============================================================ | | | 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: 21:05:19 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_6.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_6_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/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 6 COOR>ATOM 6046 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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 2.799000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.79900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -0.692667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.692667 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -1.790667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.79067 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -0.200875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.200875 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -0.503875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.503875 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -4.026375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.02638 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 1.226100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.22610 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -2.744600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.74460 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -7.796900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.79690 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 4.329000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.32900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -2.039286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.03929 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -5.736286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.73629 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 3.589818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.58982 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 2.331909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.33191 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -6.507182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.50718 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 8.015444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.01544 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 3.409889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.40989 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -1.936000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.93600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 10.003700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.0037 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 1.215000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.21500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -5.606400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.60640 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 12.909125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.9091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 1.243750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.24375 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -2.670875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.67088 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 15.294800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.2948 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 1.017500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.01750 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -6.329500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.32950 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 14.057091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0571 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 4.718000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.71800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -7.735273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.73527 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 13.938000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9380 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 8.243625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.24363 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -5.505375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.50538 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 10.202400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2024 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 8.603000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.60300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -4.436000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.43600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 9.652600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.65260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 5.977200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.97720 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -6.086600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.08660 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 10.255000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2550 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 7.168000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.16800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -8.957000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.95700 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 6.672727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.67273 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 7.149455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.14945 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -10.164000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.1640 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 7.547133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.54713 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 11.414067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.4141 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -8.233267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.23327 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 12.537929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5379 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 10.579429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.5794 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -12.354214 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.3542 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 13.159750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1598 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 