============================================================ | | | 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: 21:05:00 on 8-Mar-05 ============================================================ 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_4.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_4_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/lytle/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>ASP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) = end SEGMNT: 67 residues were inserted into segment " " CHAIN> end SEGMENT> chain CHAIN> sequece SEQUENCE> ZIN SEQUence-element (terminate with END) = end SEGMNT: 1 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1046(MAXA= 40000) NBOND= 1057(MAXB= 40000) -> NTHETA= 1903(MAXT= 80000) NGRP= 70(MAXGRP= 40000) -> NPHI= 1607(MAXP= 80000) NIMPHI= 559(MAXIMP= 40000) -> NNB= 258(MAXNB= 40000) CNSsolve> CNSsolve>patch ZINC PATCH> reference=1=( resid 18 ) PATCH> reference=2=( resid 21 ) PATCH> reference=3=( resid 34 ) PATCH> reference=4=( resid 40 ) PATCH> reference=5=( resid 68 ) PATCH>end Status of internal molecular topology database: -> NATOM= 1042(MAXA= 40000) NBOND= 1057(MAXB= 40000) -> NTHETA= 1909(MAXT= 80000) NGRP= 70(MAXGRP= 40000) -> NPHI= 1607(MAXP= 80000) NIMPHI= 563(MAXIMP= 40000) -> NNB= 258(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 08-03-2005 COOR>REMARK model 4 COOR>ATOM 3628 N ASP A 1 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 1 ASP HN not found in molecular structure %READC-ERR: atom 1 ASP 2HB not found in molecular structure %READC-ERR: atom 1 ASP 3HB not found in molecular structure %READC-ERR: atom 1 ASP QB not found in molecular structure %READC-ERR: atom 2 PRO 2HB not found in molecular structure %READC-ERR: atom 2 PRO 3HB not found in molecular structure %READC-ERR: atom 2 PRO QB not found in molecular structure %READC-ERR: atom 2 PRO 2HG not found in molecular structure %READC-ERR: atom 2 PRO 3HG not found in molecular structure %READC-ERR: atom 2 PRO QG not found in molecular structure %READC-ERR: atom 2 PRO 2HD not found in molecular structure %READC-ERR: atom 2 PRO 3HD not found in molecular structure %READC-ERR: atom 2 PRO QD not found in molecular structure %READC-ERR: atom 3 ASN 2HB not found in molecular structure %READC-ERR: atom 3 ASN 3HB not found in molecular structure %READC-ERR: atom 3 ASN QB not found in molecular structure %READC-ERR: atom 3 ASN 1HD2 not found in molecular structure %READC-ERR: atom 3 ASN 2HD2 not found in molecular structure %READC-ERR: atom 3 ASN QD2 not found in molecular structure %READC-ERR: atom 4 ALA QB not found in molecular structure %READC-ERR: atom 4 ALA 1HB not found in molecular structure %READC-ERR: atom 4 ALA 2HB not found in molecular structure %READC-ERR: atom 4 ALA 3HB not found in molecular structure %READC-ERR: atom 5 GLU 2HB not found in molecular structure %READC-ERR: atom 5 GLU 3HB not found in molecular structure %READC-ERR: atom 5 GLU QB not found in molecular structure %READC-ERR: atom 5 GLU 2HG not found in molecular structure %READC-ERR: atom 5 GLU 3HG not found in molecular structure %READC-ERR: atom 5 GLU QG not found in molecular structure %READC-ERR: atom 6 PHE 2HB not found in molecular structure %READC-ERR: atom 6 PHE 3HB not found in molecular structure %READC-ERR: atom 6 PHE QB not found in molecular structure %READC-ERR: atom 6 PHE QD not found in molecular structure %READC-ERR: atom 6 PHE QE not found in molecular structure %READC-ERR: atom 6 PHE QR not found in molecular structure %READC-ERR: atom 7 ASP 2HB not found in molecular structure %READC-ERR: atom 7 ASP 3HB not found in molecular structure %READC-ERR: atom 7 ASP QB not found in molecular structure %READC-ERR: atom 8 PRO 2HB not found in molecular structure %READC-ERR: atom 8 PRO 3HB not found in molecular structure %READC-ERR: atom 8 PRO QB not found in molecular structure %READC-ERR: atom 8 PRO 2HG not found in molecular structure %READC-ERR: atom 8 PRO 3HG not found in molecular structure %READC-ERR: atom 8 PRO QG not found in molecular structure %READC-ERR: atom 8 PRO 2HD not found in molecular structure %READC-ERR: atom 8 PRO 3HD not found in molecular structure %READC-ERR: atom 8 PRO QD not found in molecular structure %READC-ERR: atom 9 ASP 2HB not found in molecular structure %READC-ERR: atom 9 ASP 3HB not found in molecular structure %READC-ERR: atom 9 ASP QB not found in molecular structure %READC-ERR: atom 10 LEU 2HB not found in molecular structure %READC-ERR: atom 10 LEU 3HB not found in molecular structure %READC-ERR: atom 10 LEU QB not found in molecular structure %READC-ERR: atom 10 LEU QD1 not found in molecular structure %READC-ERR: atom 10 LEU QD2 not found in molecular structure %READC-ERR: atom 10 LEU 1HD1 not found in molecular structure %READC-ERR: atom 10 LEU 2HD1 not found in molecular structure %READC-ERR: atom 10 LEU 3HD1 not found in molecular structure %READC-ERR: atom 10 LEU 1HD2 not found in molecular structure %READC-ERR: atom 10 LEU 2HD2 not found in molecular structure %READC-ERR: atom 10 LEU 3HD2 not found in molecular structure %READC-ERR: atom 10 LEU QQD not found in molecular structure %READC-ERR: atom 11 PRO 2HB not found in molecular structure %READC-ERR: atom 11 PRO 3HB not found in molecular structure %READC-ERR: atom 11 PRO QB not found in molecular structure %READC-ERR: atom 11 PRO 2HG not found in molecular structure %READC-ERR: atom 11 PRO 3HG not found in molecular structure %READC-ERR: atom 11 PRO QG not found in molecular structure %READC-ERR: atom 11 PRO 2HD not found in molecular structure %READC-ERR: atom 11 PRO 3HD not found in molecular structure %READC-ERR: atom 11 PRO QD not found in molecular structure %READC-ERR: atom 12 GLY 1HA not found in molecular structure %READC-ERR: atom 12 GLY 2HA not found in molecular structure %READC-ERR: atom 12 GLY QA not found in molecular structure %READC-ERR: atom 13 GLY 1HA not found in molecular structure %READC-ERR: atom 13 GLY 2HA not found in molecular structure %READC-ERR: atom 13 GLY QA not found in molecular structure %READC-ERR: atom 14 GLY 1HA not found in molecular structure %READC-ERR: atom 14 GLY 2HA not found in molecular structure %READC-ERR: atom 14 GLY QA not found in molecular structure %READC-ERR: atom 15 LEU 2HB not found in molecular structure %READC-ERR: atom 15 LEU 3HB not found in molecular structure %READC-ERR: atom 15 LEU QB not found in molecular structure %READC-ERR: atom 15 LEU QD1 not found in molecular structure %READC-ERR: atom 15 LEU QD2 not found in molecular structure %READC-ERR: atom 15 LEU 1HD1 not found in molecular structure %READC-ERR: atom 15 LEU 2HD1 not found in molecular structure %READC-ERR: atom 15 LEU 3HD1 not found in molecular structure %READC-ERR: atom 15 LEU 1HD2 not found in molecular structure %READC-ERR: atom 15 LEU 2HD2 not found in molecular structure %READC-ERR: atom 15 LEU 3HD2 not found in molecular structure %READC-ERR: atom 15 LEU QQD not found in molecular structure %READC-ERR: atom 16 HIS 2HB not found in molecular structure %READC-ERR: atom 16 HIS 3HB not found in molecular structure %READC-ERR: atom 16 HIS QB not found in molecular structure %READC-ERR: atom 17 ARG 2HB not found in molecular structure %READC-ERR: atom 17 ARG 3HB not found in molecular structure %READC-ERR: atom 17 ARG QB not found in molecular structure %READC-ERR: atom 17 ARG 2HG not found in molecular structure %READC-ERR: atom 17 ARG 3HG not found in molecular structure %READC-ERR: atom 17 ARG QG not found in molecular structure %READC-ERR: atom 17 ARG 2HD not found in molecular structure %READC-ERR: atom 17 ARG 3HD not found in molecular structure %READC-ERR: atom 17 ARG QD not found in molecular structure %READC-ERR: atom 17 ARG 1HH1 not found in molecular structure %READC-ERR: atom 17 ARG 2HH1 not found in molecular structure %READC-ERR: atom 17 ARG QH1 not found in molecular structure %READC-ERR: atom 17 ARG 1HH2 not found in molecular structure %READC-ERR: atom 17 ARG 2HH2 not found in molecular structure %READC-ERR: atom 17 ARG QH2 not found in molecular structure %READC-ERR: atom 18 CYS 2HB not found in molecular structure %READC-ERR: atom 18 CYS 3HB not found in molecular structure %READC-ERR: atom 18 CYS QB not found in molecular structure %READC-ERR: atom 19 LEU 2HB not found in molecular structure %READC-ERR: atom 19 LEU 3HB not found in molecular structure %READC-ERR: atom 19 LEU QB not found in molecular structure %READC-ERR: atom 19 LEU QD1 not found in molecular structure %READC-ERR: atom 19 LEU QD2 not found in molecular structure %READC-ERR: atom 19 LEU 1HD1 not found in molecular structure %READC-ERR: atom 19 LEU 2HD1 not found in molecular structure %READC-ERR: atom 19 LEU 3HD1 not found in molecular structure %READC-ERR: atom 19 LEU 1HD2 not found in molecular structure %READC-ERR: atom 19 LEU 2HD2 not found in molecular structure %READC-ERR: atom 19 LEU 3HD2 not found in molecular structure %READC-ERR: atom 19 LEU QQD not found in molecular structure %READC-ERR: atom 20 ALA QB not found in molecular structure %READC-ERR: atom 20 ALA 1HB not found in molecular structure %READC-ERR: atom 20 ALA 2HB not found in molecular structure %READC-ERR: atom 20 ALA 3HB not found in molecular structure %READC-ERR: atom 21 CYS 2HB not found in molecular structure %READC-ERR: atom 21 CYS 3HB not found in molecular structure %READC-ERR: atom 21 CYS QB not found in molecular structure %READC-ERR: atom 22 ALA QB not found in molecular structure %READC-ERR: atom 22 ALA 1HB not found in molecular structure %READC-ERR: atom 22 ALA 2HB not found in molecular structure %READC-ERR: atom 22 ALA 3HB not found in molecular structure %READC-ERR: atom 23 ARG 2HB not found in molecular structure %READC-ERR: atom 23 ARG 3HB not found in molecular structure %READC-ERR: atom 23 ARG QB not found in molecular structure %READC-ERR: atom 23 ARG 2HG not found in molecular structure %READC-ERR: atom 23 ARG 3HG not found in molecular structure %READC-ERR: atom 23 ARG QG not found in molecular structure %READC-ERR: atom 23 ARG 2HD not found in molecular structure %READC-ERR: atom 23 ARG 3HD not found in molecular structure %READC-ERR: atom 23 ARG QD not found in molecular structure %READC-ERR: atom 23 ARG 1HH1 not found in molecular structure %READC-ERR: atom 23 ARG 2HH1 not found in molecular structure %READC-ERR: atom 23 ARG QH1 not found in molecular structure %READC-ERR: atom 23 ARG 1HH2 not found in molecular structure %READC-ERR: atom 23 ARG 2HH2 not found in molecular structure %READC-ERR: atom 23 ARG QH2 not found in molecular structure %READC-ERR: atom 24 TYR 2HB not found in molecular structure %READC-ERR: atom 24 TYR 3HB not found in molecular structure %READC-ERR: atom 24 TYR QB not found in molecular