS: found 84581 intra-atom interactions NBONDS: found 84612 intra-atom interactions NBONDS: found 84668 intra-atom interactions NBONDS: found 84698 intra-atom interactions NBONDS: found 84709 intra-atom interactions NBONDS: found 84702 intra-atom interactions NBONDS: found 84682 intra-atom interactions NBONDS: found 84658 intra-atom interactions NBONDS: found 84628 intra-atom interactions NBONDS: found 84601 intra-atom interactions NBONDS: found 84579 intra-atom interactions NBONDS: found 84556 intra-atom interactions NBONDS: found 84538 intra-atom interactions NBONDS: found 84544 intra-atom interactions NBONDS: found 84546 intra-atom interactions NBONDS: found 84546 intra-atom interactions NBONDS: found 84581 intra-atom interactions NBONDS: found 84620 intra-atom interactions NBONDS: found 84653 intra-atom interactions NBONDS: found 84669 intra-atom interactions NBONDS: found 84689 intra-atom interactions NBONDS: found 84685 intra-atom interactions NBONDS: found 84676 intra-atom interactions NBONDS: found 84655 intra-atom interactions NBONDS: found 84644 intra-atom interactions NBONDS: found 84629 intra-atom interactions NBONDS: found 84660 intra-atom interactions NBONDS: found 84677 intra-atom interactions NBONDS: found 84673 intra-atom interactions NBONDS: found 84674 intra-atom interactions NBONDS: found 84654 intra-atom interactions NBONDS: found 84628 intra-atom interactions NBONDS: found 84609 intra-atom interactions NBONDS: found 84593 intra-atom interactions NBONDS: found 84583 intra-atom interactions NBONDS: found 84563 intra-atom interactions NBONDS: found 84556 intra-atom interactions NBONDS: found 84561 intra-atom interactions NBONDS: found 84610 intra-atom interactions NBONDS: found 84635 intra-atom interactions NBONDS: found 84646 intra-atom interactions NBONDS: found 84654 intra-atom interactions NBONDS: found 84648 intra-atom interactions NBONDS: found 84622 intra-atom interactions NBONDS: found 84560 intra-atom interactions NBONDS: found 84542 intra-atom interactions NBONDS: found 84538 intra-atom interactions NBONDS: found 84544 intra-atom interactions NBONDS: found 84555 intra-atom interactions NBONDS: found 84552 intra-atom interactions NBONDS: found 84558 intra-atom interactions NBONDS: found 84580 intra-atom interactions NBONDS: found 84652 intra-atom interactions NBONDS: found 84677 intra-atom interactions NBONDS: found 84703 intra-atom interactions NBONDS: found 84711 intra-atom interactions NBONDS: found 84706 intra-atom interactions NBONDS: found 84667 intra-atom interactions NBONDS: found 84613 intra-atom interactions NBONDS: found 84585 intra-atom interactions NBONDS: found 84569 intra-atom interactions NBONDS: found 84555 intra-atom interactions NBONDS: found 84531 intra-atom interactions NBONDS: found 84562 intra-atom interactions NBONDS: found 84595 intra-atom interactions NBONDS: found 84622 intra-atom interactions NBONDS: found 84644 intra-atom interactions NBONDS: found 84657 intra-atom interactions NBONDS: found 84650 intra-atom interactions NBONDS: found 84648 intra-atom interactions NBONDS: found 84637 intra-atom interactions NBONDS: found 84624 intra-atom interactions NBONDS: found 84590 intra-atom interactions NBONDS: found 84561 intra-atom interactions NBONDS: found 84534 intra-atom interactions NBONDS: found 84566 intra-atom interactions NBONDS: found 84612 intra-atom interactions NBONDS: found 84653 intra-atom interactions NBONDS: found 84694 intra-atom interactions NBONDS: found 84699 intra-atom interactions NBONDS: found 84689 intra-atom interactions NBONDS: found 84655 intra-atom interactions NBONDS: found 84638 intra-atom interactions NBONDS: found 84653 intra-atom interactions NBONDS: found 84660 intra-atom interactions