13.898625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.8986 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -13.975500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.9755 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 12.968727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.9687 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 12.094545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.0945 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -17.747273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.7473 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 14.038857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0389 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 15.309857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.3099 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -18.860000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.8600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 16.406375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4064 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 16.228250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.2283 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -16.217500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.2175 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 17.804143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.8041 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 12.888143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.8881 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -15.661571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.6616 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 19.377000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.3770 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 15.052286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.0523 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -12.852857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.8529 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 17.352895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3529 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 9.728421 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.72842 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -8.948105 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.94811 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 14.396111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3961 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 15.412556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.4126 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -8.131000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.13100 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 13.593273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5933 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 14.355545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.3555 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -2.145545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.14555 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 9.379800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.37980 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 13.583700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.5837 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -3.485700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.48570 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 6.588333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.58833 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 15.442889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.4429 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -5.858444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.85844 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 6.970455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.97045 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 18.227000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.2270 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -2.999818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.99982 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 11.140600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1406 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 19.322200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.3222 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -4.028500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.02850 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.076818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.0768 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 17.242909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.2429 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -8.682091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.68209 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 5.784273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.78427 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 19.785545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.7855 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -8.759182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.75918 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 9.035091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.03509 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 23.004818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.0048 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -6.824000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.82400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 12.783200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.7832 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 20.870800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.8708 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -10.752000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.7520 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 9.034389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.03439 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 20.193278 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.1933 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -12.545389 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.5454 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 8.857071 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.85707 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 27.283786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 27.2838 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -10.072357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.0724 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 