structure %READC-ERR: atom 24 TYR QD not found in molecular structure %READC-ERR: atom 24 TYR QE not found in molecular structure %READC-ERR: atom 24 TYR QR not found in molecular structure %READC-ERR: atom 25 PHE 2HB not found in molecular structure %READC-ERR: atom 25 PHE 3HB not found in molecular structure %READC-ERR: atom 25 PHE QB not found in molecular structure %READC-ERR: atom 25 PHE QD not found in molecular structure %READC-ERR: atom 25 PHE QE not found in molecular structure %READC-ERR: atom 25 PHE QR not found in molecular structure %READC-ERR: atom 26 ILE QG2 not found in molecular structure %READC-ERR: atom 26 ILE 1HG2 not found in molecular structure %READC-ERR: atom 26 ILE 2HG2 not found in molecular structure %READC-ERR: atom 26 ILE 3HG2 not found in molecular structure %READC-ERR: atom 26 ILE 2HG1 not found in molecular structure %READC-ERR: atom 26 ILE 3HG1 not found in molecular structure %READC-ERR: atom 26 ILE QG1 not found in molecular structure %READC-ERR: atom 26 ILE QD1 not found in molecular structure %READC-ERR: atom 26 ILE 1HD1 not found in molecular structure %READC-ERR: atom 26 ILE 2HD1 not found in molecular structure %READC-ERR: atom 26 ILE 3HD1 not found in molecular structure %READC-ERR: atom 27 ASP 2HB not found in molecular structure %READC-ERR: atom 27 ASP 3HB not found in molecular structure %READC-ERR: atom 27 ASP QB not found in molecular structure %READC-ERR: atom 28 SER 2HB not found in molecular structure %READC-ERR: atom 28 SER 3HB not found in molecular structure %READC-ERR: atom 28 SER QB not found in molecular structure %READC-ERR: atom 29 THR QG2 not found in molecular structure %READC-ERR: atom 29 THR 1HG2 not found in molecular structure %READC-ERR: atom 29 THR 2HG2 not found in molecular structure %READC-ERR: atom 29 THR 3HG2 not found in molecular structure %READC-ERR: atom 30 ASN 2HB not found in molecular structure %READC-ERR: atom 30 ASN 3HB not found in molecular structure %READC-ERR: atom 30 ASN QB not found in molecular structure %READC-ERR: atom 30 ASN 1HD2 not found in molecular structure %READC-ERR: atom 30 ASN 2HD2 not found in molecular structure %READC-ERR: atom 30 ASN QD2 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 THR QG2 not found in molecular structure %READC-ERR: atom 33 THR 1HG2 not found in molecular structure %READC-ERR: atom 33 THR 2HG2 not found in molecular structure %READC-ERR: atom 33 THR 3HG2 not found in molecular structure %READC-ERR: atom 34 HIS 2HB not found in molecular structure %READC-ERR: atom 34 HIS 3HB not found in molecular structure %READC-ERR: atom 34 HIS QB not found in molecular structure %READC-ERR: atom 35 PHE 2HB not found in molecular structure %READC-ERR: atom 35 PHE 3HB not found in molecular structure %READC-ERR: atom 35 PHE QB not found in molecular structure %READC-ERR: atom 35 PHE QD not found in molecular structure %READC-ERR: atom 35 PHE QE not found in molecular structure %READC-ERR: atom 35 PHE QR not found in molecular structure %READC-ERR: atom 36 ARG 2HB not found in molecular structure %READC-ERR: atom 36 ARG 3HB not found in molecular structure %READC-ERR: atom 36 ARG QB not found in molecular structure %READC-ERR: atom 36 ARG 2HG not found in molecular structure %READC-ERR: atom 36 ARG 3HG not found in molecular structure %READC-ERR: atom 36 ARG QG not found in molecular structure %READC-ERR: atom 36 ARG 2HD not found in molecular structure %READC-ERR: atom 36 ARG 3HD not found in molecular structure %READC-ERR: atom 36 ARG QD not found in molecular structure %READC-ERR: atom 36 ARG 1HH1 not found in molecular structure %READC-ERR: atom 36 ARG 2HH1 not found in molecular structure %READC-ERR: atom 36 ARG QH1 not found in molecular structure %READC-ERR: atom 36 ARG 1HH2 not found in molecular structure %READC-ERR: atom 36 ARG 2HH2 not found in molecular structure %READC-ERR: atom 36 ARG QH2 not found in molecular structure %READC-ERR: atom 37 SER 2HB not found in molecular structure %READC-ERR: atom 37 SER 3HB not found in molecular structure %READC-ERR: atom 37 SER QB not found in molecular structure %READC-ERR: atom 38 LYS 2HB not found in molecular structure %READC-ERR: atom 38 LYS 3HB not found in molecular structure %READC-ERR: atom 38 LYS QB not found in molecular structure %READC-ERR: atom 38 LYS 2HG not found in molecular structure %READC-ERR: atom 38 LYS 3HG not found in molecular structure %READC-ERR: atom 38 LYS QG not found in molecular structure %READC-ERR: atom 38 LYS 2HD not found in molecular structure %READC-ERR: atom 38 LYS 3HD not found in molecular structure %READC-ERR: atom 38 LYS QD not found in molecular structure %READC-ERR: atom 38 LYS 2HE not found in molecular structure %READC-ERR: atom 38 LYS 3HE not found in molecular structure %READC-ERR: atom 38 LYS QE not found in molecular structure %READC-ERR: atom 38 LYS 1HZ not found in molecular structure %READC-ERR: atom 38 LYS 2HZ not found in molecular structure %READC-ERR: atom 38 LYS 3HZ not found in molecular structure %READC-ERR: atom 38 LYS QZ not found in molecular structure %READC-ERR: atom 39 ASP 2HB not found in molecular structure %READC-ERR: atom 39 ASP 3HB not found in molecular structure %READC-ERR: atom 39 ASP QB not found in molecular structure %READC-ERR: atom 40 HIS 2HB not found in molecular structure %READC-ERR: atom 40 HIS 3HB not found in molecular structure %READC-ERR: atom 40 HIS QB not found in molecular structure %READC-ERR: atom 41 LYS 2HB not found in molecular structure %READC-ERR: atom 41 LYS 3HB not found in molecular structure %READC-ERR: atom 41 LYS QB not found in molecular structure %READC-ERR: atom 41 LYS 2HG not found in molecular structure %READC-ERR: atom 41 LYS 3HG not found in molecular structure %READC-ERR: atom 41 LYS QG not found in molecular structure %READC-ERR: atom 41 LYS 2HD not found in molecular structure %READC-ERR: atom 41 LYS 3HD not found in molecular structure %READC-ERR: atom 41 LYS QD not found in molecular structure %READC-ERR: atom 41 LYS 2HE not found in molecular structure %READC-ERR: atom 41 LYS 3HE not found in molecular structure %READC-ERR: atom 41 LYS QE not found in molecular structure %READC-ERR: atom 41 LYS 1HZ not found in molecular structure %READC-ERR: atom 41 LYS 2HZ not found in molecular structure %READC-ERR: atom 41 LYS 3HZ not found in molecular structure %READC-ERR: atom 41 LYS QZ not found in molecular structure %READC-ERR: atom 42 LYS 2HB not found in molecular structure %READC-ERR: atom 42 LYS 3HB not found in molecular structure %READC-ERR: atom 42 LYS QB not found in molecular structure %READC-ERR: atom 42 LYS 2HG not found in molecular structure %READC-ERR: atom 42 LYS 3HG not found in molecular structure %READC-ERR: atom 42 LYS QG not found in molecular structure %READC-ERR: atom 42 LYS 2HD not found in molecular structure %READC-ERR: atom 42 LYS 3HD not found in molecular structure %READC-ERR: atom 42 LYS QD not found in molecular structure %READC-ERR: atom 42 LYS 2HE not found in molecular structure %READC-ERR: atom 42 LYS 3HE not found in molecular structure %READC-ERR: atom 42 LYS QE not found in molecular structure %READC-ERR: atom 42 LYS 1HZ not found in molecular structure %READC-ERR: atom 42 LYS 2HZ not found in molecular structure %READC-ERR: atom 42 LYS 3HZ not found in molecular structure %READC-ERR: atom 42 LYS QZ not found in molecular structure %READC-ERR: atom 43 ARG 2HB not found in molecular structure %READC-ERR: atom 43 ARG 3HB not found in molecular structure %READC-ERR: atom 43 ARG QB not found in molecular structure %READC-ERR: atom 43 ARG 2HG not found in molecular structure %READC-ERR: atom 43 ARG 3HG not found in molecular structure %READC-ERR: atom 43 ARG QG not found in molecular structure %READC-ERR: atom 43 ARG 2HD not found in molecular structure %READC-ERR: atom 43 ARG 3HD not found in molecular structure %READC-ERR: atom 43 ARG QD not found in molecular structure %READC-ERR: atom 43 ARG 1HH1 not found in molecular structure %READC-ERR: atom 43 ARG 2HH1 not found in molecular structure %READC-ERR: atom 43 ARG QH1 not found in molecular structure %READC-ERR: atom 43 ARG 1HH2 not found in molecular structure %READC-ERR: atom 43 ARG 2HH2 not found in molecular structure %READC-ERR: atom 43 ARG QH2 not found in molecular structure %READC-ERR: atom 44 LEU 2HB not found in molecular structure %READC-ERR: atom 44 LEU 3HB not found in molecular structure %READC-ERR: atom 44 LEU QB not found in molecular structure %READC-ERR: atom 44 LEU QD1 not found in molecular structure %READC-ERR: atom 44 LEU QD2 not found in molecular structure %READC-ERR: atom 44 LEU 1HD1 not found in molecular structure %READC-ERR: atom 44 LEU 2HD1 not found in molecular structure %READC-ERR: atom 44 LEU 3HD1 not found in molecular structure %READC-ERR: atom 44 LEU 1HD2 not found in molecular structure %READC-ERR: atom 44 LEU 2HD2 not found in molecular structure %READC-ERR: atom 44 LEU 3HD2 not found in molecular structure %READC-ERR: atom 44 LEU QQD not found in molecular structure %READC-ERR: atom 45 LYS 2HB not found in molecular structure %READC-ERR: atom 45 LYS 3HB not found in molecular structure %READC-ERR: atom 45 LYS QB not found in molecular structure %READC-ERR: atom 45 LYS 2HG not found in molecular structure %READC-ERR: atom 45 LYS 3HG not found in molecular structure %READC-ERR: atom 45 LYS QG not found in molecular structure %READC-ERR: atom 45 LYS 2HD not found in molecular structure %READC-ERR: atom 45 LYS 3HD not found in molecular structure %READC-ERR: atom 45 LYS QD not found in molecular structure %READC-ERR: atom 45 LYS 2HE not found in molecular structure %READC-ERR: atom 45 LYS 3HE not found in molecular structure %READC-ERR: atom 45 LYS QE not found in molecular structure %READC-ERR: atom 45 LYS 1HZ not found in molecular structure %READC-ERR: atom 45 LYS 2HZ not found in molecular structure %READC-ERR: atom 45 LYS 3HZ not found in molecular structure %READC-ERR: atom 45 LYS QZ not found in molecular structure %READC-ERR: atom 46 GLN 2HB not found in molecular structure %READC-ERR: atom 46 GLN 3HB not found in molecular structure %READC-ERR: atom 46 GLN QB not found in molecular structure %READC-ERR: atom 46 GLN 2HG not found in molecular structure %READC-ERR: atom 46 GLN 3HG not found in molecular structure %READC-ERR: atom 46 GLN QG not found in molecular structure %READC-ERR: atom 46 GLN 1HE2 not found in molecular structure %READC-ERR: atom 46 GLN 2HE2 not found in molecular structure %READC-ERR: atom 46 GLN QE2 not found in molecular structure %READC-ERR: atom 47 LEU 2HB not found in molecular structure %READC-ERR: atom 47 LEU 3HB not found in molecular structure %READC-ERR: atom 47 LEU QB not found in molecular structure %READC-ERR: atom 47 LEU QD1 not found