NBONDS: found 84674 intra-atom interactions NBONDS: found 84671 intra-atom interactions NBONDS: found 84671 intra-atom interactions NBONDS: found 84683 intra-atom interactions NBONDS: found 84679 intra-atom interactions NBONDS: found 84695 intra-atom interactions NBONDS: found 84674 intra-atom interactions NBONDS: found 84643 intra-atom interactions NBONDS: found 84592 intra-atom interactions NBONDS: found 84562 intra-atom interactions NBONDS: found 84560 intra-atom interactions NBONDS: found 84581 intra-atom interactions NBONDS: found 84624 intra-atom interactions NBONDS: found 84652 intra-atom interactions NBONDS: found 84645 intra-atom interactions NBONDS: found 84593 intra-atom interactions NBONDS: found 84570 intra-atom interactions NBONDS: found 84559 intra-atom interactions NBONDS: found 84572 intra-atom interactions NBONDS: found 84603 intra-atom interactions NBONDS: found 84645 intra-atom interactions NBONDS: found 84671 intra-atom interactions NBONDS: found 84654 intra-atom interactions NBONDS: found 84630 intra-atom interactions NBONDS: found 84617 intra-atom interactions NBONDS: found 84611 intra-atom interactions NBONDS: found 84624 intra-atom interactions NBONDS: found 84662 intra-atom interactions NBONDS: found 84684 intra-atom interactions NBONDS: found 84679 intra-atom interactions NBONDS: found 84668 intra-atom interactions NBONDS: found 84674 intra-atom interactions NBONDS: found 84664 intra-atom interactions NBONDS: found 84617 intra-atom interactions NBONDS: found 84589 intra-atom interactions NBONDS: found 84576 intra-atom interactions NBONDS: found 84561 intra-atom interactions NBONDS: found 84565 intra-atom interactions NBONDS: found 84589 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=16688.430 E(kin)=10445.522 temperature=5063.994 | | Etotal =6242.909 grad(E)=126.601 E(BOND)=616.153 E(ANGL)=2023.661 | | E(DIHE)=18.038 E(IMPR)=3527.493 E(VDW )=57.564 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.58798 -23.37216 -3.76289 velocity [A/ps] : 4.34311 -2.53620 -2.35480 ang. mom. [amu A/ps] : 2683.08278 15741.87501 31851.37885 kin. ener. [Kcal/mol] : 26.81245 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 84600 intra-atom interactions NBONDS: found 84644 intra-atom interactions NBONDS: found 84679 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =3439.018 grad(E)=171.549 E(BOND)=546.576 E(ANGL)=1243.731 | | E(DIHE)=17.999 E(IMPR)=1548.069 E(VDW )=82.643 | ------------------------------------------------------------------------------- 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 ) 1.321 0.980 0.341 116.590 1000.000 ( 74 NE | 74 HE ) 1.456 0.980 0.476 226.990 1000.000 ( 78 NE | 78 HE ) 1.429 0.980 0.449 201.671 1000.000 Number of violations greater 0.020: 3 RMS deviation= 0.028 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 47 CD | 47 NE | 47 HE ) 75.039 118.099 -43.060 282.403 500.000 ( 47 HE | 47 NE | 47 CZ ) 160.809 119.249 41.560 263.069 500.000 ( 74 CD | 74 NE | 74 HE ) 81.274 118.099 -36.825 206.538 500.000 ( 74 HE | 74 NE | 74 CZ ) 153.431 119.249 34.182 177.962 500.000 ( 78 CD | 78 NE | 78 HE ) 90.110 118.099 -27.988 119.310 500.000 ( 78 HE | 78 NE | 78 CZ ) 143.841 119.249 24.592 92.112 500.000 Number of violations greater 5.000: 6 RMS deviation= 2.271 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_17_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 969580 current use = 0 bytes HEAP: maximum overhead = 968 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 969580 bytes Maximum dynamic memory overhead: 968 bytes Program started at: 17:56:08 on 3-Mar-04 Program stopped at: 17:56:29 on 3-Mar-04 CPU time used: 20.6500 seconds ============================================================