12.853778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8538 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 26.158667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 26.1587 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -14.175222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.1752 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.702091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7021 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 28.913091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.9131 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -17.777364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.7774 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 14.098600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0986 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 26.050400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 26.0504 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -19.310500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.3105 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 12.595533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5955 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 21.066400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.0664 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -17.434267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.4343 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 8.055455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.05545 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 23.312545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.3125 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -17.964364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.9644 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.803818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.8038 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 25.703091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.7031 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -22.914182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.9142 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 14.728143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.7281 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 21.961857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.9619 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -23.283286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.2833 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 9.565818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.56582 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 19.174182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.1742 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -21.744364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.7444 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 6.965636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.96564 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 22.529091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.5291 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -25.635545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.6355 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 11.464545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4645 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 21.637636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.6376 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -27.755091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.7551 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.956909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9569 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 16.668455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.6685 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -26.374909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.3749 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 6.547556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.54756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 17.364778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.3648 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -28.029778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.0298 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 6.048800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.04880 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 13.256500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.2565 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -27.795100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.7951 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.185182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.1852 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 11.417818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.4178 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -28.000182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.0002 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 9.723750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.72375 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 8.200500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.20050 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -29.946375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.9464 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 9.155421 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.15542 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 6.310105 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.31011 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -24.852474 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.8525 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 11.172667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1727 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 1.620556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.62056 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -26.460667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.4607 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.683091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.6831 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -2.812636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.81264 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -24.959727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.9597 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 11.199091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1991 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 0.775727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.775727 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -21.098000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.0980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 