in molecular structure %READC-ERR: atom 47 LEU QD2 not found in molecular structure %READC-ERR: atom 47 LEU 1HD1 not found in molecular structure %READC-ERR: atom 47 LEU 2HD1 not found in molecular structure %READC-ERR: atom 47 LEU 3HD1 not found in molecular structure %READC-ERR: atom 47 LEU 1HD2 not found in molecular structure %READC-ERR: atom 47 LEU 2HD2 not found in molecular structure %READC-ERR: atom 47 LEU 3HD2 not found in molecular structure %READC-ERR: atom 47 LEU QQD not found in molecular structure %READC-ERR: atom 48 SER 2HB not found in molecular structure %READC-ERR: atom 48 SER 3HB not found in molecular structure %READC-ERR: atom 48 SER QB not found in molecular structure %READC-ERR: atom 49 VAL QG1 not found in molecular structure %READC-ERR: atom 49 VAL QG2 not found in molecular structure %READC-ERR: atom 49 VAL 1HG1 not found in molecular structure %READC-ERR: atom 49 VAL 2HG1 not found in molecular structure %READC-ERR: atom 49 VAL 3HG1 not found in molecular structure %READC-ERR: atom 49 VAL 1HG2 not found in molecular structure %READC-ERR: atom 49 VAL 2HG2 not found in molecular structure %READC-ERR: atom 49 VAL 3HG2 not found in molecular structure %READC-ERR: atom 49 VAL QQG not found in molecular structure %READC-ERR: atom 50 GLU 2HB not found in molecular structure %READC-ERR: atom 50 GLU 3HB not found in molecular structure %READC-ERR: atom 50 GLU QB not found in molecular structure %READC-ERR: atom 50 GLU 2HG not found in molecular structure %READC-ERR: atom 50 GLU 3HG not found in molecular structure %READC-ERR: atom 50 GLU QG not found in molecular structure %READC-ERR: atom 51 PRO 2HB not found in molecular structure %READC-ERR: atom 51 PRO 3HB not found in molecular structure %READC-ERR: atom 51 PRO QB not found in molecular structure %READC-ERR: atom 51 PRO 2HG not found in molecular structure %READC-ERR: atom 51 PRO 3HG not found in molecular structure %READC-ERR: atom 51 PRO QG not found in molecular structure %READC-ERR: atom 51 PRO 2HD not found in molecular structure %READC-ERR: atom 51 PRO 3HD not found in molecular structure %READC-ERR: atom 51 PRO QD not found in molecular structure %READC-ERR: atom 52 TYR 2HB not found in molecular structure %READC-ERR: atom 52 TYR 3HB not found in molecular structure %READC-ERR: atom 52 TYR QB not found in molecular structure %READC-ERR: atom 52 TYR QD not found in molecular structure %READC-ERR: atom 52 TYR QE not found in molecular structure %READC-ERR: atom 52 TYR QR not found in molecular structure %READC-ERR: atom 53 SER 2HB not found in molecular structure %READC-ERR: atom 53 SER 3HB not found in molecular structure %READC-ERR: atom 53 SER QB not found in molecular structure %READC-ERR: atom 54 GLN 2HB not found in molecular structure %READC-ERR: atom 54 GLN 3HB not found in molecular structure %READC-ERR: atom 54 GLN QB not found in molecular structure %READC-ERR: atom 54 GLN 2HG not found in molecular structure %READC-ERR: atom 54 GLN 3HG not found in molecular structure %READC-ERR: atom 54 GLN QG not found in molecular structure %READC-ERR: atom 54 GLN 1HE2 not found in molecular structure %READC-ERR: atom 54 GLN 2HE2 not found in molecular structure %READC-ERR: atom 54 GLN QE2 not found in molecular structure %READC-ERR: atom 55 GLU 2HB not found in molecular structure %READC-ERR: atom 55 GLU 3HB not found in molecular structure %READC-ERR: atom 55 GLU QB not found in molecular structure %READC-ERR: atom 55 GLU 2HG not found in molecular structure %READC-ERR: atom 55 GLU 3HG not found in molecular structure %READC-ERR: atom 55 GLU QG not found in molecular structure %READC-ERR: atom 56 GLU 2HB not found in molecular structure %READC-ERR: atom 56 GLU 3HB not found in molecular structure %READC-ERR: atom 56 GLU QB not found in molecular structure %READC-ERR: atom 56 GLU 2HG not found in molecular structure %READC-ERR: atom 56 GLU 3HG not found in molecular structure %READC-ERR: atom 56 GLU QG not found in molecular structure %READC-ERR: atom 57 ALA QB not found in molecular structure %READC-ERR: atom 57 ALA 1HB not found in molecular structure %READC-ERR: atom 57 ALA 2HB not found in molecular structure %READC-ERR: atom 57 ALA 3HB not found in molecular structure %READC-ERR: atom 58 GLU 2HB not found in molecular structure %READC-ERR: atom 58 GLU 3HB not found in molecular structure %READC-ERR: atom 58 GLU QB not found in molecular structure %READC-ERR: atom 58 GLU 2HG not found in molecular structure %READC-ERR: atom 58 GLU 3HG not found in molecular structure %READC-ERR: atom 58 GLU QG not found in molecular structure %READC-ERR: atom 59 ARG 2HB not found in molecular structure %READC-ERR: atom 59 ARG 3HB not found in molecular structure %READC-ERR: atom 59 ARG QB not found in molecular structure %READC-ERR: atom 59 ARG 2HG not found in molecular structure %READC-ERR: atom 59 ARG 3HG not found in molecular structure %READC-ERR: atom 59 ARG QG not found in molecular structure %READC-ERR: atom 59 ARG 2HD not found in molecular structure %READC-ERR: atom 59 ARG 3HD not found in molecular structure %READC-ERR: atom 59 ARG QD not found in molecular structure %READC-ERR: atom 59 ARG 1HH1 not found in molecular structure %READC-ERR: atom 59 ARG 2HH1 not found in molecular structure %READC-ERR: atom 59 ARG QH1 not found in molecular structure %READC-ERR: atom 59 ARG 1HH2 not found in molecular structure %READC-ERR: atom 59 ARG 2HH2 not found in molecular structure %READC-ERR: atom 59 ARG QH2 not found in molecular structure %READC-ERR: atom 60 ALA QB not found in molecular structure %READC-ERR: atom 60 ALA 1HB not found in molecular structure %READC-ERR: atom 60 ALA 2HB not found in molecular structure %READC-ERR: atom 60 ALA 3HB not found in molecular structure %READC-ERR: atom 61 ALA QB not found in molecular structure %READC-ERR: atom 61 ALA 1HB not found in molecular structure %READC-ERR: atom 61 ALA 2HB not found in molecular structure %READC-ERR: atom 61 ALA 3HB not found in molecular structure %READC-ERR: atom 62 GLY 1HA not found in molecular structure %READC-ERR: atom 62 GLY 2HA not found in molecular structure %READC-ERR: atom 62 GLY QA not found in molecular structure %READC-ERR: atom 63 MET 2HB not found in molecular structure %READC-ERR: atom 63 MET 3HB not found in molecular structure %READC-ERR: atom 63 MET QB not found in molecular structure %READC-ERR: atom 63 MET 2HG not found in molecular structure %READC-ERR: atom 63 MET 3HG not found in molecular structure %READC-ERR: atom 63 MET QG not found in molecular structure %READC-ERR: atom 63 MET QE not found in molecular structure %READC-ERR: atom 63 MET 1HE not found in molecular structure %READC-ERR: atom 63 MET 2HE not found in molecular structure %READC-ERR: atom 63 MET 3HE 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 SER 2HB not found in molecular structure %READC-ERR: atom 65 SER 3HB not found in molecular structure %READC-ERR: atom 65 SER QB not found in molecular structure %READC-ERR: atom 66 TYR 2HB not found in molecular structure %READC-ERR: atom 66 TYR 3HB not found in molecular structure %READC-ERR: atom 66 TYR QB not found in molecular structure %READC-ERR: atom 66 TYR QD not found in molecular structure %READC-ERR: atom 66 TYR QE not found in molecular structure %READC-ERR: atom 66 TYR QR not found in molecular structure %READC-ERR: atom 67 VAL QG1 not found in molecular structure %READC-ERR: atom 67 VAL QG2 not found in molecular structure %READC-ERR: atom 67 VAL 1HG1 not found in molecular structure %READC-ERR: atom 67 VAL 2HG1 not found in molecular structure %READC-ERR: atom 67 VAL 3HG1 not found in molecular structure %READC-ERR: atom 67 VAL 1HG2 not found in molecular structure %READC-ERR: atom 67 VAL 2HG2 not found in molecular structure %READC-ERR: atom 67 VAL 3HG2 not found in molecular structure %READC-ERR: atom 67 VAL QQG not found in molecular structure %READC-ERR: atom 67 VAL 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 ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1042 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 326 atoms have been selected out of 1042 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 512 atoms have been selected out of 1042 SHOW: sum over selected elements = 512.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 512.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 530 atoms have been selected out of 1042 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 512 atoms have been selected out of 1042 SHOW: sum over selected elements = 512.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 512.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 67 atoms have been selected out of 1042 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 2.952111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.95211 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -0.036556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.365556E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -1.597444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.59744 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 15.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 0.344375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.344375 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -1.111500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.11150 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -4.201000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.20100 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 29.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 2.317600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.31760 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -3.622100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.62210 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -7.333700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.33370 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 43.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 4.788429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.78843 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -4.726571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.72657 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -4.378143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.37814 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 53.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 5.566091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.56609 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -9.077000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.07700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -5.037636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.03764 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 68.