5.958818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.95882 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 1.526545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.52655 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -21.484091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.4841 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 4.781000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.78100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -1.060429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.06043 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -23.302000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.3020 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 6.626636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.62664 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -4.922636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.92264 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -21.329727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.3297 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 1.873929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.87393 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -5.193143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.19314 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -21.949143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.9491 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 2.598571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.59857 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -9.282429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.28243 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -18.926571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.9266 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -0.556857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.556857 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -10.391571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.3916 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -19.790714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.7907 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -3.369800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.36980 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -10.933600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.9336 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -17.732800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.7328 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -6.643000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.64300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -12.970000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.9700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -16.233300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.2333 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -8.574400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.57440 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -15.367600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.3676 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -16.560800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.5608 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -10.682000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.6820 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -17.666889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.6669 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -14.918889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.9189 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -15.927421 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.9274 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -19.106211 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.1062 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -18.013000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0130 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -18.163111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.1631 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -18.119778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.1198 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -14.923000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.9230 (real) CNSsolve> CNSsolve> do (x=$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 " -67 -VAL -HN " and " -67 -VAL -OT2 " only 0.06 A apart NBONDS: found 40087 intra-atom interactions NBONDS: found 9 nonbonded violations %atoms " -32 -LYS -CG " and " -32 -LYS -HE1 " only 0.09 A apart %atoms " -61 -ALA -CA " and " -61 -ALA -HB1 " only 0.08 A apart NBONDS: found 37330 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 34983 intra-atom interactions NBONDS: found 33285 intra-atom interactions NBONDS: found 32659 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =297405.666 grad(E)=647.742 E(BOND)=63048.519 E(ANGL)=140433.508 | | E(VDW )=93923.639 | ------------------------------------------------------------------------------- NBONDS: found 32976 intra-atom interactions NBONDS: found 33135 intra-atom interactions NBONDS: found 33016 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =93814.770 grad(E)=340.021 E(BOND)=16490.445 E(ANGL)=32196.620 | | E(VDW )=45127.705 | ------------------------------------------------------------------------------- NBONDS: found 33048 intra-atom interactions NBONDS: found 33051 intra-atom interactions NBONDS: found 33009 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =78060.785 grad(E)=312.110 E(BOND)=12642.387 E(ANGL)=23435.977 | | E(VDW )=41982.422 | ------------------------------------------------------------------------------- NBONDS: found 33021 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =77089.305 grad(E)=307.042 E(BOND)=12311.137 E(ANGL)=22956.016 | | E(VDW )=41822.152 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0003 ----------------------- | Etotal =76979.962 grad(E)=307.100 E(BOND)=12361.694 E(ANGL)=22922.316 | | E(VDW )=41695.952 | ------------------------------------------------------------------------------- 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)=357950.054 E(kin)=475.307 temperature=311.439 | | Etotal =357474.747 grad(E)=792.345 E(BOND)=12361.694 E(ANGL)=22922.316 | | E(IMPR)=322190.737 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=235240.642 E(kin)=35616.745 temperature=23337.450 | | Etotal =199623.897 grad(E)=448.350 E(BOND)=21637.736 E(ANGL)=79318.920 | | E(IMPR)=98667.241 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.98900 10.32254 -14.78420 velocity [A/ps] : -0.65116 -0.28337 -0.39628 ang. mom. [amu A/ps] : 97549.23699 -87442.55748 -61958.36828 kin. ener. [Kcal/mol] : 8.09301 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 1536 NBONDS: found 32606 intra-atom interactions NBONDS: found 32661 intra-atom interactions NBONDS: found 32715 intra-atom interactions NBONDS: found 32627 intra-atom interactions NBONDS: found 32669 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =175253.595 grad(E)=419.311 E(BOND)=29391.464 E(ANGL)=47609.650 | | E(IMPR)=73857.575 E(VDW )=24394.906 | ------------------------------------------------------------------------------- NBONDS: found 32878 intra-atom interactions NBONDS: found 32917 intra-atom interactions NBONDS: found 32896 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0003 ----------------------- | Etotal =109579.277 grad(E)=271.072 E(BOND)=11683.936 E(ANGL)=18399.933 | | E(IMPR)=52453.324 E(VDW )=27042.084 | ------------------------------------------------------------------------------- NBONDS: found 32898 intra-atom interactions NBONDS: found 32908 intra-atom interactions NBONDS: found 32871 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =92472.270 grad(E)=278.115 E(BOND)=11782.364 E(ANGL)=17048.789 | | E(IMPR)=37457.107 E(VDW )=26184.010 | ------------------------------------------------------------------------------- NBONDS: found 32874 intra-atom interactions NBONDS: found 32901 intra-atom interactions NBONDS: found 32812 intra-atom interactions NBONDS: found 32906 intra-atom interactions NBONDS: found 32903 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =81624.343 grad(E)=296.798 E(BOND)=13004.654 E(ANGL)=14301.985 | | E(IMPR)=29372.659 E(VDW )=24945.044 | ------------------------------------------------------------------------------- NBONDS: found 32872 intra-atom interactions NBONDS: found 32924 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0004 ----------------------- | Etotal =67919.698 grad(E)=271.094 E(BOND)=11663.902 E(ANGL)=9070.433 | | E(IMPR)=23394.771 E(VDW )=23790.593 | ------------------------------------------------------------------------------- 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)=68399.252 E(kin)=479.554 temperature=314.222 | | Etotal =67919.698 grad(E)=271.094 E(BOND)=11663.902 E(ANGL)=9070.433 | | E(IMPR)=23394.771 E(VDW )=23790.593 | ------------------------------------------------------------------------------- NBONDS: found 32896 intra-atom interactions NBONDS: found 32920 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=66941.034 E(kin)=691.108 temperature=452.841 | | Etotal =66249.926 grad(E)=271.117 E(BOND)=11367.073 E(ANGL)=7768.725 | | E(IMPR)=23493.490 E(VDW )=23620.638 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.98064 10.31210 -14.77313 velocity [A/ps] : -0.12473 0.16096 -0.02580 ang. mom. [amu A/ps] : -17544.71282 -15326.17458 917.64268 kin. ener. [Kcal/mol] : 0.51556 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 31759 intra-atom interactions NBONDS: found 32035 intra-atom interactions NBONDS: found 32090 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =26578.193 grad(E)=96.927 E(BOND)=1132.522 E(ANGL)=8572.757 | | E(IMPR)=16868.418 E(VDW )=4.496 | ------------------------------------------------------------------------------- NBONDS: found 32056 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =24803.940 grad(E)=72.905 E(BOND)=992.697 E(ANGL)=7174.606 | | E(IMPR)=16635.949 E(VDW )=0.687 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =26753.927 grad(E)=259.126 E(BOND)=992.696 E(ANGL)=7174.560 | | E(IMPR)=18585.983 E(VDW )=0.687 | ------------------------------------------------------------------------------- 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)=25273.497 E(kin)=469.612 temperature=307.708 | | Etotal =24803.884 grad(E)=72.904 E(BOND)=992.696 E(ANGL)=7174.560 | | E(IMPR)=16635.941 E(VDW )=0.687 | ------------------------------------------------------------------------------- NBONDS: found 32063 intra-atom interactions NBONDS: found 32082 intra-atom interactions NBONDS: found 32118 intra-atom interactions NBONDS: found 32099 intra-atom interactions NBONDS: found 32079 intra-atom interactions NBONDS: found 32114 intra-atom interactions NBONDS: found 32176 intra-atom interactions NBONDS: found 32142 intra-atom interactions NBONDS: found 32119 intra-atom interactions NBONDS: found 32106 intra-atom interactions NBONDS: found 32120 intra-atom interactions NBONDS: found 32130 intra-atom interactions NBONDS: found 32136 intra-atom interactions NBONDS: found 32119 intra-atom interactions NBONDS: found 32108 intra-atom interactions NBONDS: found 32119 intra-atom interactions NBONDS: found 32118 intra-atom interactions NBONDS: found 32100 intra-atom interactions NBONDS: found 32114 intra-atom interactions NBONDS: found 32116 intra-atom interactions NBONDS: found 32102 intra-atom interactions NBONDS: found 32121 intra-atom interactions NBONDS: found 32130 intra-atom interactions NBONDS: found 32139 intra-atom interactions NBONDS: found 32127 intra-atom interactions NBONDS: found 32136 intra-atom interactions NBONDS: found 32111 intra-atom interactions NBONDS: found 32113 intra-atom interactions NBONDS: found 32093 intra-atom interactions NBONDS: found 32086 intra-atom interactions NBONDS: found 32090 intra-atom interactions NBONDS: found 32088 intra-atom interactions NBONDS: found 32080 intra-atom interactions NBONDS: found 32075 intra-atom interactions NBONDS: found 32079 intra-atom interactions NBONDS: found 32080 intra-atom interactions NBONDS: found 32096 intra-atom interactions NBONDS: found 32124 intra-atom interactions NBONDS: found 32108 intra-atom interactions NBONDS: found 32110 intra-atom interactions NBONDS: found 32106 intra-atom interactions NBONDS: found 32103 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=10222.236 E(kin)=2987.004 temperature=1957.199 | | Etotal =7235.233 grad(E)=148.862 E(BOND)=1312.603 E(ANGL)=1933.637 | | E(IMPR)=3988.135 E(VDW )=0.858 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.98286 10.30952 -14.78116 velocity [A/ps] : -0.56265 0.46518 -0.22792 ang. mom. [amu A/ps] : 12715.77870 53468.50256 32970.42265 kin. ener. [Kcal/mol] : 7.15770 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 32101 intra-atom interactions NBONDS: found 32114 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =4113.451 grad(E)=84.405 E(BOND)=96.308 E(ANGL)=1740.215 | | E(DIHE)=39.104 E(IMPR)=2190.004 E(VDW )=47.820 | ------------------------------------------------------------------------------- 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)=4556.676 E(kin)=443.225 temperature=290.418 | | Etotal =4113.451 grad(E)=84.405 E(BOND)=96.308 E(ANGL)=1740.215 | | E(DIHE)=39.104 E(IMPR)=2190.004 E(VDW )=47.820 | ------------------------------------------------------------------------------- NBONDS: found 32125 intra-atom interactions NBONDS: found 32106 