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 11.263833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.2638 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -6.228833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.22883 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -2.616833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.61683 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 88.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 8.800400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.80040 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -5.684900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.68490 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 0.883600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.883600 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 100.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 11.793125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7931 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -2.772000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.77200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 1.011375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.01138 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 114.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 10.797700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7977 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -3.000500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.00050 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 5.285600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.28560 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 126.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 11.162545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1625 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -6.837818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.83782 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 5.049455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.04945 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 145.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 15.159750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.1598 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -8.656750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.65675 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 4.353750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.35375 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 159.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 15.016600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.0166 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -9.994800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.99480 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 0.671800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.671800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 166.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 11.976800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9768 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -9.108200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.10820 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 0.665800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.665800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 173.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 10.638400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.6384 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -11.210800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.2108 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 2.442600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.44260 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 180.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 9.048909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.04891 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -12.965000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.9650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -0.354000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.354000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 199.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 13.269200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.2692 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -14.882867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.8829 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -0.582333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.582333 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 11.866357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8664 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -14.985000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 4.945929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.94593 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 241.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 13.403750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.4038 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -19.151500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.1515 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 6.722875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.72288 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 251.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 9.546273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.54627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -19.161636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.1616 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 9.083091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.08309 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 270.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 12.038571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0386 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -22.743000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.7430 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 9.373143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.37314 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 14.901250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.9013 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -20.908625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.9086 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 10.680625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.6806 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 290.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 13.380429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3804 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -17.688714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.6887 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 11.674286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6743 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 300.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 18.337643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.3376 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -16.132786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1328 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 10.436643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.4366 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 324.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 14.917789 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.9178 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -11.471947 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4719 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 8.566579 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.56658 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 345.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 18.504944 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.5049 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -15.411833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.4118 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 5.236222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.23622 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 365.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 21.182091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.1821 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -10.764545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.7645 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 2.087727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.08773 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 18.553000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.5530 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -12.203100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2031 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -1.104500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.10450 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 396.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 17.408556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4086 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -15.837889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.8379 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -2.788111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.78811 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 407.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 21.298455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.2985 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -16.076727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.0767 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.627455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.62745 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 421.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 22.689000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.6890 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -16.156000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 0.541000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.541000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 435.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 18.032182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.0322 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -18.242455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.2425 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 1.548727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.54873 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 454.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 18.363818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.3638 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -20.664727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.6647 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -2.321545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.32155 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 476.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 23.103364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.1034 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -20.951091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.9511 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -0.445273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.445273 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 490.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 20.426733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.4267 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -21.303800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.3038 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 4.812867 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.81287 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 507.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 17.535167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.5352 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -23.082611 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.0826 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 2.364889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.36489 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 24.257857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2579 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -26.378786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.3788 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 1.074286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.07429 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 551.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 22.603333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.6033 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -26.753667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.7537 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 6.007222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.00722 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 562.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 21.412727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.4127 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -31.915636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.9156 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 4.419000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.41900 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 584.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 20.521800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.5218 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -30.231800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.2318 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 9.621700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.62170 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 596.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 16.936067 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.9361 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -26.149667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.1497 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 7.734333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.73433 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 613.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 16.960000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.9600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -29.474091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.4741 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 4.094091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.09409 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 635.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 17.104182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.1042 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -33.589455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.5895 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 8.281818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.28182 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 657.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 14.768214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.7682 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -30.232000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.2320 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 12.667643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.6676 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 681.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 12.450818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.4508 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -28.521182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.5212 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 7.944909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.94491 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 700.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.663091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.6631 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -34.016636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.0166 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 7.592727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.59273 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 722.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.999636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9996 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -33.655182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.6552 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 12.648182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.6482 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 739.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 9.726909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.72691 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -29.071455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.0715 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 12.622273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.6223 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 758.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 7.134778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.13478 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -31.015333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.0153 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 9.083111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.08311 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 769.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 3.233000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.23300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -31.599600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.5996 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 10.738400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.7384 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 0.122182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.122182 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -30.663909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.6639 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 7.407545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.40755 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 800.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 1.000250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.00025 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -33.742000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.7420 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 4.919625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.91963 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 814.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 2.669842 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.66984 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -34.480368 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.4804 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 0.089789 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.897895E-01 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 835.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -1.404556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.40456 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -31.694778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.6948 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -1.278556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.27856 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 846.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -0.825182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.825182 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -33.998455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.9985 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -5.351818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.35182 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 863.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 2.790455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.79045 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -32.962818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.9628 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -5.440273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.44027 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 878.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 1.865273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.86527 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -27.781000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.7810 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -4.228455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.22845 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 893.