intra-atom interactions NBONDS: found 32131 intra-atom interactions NBONDS: found 32130 intra-atom interactions NBONDS: found 32145 intra-atom interactions NBONDS: found 32148 intra-atom interactions NBONDS: found 32153 intra-atom interactions NBONDS: found 32123 intra-atom interactions NBONDS: found 32085 intra-atom interactions NBONDS: found 32064 intra-atom interactions NBONDS: found 32038 intra-atom interactions NBONDS: found 32013 intra-atom interactions NBONDS: found 32004 intra-atom interactions NBONDS: found 32022 intra-atom interactions NBONDS: found 32047 intra-atom interactions NBONDS: found 32048 intra-atom interactions NBONDS: found 32073 intra-atom interactions NBONDS: found 32120 intra-atom interactions NBONDS: found 32144 intra-atom interactions NBONDS: found 32132 intra-atom interactions NBONDS: found 32111 intra-atom interactions NBONDS: found 32088 intra-atom interactions NBONDS: found 32052 intra-atom interactions NBONDS: found 32019 intra-atom interactions NBONDS: found 32018 intra-atom interactions NBONDS: found 32030 intra-atom interactions NBONDS: found 32046 intra-atom interactions NBONDS: found 32057 intra-atom interactions NBONDS: found 32076 intra-atom interactions NBONDS: found 32104 intra-atom interactions NBONDS: found 32131 intra-atom interactions NBONDS: found 32132 intra-atom interactions NBONDS: found 32108 intra-atom interactions NBONDS: found 32099 intra-atom interactions NBONDS: found 32083 intra-atom interactions NBONDS: found 32074 intra-atom interactions NBONDS: found 32047 intra-atom interactions NBONDS: found 32025 intra-atom interactions NBONDS: found 32007 intra-atom interactions NBONDS: found 32005 intra-atom interactions NBONDS: found 32019 intra-atom interactions NBONDS: found 32028 intra-atom interactions NBONDS: found 32037 intra-atom interactions NBONDS: found 32063 intra-atom interactions NBONDS: found 32097 intra-atom interactions NBONDS: found 32100 intra-atom interactions NBONDS: found 32080 intra-atom interactions NBONDS: found 32069 intra-atom interactions NBONDS: found 32049 intra-atom interactions NBONDS: found 32027 intra-atom interactions NBONDS: found 32014 intra-atom interactions NBONDS: found 32003 intra-atom interactions NBONDS: found 32030 intra-atom interactions NBONDS: found 32048 intra-atom interactions NBONDS: found 32062 intra-atom interactions NBONDS: found 32070 intra-atom interactions NBONDS: found 32084 intra-atom interactions NBONDS: found 32108 intra-atom interactions NBONDS: found 32084 intra-atom interactions NBONDS: found 32075 intra-atom interactions NBONDS: found 32069 intra-atom interactions NBONDS: found 32059 intra-atom interactions NBONDS: found 32055 intra-atom interactions NBONDS: found 32065 intra-atom interactions NBONDS: found 32076 intra-atom interactions NBONDS: found 32081 intra-atom interactions NBONDS: found 32088 intra-atom interactions NBONDS: found 32099 intra-atom interactions NBONDS: found 32104 intra-atom interactions NBONDS: found 32093 intra-atom interactions NBONDS: found 32069 intra-atom interactions NBONDS: found 32064 intra-atom interactions NBONDS: found 32054 intra-atom interactions NBONDS: found 32055 intra-atom interactions NBONDS: found 32062 intra-atom interactions NBONDS: found 32063 intra-atom interactions NBONDS: found 32084 intra-atom interactions NBONDS: found 32078 intra-atom interactions NBONDS: found 32063 intra-atom interactions NBONDS: found 32067 intra-atom interactions NBONDS: found 32086 intra-atom interactions NBONDS: found 32101 intra-atom interactions NBONDS: found 32108 intra-atom interactions NBONDS: found 32095 intra-atom interactions NBONDS: found 32081 intra-atom interactions NBONDS: found 32055 intra-atom interactions NBONDS: found 32031 intra-atom interactions NBONDS: found 32021 intra-atom interactions NBONDS: found 32027 intra-atom interactions NBONDS: found 32030 intra-atom interactions NBONDS: found 32034 intra-atom interactions NBONDS: found 32055 intra-atom interactions NBONDS: found 32059 intra-atom interactions NBONDS: found 32071 intra-atom interactions NBONDS: found 32108 intra-atom interactions NBONDS: found 32130 intra-atom interactions NBONDS: found 32131 intra-atom interactions NBONDS: found 32131 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32121 intra-atom interactions NBONDS: found 32109 intra-atom interactions NBONDS: found 32098 intra-atom interactions NBONDS: found 32099 intra-atom interactions NBONDS: found 32104 intra-atom interactions NBONDS: found 32101 intra-atom interactions NBONDS: found 32103 intra-atom interactions NBONDS: found 32112 intra-atom interactions NBONDS: found 32101 intra-atom interactions NBONDS: found 32107 intra-atom interactions NBONDS: found 32121 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32125 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32116 intra-atom interactions NBONDS: found 32106 intra-atom interactions NBONDS: found 32105 intra-atom interactions NBONDS: found 32082 intra-atom interactions NBONDS: found 32051 intra-atom interactions NBONDS: found 32045 intra-atom interactions NBONDS: found 32024 intra-atom interactions NBONDS: found 32015 intra-atom interactions NBONDS: found 32008 intra-atom interactions NBONDS: found 32037 intra-atom interactions NBONDS: found 32059 intra-atom interactions NBONDS: found 32072 intra-atom interactions NBONDS: found 32073 intra-atom interactions NBONDS: found 32071 intra-atom interactions NBONDS: found 32065 intra-atom interactions NBONDS: found 32077 intra-atom interactions NBONDS: found 32083 intra-atom interactions NBONDS: found 32084 intra-atom interactions NBONDS: found 32083 intra-atom interactions NBONDS: found 32060 intra-atom interactions NBONDS: found 32040 intra-atom interactions NBONDS: found 32018 intra-atom interactions NBONDS: found 32021 intra-atom interactions NBONDS: found 32012 intra-atom interactions NBONDS: found 32009 intra-atom interactions NBONDS: found 32014 intra-atom interactions NBONDS: found 32021 intra-atom interactions NBONDS: found 32037 intra-atom interactions NBONDS: found 32060 intra-atom interactions NBONDS: found 32091 intra-atom interactions NBONDS: found 32120 intra-atom interactions NBONDS: found 32134 intra-atom interactions NBONDS: found 32136 intra-atom interactions NBONDS: found 32119 intra-atom interactions NBONDS: found 32092 intra-atom interactions NBONDS: found 32059 intra-atom interactions NBONDS: found 32037 intra-atom interactions NBONDS: found 32044 intra-atom interactions NBONDS: found 32034 intra-atom interactions NBONDS: found 32022 intra-atom interactions NBONDS: found 32014 intra-atom interactions NBONDS: found 32026 intra-atom interactions NBONDS: found 32035 intra-atom interactions NBONDS: found 32057 intra-atom interactions NBONDS: found 32092 intra-atom interactions NBONDS: found 32119 intra-atom interactions NBONDS: found 32126 intra-atom interactions NBONDS: found 32122 intra-atom interactions NBONDS: found 32110 intra-atom interactions NBONDS: found 32086 intra-atom interactions NBONDS: found 32064 intra-atom interactions NBONDS: found 32065 intra-atom interactions NBONDS: found 32054 intra-atom interactions NBONDS: found 32042 intra-atom interactions NBONDS: found 32043 intra-atom interactions NBONDS: found 32033 intra-atom interactions NBONDS: found 32040 intra-atom interactions NBONDS: found 32032 intra-atom interactions NBONDS: found 32039 intra-atom interactions NBONDS: found 32065 intra-atom interactions NBONDS: found 32091 intra-atom interactions NBONDS: found 32109 intra-atom interactions NBONDS: found 32112 intra-atom interactions NBONDS: found 32103 intra-atom interactions NBONDS: found 32089 intra-atom interactions NBONDS: found 32061 intra-atom interactions NBONDS: found 32049 intra-atom interactions NBONDS: found 32033 intra-atom interactions NBONDS: found 32008 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 31981 intra-atom interactions NBONDS: found 31963 intra-atom interactions NBONDS: found 31962 intra-atom interactions NBONDS: found 31982 intra-atom interactions NBONDS: found 32016 intra-atom interactions NBONDS: found 32058 intra-atom interactions NBONDS: found 32093 intra-atom interactions NBONDS: found 32120 intra-atom interactions NBONDS: found 32127 intra-atom interactions NBONDS: found 32118 intra-atom interactions NBONDS: found 32100 intra-atom interactions NBONDS: found 32095 intra-atom interactions NBONDS: found 32095 intra-atom interactions NBONDS: found 32078 intra-atom interactions NBONDS: found 32056 intra-atom interactions NBONDS: found 32039 intra-atom interactions NBONDS: found 32016 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 32013 intra-atom interactions NBONDS: found 32038 intra-atom interactions NBONDS: found 32072 intra-atom interactions NBONDS: found 32099 intra-atom interactions NBONDS: found 32118 intra-atom interactions NBONDS: found 32133 intra-atom interactions NBONDS: found 32121 intra-atom interactions NBONDS: found 32094 intra-atom interactions NBONDS: found 32098 intra-atom interactions NBONDS: found 32086 intra-atom interactions NBONDS: found 32069 intra-atom interactions NBONDS: found 32053 intra-atom interactions NBONDS: found 32033 intra-atom interactions NBONDS: found 32019 intra-atom interactions NBONDS: found 32011 intra-atom interactions NBONDS: found 32034 intra-atom interactions NBONDS: found 32051 intra-atom interactions NBONDS: found 32074 intra-atom interactions NBONDS: found 32073 intra-atom interactions NBONDS: found 32067 intra-atom interactions NBONDS: found 32058 intra-atom interactions NBONDS: found 32050 intra-atom interactions NBONDS: found 32049 intra-atom interactions NBONDS: found 32046 intra-atom interactions NBONDS: found 32035 intra-atom interactions NBONDS: found 32047 intra-atom interactions NBONDS: found 32056 intra-atom interactions NBONDS: found 32080 intra-atom interactions NBONDS: found 32092 intra-atom interactions NBONDS: found 32087 intra-atom interactions NBONDS: found 32065 intra-atom interactions NBONDS: found 32046 intra-atom interactions NBONDS: found 32056 intra-atom interactions NBONDS: found 32066 intra-atom interactions NBONDS: found 32069 intra-atom interactions NBONDS: found 32089 intra-atom interactions NBONDS: found 32098 intra-atom interactions NBONDS: found 32096 intra-atom interactions NBONDS: found 32080 intra-atom interactions NBONDS: found 32086 intra-atom interactions NBONDS: found 32091 intra-atom interactions NBONDS: found 32077 intra-atom interactions NBONDS: found 32060 intra-atom interactions NBONDS: found 32040 intra-atom interactions NBONDS: found 32025 intra-atom interactions NBONDS: found 32008 intra-atom interactions NBONDS: found 32030 intra-atom interactions NBONDS: found 32034 intra-atom interactions NBONDS: found 32044 intra-atom interactions NBONDS: found 32058 intra-atom interactions NBONDS: found 32057 intra-atom interactions NBONDS: found 32058 intra-atom interactions NBONDS: found 32051 intra-atom interactions NBONDS: found 32053 intra-atom interactions NBONDS: found 32054 intra-atom interactions NBONDS: found 32055 intra-atom interactions NBONDS: found 32048 intra-atom interactions NBONDS: found 32047 intra-atom interactions NBONDS: found 32046 intra-atom interactions NBONDS: found 32043 intra-atom interactions NBONDS: found 32043 intra-atom interactions NBONDS: found 32045 intra-atom interactions NBONDS: found 32059 intra-atom interactions NBONDS: found 32079 intra-atom interactions NBONDS: found 32091 intra-atom interactions NBONDS: found 32076 intra-atom interactions NBONDS: found 32073 intra-atom interactions NBONDS: found 32069 intra-atom interactions NBONDS: found 32061 intra-atom interactions NBONDS: found 32050 intra-atom interactions NBONDS: found 32037 intra-atom interactions NBONDS: found 32019 intra-atom interactions NBONDS: found 32016 intra-atom interactions NBONDS: found 32032 intra-atom interactions NBONDS: found 32049 intra-atom interactions NBONDS: found 32071 intra-atom interactions NBONDS: found 32077 intra-atom interactions NBONDS: found 32098 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32143 intra-atom interactions NBONDS: found 32129 intra-atom interactions NBONDS: found 32110 intra-atom interactions NBONDS: found 32096 intra-atom interactions NBONDS: found 32085 intra-atom interactions NBONDS: found 32070 intra-atom interactions NBONDS: found 32038 intra-atom interactions NBONDS: found 31999 intra-atom interactions NBONDS: found 31970 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 31995 intra-atom interactions NBONDS: found 32019 intra-atom interactions NBONDS: found 32049 intra-atom interactions NBONDS: found 32080 intra-atom interactions NBONDS: found 32118 intra-atom interactions NBONDS: found 32146 intra-atom interactions NBONDS: found 32151 intra-atom interactions NBONDS: found 32131 intra-atom interactions NBONDS: found 32126 intra-atom interactions NBONDS: found 32116 intra-atom interactions NBONDS: found 32093 intra-atom interactions NBONDS: found 32086 intra-atom interactions NBONDS: found 32072 intra-atom interactions NBONDS: found 32050 intra-atom interactions NBONDS: found 32049 intra-atom interactions NBONDS: found 32056 intra-atom interactions NBONDS: found 32058 intra-atom interactions NBONDS: found 32073 intra-atom interactions NBONDS: found 32085 intra-atom interactions NBONDS: found 32114 intra-atom interactions NBONDS: found 32130 intra-atom interactions NBONDS: found 32144 intra-atom interactions NBONDS: found 32143 intra-atom interactions NBONDS: found 32128 intra-atom interactions NBONDS: found 32112 intra-atom interactions NBONDS: found 32089 intra-atom interactions NBONDS: found 32066 