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -0.440286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.440286 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -29.177857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.1779 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -7.334429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.33443 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 0.182182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.182182 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -26.093273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.0933 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -10.609909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.6099 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 918.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -1.734143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.73414 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -28.696286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.6963 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -13.471286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.4713 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 942.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -4.810714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.81071 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -25.607571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.6076 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -15.671143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.6711 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 952.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -4.792571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.79257 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -26.645143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.6451 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -18.899143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.8991 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 962.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -3.221800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.22180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -25.890000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.8900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -21.882000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.8820 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 969.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -1.416800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.41680 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -25.598800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.5988 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -25.904200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.9042 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 986.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -2.104200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.10420 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -26.537400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.5374 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -28.727000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.7270 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 993.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -2.163444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.16344 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -26.886444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.8864 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -32.440444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.4404 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1004.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -4.052632 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.05263 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -23.599053 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.5991 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -37.568684 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.5687 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1025.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -3.913778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.91378 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -26.463333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.4633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -39.361444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.3614 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> evaluate ($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: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 512 atoms have been selected out of 1042 SELRPN: 1042 atoms have been selected out of 1042 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= 1536 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 512 exclusions and 0 interactions(1-4) %atoms " -10 -LEU -HD11" and " -10 -LEU -HD21" only 0.07 A apart %atoms " -19 -LEU -HB2 " and " -19 -LEU -HD11" only 0.05 A apart %atoms " -31 -LEU -HD11" and " -31 -LEU -HD22" only 0.09 A apart %atoms " -33 -THR -HB " and " -33 -THR -HG23" only 0.09 A apart %atoms " -45 -LYS -HN " and " -45 -LYS -HE2 " only 0.10 A apart %atoms " -49 -VAL -HG11" and " -49 -VAL -HG22" only 0.04 A apart %atoms " -49 -VAL -HG12" and " -49 -VAL -HG13" only 0.02 A apart %atoms " -53 -SER -HN " and " -53 -SER -HB1 " only 0.09 A apart %atoms " -65 -SER -HN " and " -65 -SER -CA " only 0.09 A apart %atoms " -67 -VAL -HN " and " -67 -VAL -OT2 " only 0.06 A apart NBONDS: found 40077 intra-atom interactions NBONDS: found 10 nonbonded violations %atoms " -59 -ARG -HA " and " -59 -ARG -HB1 " only 0.07 A apart NBONDS: found 37406 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 35043 intra-atom interactions NBONDS: found 33267 intra-atom interactions NBONDS: found 32675 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =317524.259 grad(E)=667.238 E(BOND)=66741.380 E(ANGL)=147181.792 | | E(VDW )=103601.087 | ------------------------------------------------------------------------------- NBONDS: found 33043 intra-atom interactions NBONDS: found 33271 intra-atom interactions NBONDS: found 33128 intra-atom interactions NBONDS: found 33006 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =102286.080 grad(E)=355.130 E(BOND)=16546.508 E(ANGL)=36168.452 | | E(VDW )=49571.120 | ------------------------------------------------------------------------------- NBONDS: found 33040 intra-atom interactions NBONDS: found 33077 intra-atom interactions --------------- cycle= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =83271.736 grad(E)=322.843 E(BOND)=13381.856 E(ANGL)=26441.537 | | E(VDW )=43448.343 | ------------------------------------------------------------------------------- NBONDS: found 33097 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =82195.143 grad(E)=317.265 E(BOND)=12936.128 E(ANGL)=25974.770 | | E(VDW )=43284.246 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =82087.338 grad(E)=317.135 E(BOND)=13028.811 E(ANGL)=25929.579 | | E(VDW )=43128.949 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 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)=329023.188 E(kin)=475.307 temperature=311.439 | | Etotal =328547.881 grad(E)=784.378 E(BOND)=13028.811 E(ANGL)=25929.579 | | E(IMPR)=289589.492 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=203416.888 E(kin)=38135.095 temperature=24987.569 | | Etotal =165281.793 grad(E)=459.442 E(BOND)=25683.751 E(ANGL)=64203.604 | | E(IMPR)=75394.438 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.73220 -21.47636 -0.38502 velocity [A/ps] : -0.57566 -0.58670 -0.58310 ang. mom. [amu A/ps] : 51796.03033-160540.20035-186817.28260 kin. ener. [Kcal/mol] : 12.42806 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 1536 NBONDS: found 32833 intra-atom interactions NBONDS: found 32725 intra-atom interactions NBONDS: found 32748 intra-atom interactions NBONDS: found 32809 intra-atom interactions NBONDS: found 32931 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =142864.533 grad(E)=409.049 E(BOND)=28018.064 E(ANGL)=37434.511 | | E(IMPR)=51592.633 E(VDW )=25819.325 | ------------------------------------------------------------------------------- NBONDS: found 32960 intra-atom interactions NBONDS: found 32947 intra-atom interactions NBONDS: found 33018 intra-atom interactions NBONDS: found 32900 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =88738.338 grad(E)=276.602 E(BOND)=12278.722 E(ANGL)=12998.298 | | E(IMPR)=37776.978 E(VDW )=25684.340 | ------------------------------------------------------------------------------- NBONDS: found 32919 intra-atom interactions NBONDS: found 32910 intra-atom interactions NBONDS: found 32922 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =81862.886 grad(E)=268.887 E(BOND)=11598.476 E(ANGL)=12963.210 | | E(IMPR)=31781.382 E(VDW )=25519.818 | ------------------------------------------------------------------------------- NBONDS: found 32905 intra-atom interactions NBONDS: found 32909 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =71296.741 grad(E)=271.439 E(BOND)=11185.815 E(ANGL)=11382.627 | | E(IMPR)=23885.253 E(VDW )=24843.046 | ------------------------------------------------------------------------------- NBONDS: found 32971 intra-atom interactions NBONDS: found 32956 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =63021.390 grad(E)=269.649 E(BOND)=11121.124 E(ANGL)=8707.436 | | E(IMPR)=18998.656 E(VDW )=24194.174 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 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)=63500.944 E(kin)=479.554 temperature=314.222 | | Etotal =63021.390 grad(E)=269.649 E(BOND)=11121.124 E(ANGL)=8707.436 | | E(IMPR)=18998.656 E(VDW )=24194.174 | ------------------------------------------------------------------------------- NBONDS: found 32950 intra-atom interactions NBONDS: found 32955 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=60829.399 E(kin)=1884.311 temperature=1234.673 | | Etotal =58945.087 grad(E)=271.359 E(BOND)=11374.733 E(ANGL)=7512.160 | | E(IMPR)=16018.926 E(VDW )=24039.268 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.74508 -21.48524 -0.35751 velocity [A/ps] : -0.17207 -0.31739 -0.14431 ang. mom. [amu A/ps] : -36866.53701 4927.28287 120986.76823 kin. ener. [Kcal/mol] : 1.84992 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= 1536 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 1682 exclusions and 0 interactions(1-4) NBONDS: found 31790 intra-atom interactions NBONDS: found 32168 intra-atom interactions NBONDS: found 32142 intra-atom interactions NBONDS: found 32160 intra-atom interactions NBONDS: found 32159 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =30568.422 grad(E)=487.986 E(BOND)=494.296 E(ANGL)=3085.020 | | E(IMPR)=26988.154 E(VDW )=0.953 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =13858.667 grad(E)=72.050 E(BOND)=802.453 E(ANGL)=3968.266 | | E(IMPR)=9086.971 E(VDW )=0.978 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =15889.830 grad(E)=292.989 E(BOND)=802.444 E(ANGL)=3968.247 | | E(IMPR)=11118.161 E(VDW )=0.978 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 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)=14328.248 E(kin)=469.612 temperature=307.708 | | Etotal =13858.636 grad(E)=72.050 E(BOND)=802.444 E(ANGL)=3968.247 | | E(IMPR)=9086.967 E(VDW )=0.978 | ------------------------------------------------------------------------------- NBONDS: found 32166 intra-atom interactions NBONDS: found 32190 intra-atom interactions NBONDS: found 32185 intra-atom interactions NBONDS: found 32161 intra-atom interactions NBONDS: found 32194 intra-atom interactions NBONDS: found 32195 intra-atom interactions NBONDS: found 32195 intra-atom interactions NBONDS: found 32170 intra-atom interactions NBONDS: found 32161 intra-atom interactions NBONDS: found 32201 intra-atom interactions NBONDS: found 32215 intra-atom interactions NBONDS: found 32202 intra-atom interactions NBONDS: found 32180 intra-atom interactions NBONDS: found 32177 intra-atom interactions NBONDS: found 32176 intra-atom interactions NBONDS: found 32169 intra-atom interactions NBONDS: found 32166 intra-atom interactions NBONDS: found 32183 intra-atom interactions NBONDS: found 32157 intra-atom interactions NBONDS: found 32159 intra-atom interactions NBONDS: found 32174 intra-atom interactions NBONDS: found 32166 intra-atom interactions NBONDS: found 32171 intra-atom interactions NBONDS: found 32143 intra-atom interactions NBONDS: found 32135 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32143 intra-atom interactions NBONDS: found 32146 intra-atom interactions NBONDS: found 32166 intra-atom interactions NBONDS: found 32186 intra-atom interactions NBONDS: found 32168 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32178 intra-atom interactions NBONDS: found 32202 intra-atom interactions NBONDS: found 32199 intra-atom interactions NBONDS: found 32191 intra-atom interactions NBONDS: found 32168 intra-atom interactions NBONDS: found 32157 intra-atom interactions NBONDS: found 32153 intra-atom interactions NBONDS: found 32142 intra-atom interactions NBONDS: found 32131 intra-atom interactions NBONDS: found 32128 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=9729.133 E(kin)=1229.254 temperature=805.454 | | Etotal =8499.879 grad(E)=162.771 E(BOND)=3464.829 E(ANGL)=1796.897 | | E(IMPR)=3237.274 E(VDW )=0.879 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.74043 -21.48513 -0.35343 velocity [A/ps] : -0.09691 -0.23428 0.02675 ang. mom. [amu A/ps] : -25783.39853 38135.95185 -62322.31760 kin. ener. [Kcal/mol] : 0.79534 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= 1536 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 1682 exclusions and 0 interactions(1-4) NBONDS: found 32128 intra-atom interactions NBONDS: found 32143 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =4180.457 grad(E)=82.301 E(BOND)=87.060 E(ANGL)=1856.562 | | E(DIHE)=37.679 E(IMPR)=2147.788 E(VDW )=51.368 | ------------------------------------------------------------------------------- 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: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=4623.682 E(kin)=443.225 temperature=290.418 | | Etotal =4180.457 grad(E)=82.301 E(BOND)=87.060 E(ANGL)=1856.562 | | E(DIHE)=37.679 E(IMPR)=2147.788 E(VDW )=51.368 | ------------------------------------------------------------------------------- NBONDS: found 32162 intra-atom interactions NBONDS: found 32152 intra-atom interactions NBONDS: found 32163 intra-atom interactions NBONDS: found 32148 intra-atom interactions NBONDS: found 32155 intra-atom interactions NBONDS: found 32148 intra-atom interactions NBONDS: found 32138 intra-atom interactions NBONDS: found 32136 intra-atom interactions NBONDS: found 32109 intra-atom interactions NBONDS: found 32158 intra-atom interactions NBONDS: found 32208 intra-atom interactions NBONDS: found 32187 intra-atom interactions NBONDS: found 32173 intra-atom interactions NBONDS: found 32133 intra-atom interactions NBONDS: found 32153 intra-atom interactions NBONDS: found 32207 intra-atom interactions NBONDS: found 32250 intra-atom interactions NBONDS: found 32254 intra-atom interactions NBONDS: found 32238 intra-atom interactions NBONDS: found 32203 intra-atom interactions NBONDS: found 32155 intra-atom interactions NBONDS: found 32129 intra-atom interactions NBONDS: found 32110 intra-atom interactions NBONDS: found 32105 intra-atom interactions NBONDS: found 32110 intra-atom interactions NBONDS: found 32104 intra-atom interactions NBONDS: found 32116 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32143 intra-atom interactions NBONDS: found 32157 intra-atom interactions NBONDS: found 32169 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32150 intra-atom interactions NBONDS: found 32120 intra-atom interactions NBONDS: found 32102 intra-atom interactions NBONDS: found 32118 intra-atom interactions NBONDS: found 32129 intra-atom interactions NBONDS: found 32132 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32116 intra-atom interactions NBONDS: found 32117 intra-atom interactions NBONDS: found 32169 intra-atom interactions NBONDS: found 32197 intra-atom interactions NBONDS: found 32210 intra-atom interactions NBONDS: found 32197 intra-atom interactions NBONDS: found 32170 intra-atom interactions NBONDS: found 32130 intra-atom interactions NBONDS: found 32109 intra-atom interactions NBONDS: found 32104 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32153 intra-atom interactions NBONDS: found 32144 intra-atom interactions NBONDS: found 32132 intra-atom interactions NBONDS: found 32147 intra-atom interactions NBONDS: found 32155 intra-atom interactions NBONDS: found 32164 intra-atom interactions NBONDS: found 32159 intra-atom interactions NBONDS: found 32152 intra-atom interactions NBONDS: found 32155 intra-atom interactions NBONDS: found 32140 intra-atom interactions NBONDS: found 32133 intra-atom interactions NBONDS: found 32156 intra-atom interactions NBONDS: found 32194 intra-atom interactions NBONDS: found 32200 intra-atom interactions NBONDS: found 32191 intra-atom interactions NBONDS: found 32181 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32140 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32158 intra-atom interactions NBONDS: found 32158 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32204 intra-atom interactions NBONDS: found 32198 intra-atom interactions NBONDS: found 32193 intra-atom interactions NBONDS: found 32178 intra-atom interactions NBONDS: found 32133 intra-atom interactions NBONDS: found 32122 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32143 intra-atom interactions NBONDS: found 32156 intra-atom interactions NBONDS: found 32154 intra-atom interactions NBONDS: found 32168 intra-atom interactions NBONDS: found 32144 intra-atom interactions NBONDS: found 32127 intra-atom interactions NBONDS: found 32112 intra-atom interactions NBONDS: found 32139 intra-atom interactions NBONDS: found 32169 intra-atom interactions NBONDS: found 32208 intra-atom interactions NBONDS: found 32222 intra-atom interactions NBONDS: found 32221 intra-atom interactions NBONDS: found 32222 intra-atom interactions NBONDS: found 32213 intra-atom interactions NBONDS: found 32209 intra-atom interactions NBONDS: found 32198 intra-atom interactions NBONDS: found 32182 intra-atom interactions NBONDS: found 32165 intra-atom interactions NBONDS: found 32129 intra-atom interactions NBONDS: found 32105 intra-atom interactions NBONDS: found 32115 intra-atom interactions NBONDS: found 32129 intra-atom interactions NBONDS: found 32147 intra-atom interactions NBONDS: found 32152 intra-atom interactions NBONDS: found 32158 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32177 intra-atom interactions NBONDS: found 32180 intra-atom interactions NBONDS: found 32167 intra-atom interactions NBONDS: found 32164 intra-atom interactions NBONDS: found 32173 intra-atom interactions NBONDS: found 32182 intra-atom interactions NBONDS: found 32191 intra-atom interactions NBONDS: found 32201 intra-atom interactions NBONDS: found 32194 intra-atom interactions NBONDS: found 32169 intra-atom interactions NBONDS: found 32139 intra-atom interactions NBONDS: found 32118 intra-atom interactions NBONDS: found 32104 intra-atom interactions NBONDS: found 32109 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32152 intra-atom interactions NBONDS: found 32160 intra-atom interactions NBONDS: found 32163 intra-atom interactions NBONDS: found 32163 intra-atom interactions NBONDS: found 32154 intra-atom interactions NBONDS: found 32156 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32110 intra-atom interactions NBONDS: found 32096 intra-atom interactions NBONDS: found 32116 intra-atom interactions NBONDS: found 32132 intra-atom interactions NBONDS: found 32146 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32182 intra-atom interactions NBONDS: found 32183 intra-atom interactions NBONDS: found 32186 intra-atom interactions NBONDS: found 32164 intra-atom interactions NBONDS: found 32162 intra-atom interactions NBONDS: found 32147 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32116 intra-atom interactions NBONDS: found 32101 intra-atom interactions NBONDS: found 32108 intra-atom interactions NBONDS: found 32142 intra-atom interactions NBONDS: found 32153 intra-atom interactions NBONDS: found 32162 intra-atom interactions NBONDS: found 32160 intra-atom interactions NBONDS: found 32162 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32144 intra-atom interactions NBONDS: found 32140 intra-atom interactions NBONDS: found 32130 intra-atom interactions NBONDS: found 32120 intra-atom interactions NBONDS: found 32109 intra-atom interactions NBONDS: found 32103 intra-atom interactions NBONDS: found 32111 intra-atom interactions NBONDS: found 32105 intra-atom interactions NBONDS: found 32104 intra-atom interactions NBONDS: found 32112 intra-atom interactions NBONDS: found 32124 intra-atom interactions NBONDS: found 32113 intra-atom interactions NBONDS: found 32112 intra-atom interactions NBONDS: found 32107 intra-atom interactions NBONDS: found 32121 intra-atom interactions NBONDS: found 32139 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32188 intra-atom interactions NBONDS: found 32186 intra-atom interactions NBONDS: found 32168 intra-atom interactions NBONDS: found 32159 intra-atom interactions NBONDS: found 32162 intra-atom interactions NBONDS: found 32184 intra-atom interactions NBONDS: found 32199 intra-atom interactions NBONDS: found 32201 intra-atom interactions NBONDS: found 32165 intra-atom interactions NBONDS: found 32137 intra-atom interactions NBONDS: found 32145 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32165 intra-atom interactions NBONDS: found 32179 intra-atom interactions NBONDS: found 32184 intra-atom interactions NBONDS: found 32178 intra-atom interactions NBONDS: found 32169 intra-atom interactions NBONDS: found 32157 intra-atom interactions NBONDS: found 32145 intra-atom interactions NBONDS: found 32130 intra-atom interactions NBONDS: found 32131 intra-atom interactions NBONDS: found 32145 intra-atom interactions NBONDS: found 32157 intra-atom interactions NBONDS: found 32166 intra-atom interactions NBONDS: found 32175 intra-atom interactions NBONDS: found 32176 intra-atom interactions NBONDS: found 32174 intra-atom interactions NBONDS: found 32170 intra-atom interactions NBONDS: found 32164 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32127 intra-atom interactions NBONDS: found 32146 intra-atom interactions NBONDS: found 32154 intra-atom interactions NBONDS: found 32156 intra-atom interactions NBONDS: found 32155 intra-atom interactions NBONDS: found 32150 intra-atom interactions NBONDS: found 32135 intra-atom interactions NBONDS: found 32121 intra-atom interactions NBONDS: found 32116 intra-atom interactions NBONDS: found 32105 intra-atom interactions NBONDS: found 32096 intra-atom interactions NBONDS: found 32114 intra-atom interactions NBONDS: found 32125 intra-atom interactions NBONDS: found 32149 intra-atom interactions NBONDS: found 32160 intra-atom interactions NBONDS: found 32166 intra-atom interactions NBONDS: found 32159 intra-atom interactions NBONDS: found 32164 intra-atom interactions NBONDS: found 32167 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32186 intra-atom interactions NBONDS: found 32188 intra-atom interactions NBONDS: found 32182 intra-atom interactions NBONDS: found 32181 intra-atom interactions NBONDS: found 32157 intra-atom interactions NBONDS: found 32158 intra-atom interactions NBONDS: found 32155 intra-atom interactions NBONDS: found 32147 intra-atom interactions NBONDS: found 32150 intra-atom interactions NBONDS: found 32154 intra-atom interactions NBONDS: found 32155 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32156 intra-atom interactions NBONDS: found 32174 intra-atom interactions NBONDS: found 32177 intra-atom interactions NBONDS: found 32166 intra-atom interactions NBONDS: found 32169 intra-atom interactions NBONDS: found 32148 intra-atom interactions NBONDS: found 32113 intra-atom interactions NBONDS: found 32117 intra-atom interactions NBONDS: found 32139 intra-atom interactions NBONDS: found 32146 intra-atom interactions NBONDS: found 32147 intra-atom interactions NBONDS: found 32155 intra-atom interactions NBONDS: found 32146 intra-atom interactions NBONDS: found 32141 intra-atom interactions NBONDS: found 32140 intra-atom interactions NBONDS: found 32138 intra-atom interactions NBONDS: found 32145 intra-atom interactions NBONDS: found 32137 intra-atom interactions NBONDS: found 32135 intra-atom interactions NBONDS: found 32140 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32114 intra-atom interactions NBONDS: found 32101 intra-atom interactions NBONDS: found 32084 intra-atom interactions NBONDS: found 32095 intra-atom interactions NBONDS: found 32096 intra-atom interactions NBONDS: found 32095 intra-atom interactions NBONDS: found 32102 intra-atom interactions NBONDS: found 32108 intra-atom interactions NBONDS: found 32119 intra-atom interactions NBONDS: found 32133 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32214 intra-atom interactions NBONDS: found 32221 intra-atom interactions NBONDS: found 32205 intra-atom interactions NBONDS: found 32170 intra-atom interactions NBONDS: found 32139 intra-atom interactions NBONDS: found 32125 intra-atom interactions NBONDS: found 32088 intra-atom interactions NBONDS: found 32087 intra-atom interactions NBONDS: found 32092 intra-atom interactions NBONDS: found 32091 intra-atom interactions NBONDS: found 32074 intra-atom interactions NBONDS: found 32048 intra-atom interactions NBONDS: found 32072 intra-atom interactions NBONDS: found 32113 intra-atom interactions NBONDS: found 32133 intra-atom interactions NBONDS: found 32135 intra-atom interactions NBONDS: found 32124 intra-atom interactions NBONDS: found 32124 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32154 intra-atom interactions NBONDS: found 32153 intra-atom interactions NBONDS: found 32148 intra-atom interactions NBONDS: found 32133 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32147 intra-atom interactions NBONDS: found 32153 intra-atom interactions NBONDS: found 32148 intra-atom interactions NBONDS: found 32123 intra-atom interactions NBONDS: found 32112 intra-atom interactions NBONDS: found 32105 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32141 intra-atom interactions NBONDS: found 32158 intra-atom interactions NBONDS: found 32179 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32150 intra-atom interactions NBONDS: found 32145 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32139 intra-atom interactions NBONDS: found 32132 intra-atom interactions NBONDS: found 32114 intra-atom interactions NBONDS: found 32100 intra-atom interactions NBONDS: found 32094 intra-atom interactions NBONDS: found 32106 intra-atom interactions NBONDS: found 32124 intra-atom interactions NBONDS: found 32155 intra-atom interactions NBONDS: found 32169 intra-atom interactions NBONDS: found 32181 intra-atom interactions NBONDS: found 32164 intra-atom interactions NBONDS: found 32160 intra-atom interactions NBONDS: found 32152 intra-atom interactions NBONDS: found 32158 intra-atom interactions NBONDS: found 32140 intra-atom interactions NBONDS: found 32138 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32135 intra-atom interactions NBONDS: found 32157 intra-atom interactions NBONDS: found 32174 intra-atom interactions NBONDS: found 32205 intra-atom interactions NBONDS: found 32219 intra-atom interactions NBONDS: found 32219 intra-atom interactions NBONDS: found 32207 intra-atom interactions NBONDS: found 32173 intra-atom interactions NBONDS: found 32132 intra-atom interactions NBONDS: found 32118 intra-atom interactions NBONDS: found 32140 intra-atom interactions NBONDS: found 32165 intra-atom interactions NBONDS: found 32181 intra-atom interactions NBONDS: found 32187 intra-atom interactions NBONDS: found 32179 intra-atom interactions NBONDS: found 32164 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32163 intra-atom interactions NBONDS: found 32172 intra-atom interactions NBONDS: found 32175 intra-atom interactions NBONDS: found 32170 intra-atom interactions NBONDS: found 32157 intra-atom interactions NBONDS: found 32126 intra-atom interactions NBONDS: found 32113 intra-atom interactions NBONDS: found 32104 intra-atom interactions NBONDS: found 32095 intra-atom interactions NBONDS: found 32106 intra-atom interactions NBONDS: found 32133 intra-atom interactions NBONDS: found 32143 intra-atom interactions NBONDS: found 32150 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32135 intra-atom interactions NBONDS: found 32149 intra-atom interactions NBONDS: found 32155 intra-atom interactions NBONDS: found 32162 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32148 intra-atom interactions NBONDS: found 32127 intra-atom interactions NBONDS: found 32117 intra-atom interactions NBONDS: found 32107 intra-atom interactions NBONDS: found 32096 intra-atom interactions NBONDS: found 32113 intra-atom interactions NBONDS: found 32130 intra-atom interactions NBONDS: found 32144 intra-atom interactions NBONDS: found 32138 intra-atom interactions NBONDS: found 32129 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=46081.293 E(kin)=21222.867 temperature=13906.032 | | Etotal =24858.426 grad(E)=364.921 E(BOND)=16079.495 E(ANGL)=2445.868 | | E(DIHE)=2.886 E(IMPR)=6258.715 E(VDW )=71.463 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.07816 -21.70707 -2.53051 velocity [A/ps] : 5.52903 -6.70165 -2.84020 ang. mom. [amu A/ps] : 41276.75505 5338.57328 -19097.73336 kin. ener. [Kcal/mol] : 54.52234 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= 1536 NBONDS: found 32130 intra-atom interactions NBONDS: found 32136 intra-atom interactions NBONDS: found 32147 intra-atom interactions NBONDS: found 32170 intra-atom interactions NBONDS: found 32223 intra-atom interactions NBONDS: found 32177 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =3918.989 grad(E)=84.272 E(BOND)=181.824 E(ANGL)=3260.382 | | E(DIHE)=2.863 E(IMPR)=411.241 E(VDW )=62.680 | ------------------------------------------------------------------------------- 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. ( 17 NE | 17 HE ) 1.122 0.980 0.142 20.155 1000.000 ( 23 NE | 23 HE ) 1.247 0.980 0.267 71.039 1000.000 ( 36 NE | 36 HE ) 1.173 0.980 0.193 37.240 1000.000 ( 43 NE | 43 HE ) 1.067 0.980 0.087 7.654 1000.000 ( 59 NE | 59 HE ) 1.192 0.980 0.212 44.916 1000.000 Number of violations greater 0.020: 5 RMS deviation= 0.019 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CD | 17 NE | 17 HE ) 69.053 118.099 -49.046 366.379 500.000 ( 17 HE | 17 NE | 17 CZ ) 166.708 119.249 47.459 343.060 500.000 ( 23 CD | 23 NE | 23 HE ) 70.239 118.099 -47.860 348.877 500.000 ( 23 HE | 23 NE | 23 CZ ) 159.513 119.249 40.264 246.922 500.000 ( 36 CD | 36 NE | 36 HE ) 64.075 118.099 -54.024 444.528 500.000 ( 36 HE | 36 NE | 36 CZ ) 171.184 119.249 51.936 410.823 500.000 ( 43 CD | 43 NE | 43 HE ) 62.149 118.099 -55.950 476.784 500.000 ( 43 HE | 43 NE | 43 CZ ) 162.639 119.249 43.390 286.754 500.000 ( 59 CD | 59 NE | 59 HE ) 85.853 118.099 -32.245 158.366 500.000 ( 59 HE | 59 NE | 59 CZ ) 147.997 119.249 28.748 125.878 500.000 Number of violations greater 5.000: 10 RMS deviation= 4.277 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1042 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1042 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1042 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: 530 atoms have been selected out of 1042 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 512 atoms have been selected out of 1042 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: 512 atoms have been selected out of 1042 SHOW: sum over selected elements = 512.000000 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_4_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 671720 current use = 0 bytes HEAP: maximum overhead = 752 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 671720 bytes Maximum dynamic memory overhead: 752 bytes Program started at: 21:05:00 on 8-Mar-05 Program stopped at: 21:05:10 on 8-Mar-05 CPU time used: 9.8200 seconds ============================================================