intra-atom interactions NBONDS: found 32039 intra-atom interactions NBONDS: found 32028 intra-atom interactions NBONDS: found 32020 intra-atom interactions NBONDS: found 32035 intra-atom interactions NBONDS: found 32055 intra-atom interactions NBONDS: found 32063 intra-atom interactions NBONDS: found 32075 intra-atom interactions NBONDS: found 32087 intra-atom interactions NBONDS: found 32120 intra-atom interactions NBONDS: found 32106 intra-atom interactions NBONDS: found 32102 intra-atom interactions NBONDS: found 32095 intra-atom interactions NBONDS: found 32090 intra-atom interactions NBONDS: found 32087 intra-atom interactions NBONDS: found 32092 intra-atom interactions NBONDS: found 32086 intra-atom interactions NBONDS: found 32075 intra-atom interactions NBONDS: found 32061 intra-atom interactions NBONDS: found 32033 intra-atom interactions NBONDS: found 32030 intra-atom interactions NBONDS: found 32022 intra-atom interactions NBONDS: found 32030 intra-atom interactions NBONDS: found 32038 intra-atom interactions NBONDS: found 32069 intra-atom interactions NBONDS: found 32092 intra-atom interactions NBONDS: found 32093 intra-atom interactions NBONDS: found 32085 intra-atom interactions NBONDS: found 32084 intra-atom interactions NBONDS: found 32060 intra-atom interactions NBONDS: found 32060 intra-atom interactions NBONDS: found 32040 intra-atom interactions NBONDS: found 32024 intra-atom interactions NBONDS: found 32017 intra-atom interactions NBONDS: found 32009 intra-atom interactions NBONDS: found 32012 intra-atom interactions NBONDS: found 32026 intra-atom interactions NBONDS: found 32043 intra-atom interactions NBONDS: found 32071 intra-atom interactions NBONDS: found 32099 intra-atom interactions NBONDS: found 32122 intra-atom interactions NBONDS: found 32121 intra-atom interactions NBONDS: found 32114 intra-atom interactions NBONDS: found 32102 intra-atom interactions NBONDS: found 32090 intra-atom interactions NBONDS: found 32078 intra-atom interactions NBONDS: found 32057 intra-atom interactions NBONDS: found 32030 intra-atom interactions NBONDS: found 32013 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 32011 intra-atom interactions NBONDS: found 32025 intra-atom interactions NBONDS: found 32052 intra-atom interactions NBONDS: found 32079 intra-atom interactions NBONDS: found 32112 intra-atom interactions NBONDS: found 32124 intra-atom interactions NBONDS: found 32123 intra-atom interactions NBONDS: found 32115 intra-atom interactions NBONDS: found 32097 intra-atom interactions NBONDS: found 32085 intra-atom interactions NBONDS: found 32077 intra-atom interactions NBONDS: found 32059 intra-atom interactions NBONDS: found 32033 intra-atom interactions NBONDS: found 32022 intra-atom interactions NBONDS: found 32006 intra-atom interactions NBONDS: found 32004 intra-atom interactions NBONDS: found 32017 intra-atom interactions NBONDS: found 32028 intra-atom interactions NBONDS: found 32034 intra-atom interactions NBONDS: found 32058 intra-atom interactions NBONDS: found 32098 intra-atom interactions NBONDS: found 32122 intra-atom interactions NBONDS: found 32123 intra-atom interactions NBONDS: found 32112 intra-atom interactions NBONDS: found 32100 intra-atom interactions NBONDS: found 32088 intra-atom interactions NBONDS: found 32067 intra-atom interactions NBONDS: found 32046 intra-atom interactions NBONDS: found 32029 intra-atom interactions NBONDS: found 32012 intra-atom interactions NBONDS: found 32001 intra-atom interactions NBONDS: found 31999 intra-atom interactions NBONDS: found 32005 intra-atom interactions NBONDS: found 32011 intra-atom interactions NBONDS: found 32026 intra-atom interactions NBONDS: found 32062 intra-atom interactions NBONDS: found 32107 intra-atom interactions NBONDS: found 32144 intra-atom interactions NBONDS: found 32169 intra-atom interactions NBONDS: found 32169 intra-atom interactions NBONDS: found 32154 intra-atom interactions NBONDS: found 32138 intra-atom interactions NBONDS: found 32108 intra-atom interactions NBONDS: found 32083 intra-atom interactions NBONDS: found 32082 intra-atom interactions NBONDS: found 32085 intra-atom interactions NBONDS: found 32080 intra-atom interactions NBONDS: found 32080 intra-atom interactions NBONDS: found 32089 intra-atom interactions NBONDS: found 32091 intra-atom interactions NBONDS: found 32088 intra-atom interactions NBONDS: found 32089 intra-atom interactions NBONDS: found 32091 intra-atom interactions NBONDS: found 32097 intra-atom interactions NBONDS: found 32084 intra-atom interactions NBONDS: found 32082 intra-atom interactions NBONDS: found 32074 intra-atom interactions NBONDS: found 32066 intra-atom interactions NBONDS: found 32063 intra-atom interactions NBONDS: found 32063 intra-atom interactions NBONDS: found 32063 intra-atom interactions NBONDS: found 32063 intra-atom interactions NBONDS: found 32061 intra-atom interactions NBONDS: found 32063 intra-atom interactions NBONDS: found 32067 intra-atom interactions NBONDS: found 32071 intra-atom interactions NBONDS: found 32074 intra-atom interactions NBONDS: found 32069 intra-atom interactions NBONDS: found 32077 intra-atom interactions NBONDS: found 32082 intra-atom interactions NBONDS: found 32081 intra-atom interactions NBONDS: found 32091 intra-atom interactions NBONDS: found 32089 intra-atom interactions NBONDS: found 32070 intra-atom interactions NBONDS: found 32058 intra-atom interactions NBONDS: found 32046 intra-atom interactions NBONDS: found 32056 intra-atom interactions NBONDS: found 32049 intra-atom interactions NBONDS: found 32051 intra-atom interactions NBONDS: found 32046 intra-atom interactions NBONDS: found 32048 intra-atom interactions NBONDS: found 32033 intra-atom interactions NBONDS: found 32035 intra-atom interactions NBONDS: found 32034 intra-atom interactions NBONDS: found 32057 intra-atom interactions NBONDS: found 32061 intra-atom interactions NBONDS: found 32061 intra-atom interactions NBONDS: found 32053 intra-atom interactions NBONDS: found 32048 intra-atom interactions NBONDS: found 32042 intra-atom interactions NBONDS: found 32035 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=42508.134 E(kin)=18408.686 temperature=12062.073 | | Etotal =24099.448 grad(E)=287.413 E(BOND)=16743.198 E(ANGL)=2860.519 | | E(DIHE)=2.819 E(IMPR)=4441.471 E(VDW )=51.441 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.54236 8.61265 -14.75394 velocity [A/ps] : -8.76397 -1.39737 -3.28595 ang. mom. [amu A/ps] : 23476.46803 40554.43751 -18537.17154 kin. ener. [Kcal/mol] : 58.44317 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 32046 intra-atom interactions NBONDS: found 32057 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =6665.602 grad(E)=329.279 E(BOND)=168.467 E(ANGL)=1164.816 | | E(DIHE)=2.807 E(IMPR)=5291.510 E(VDW )=38.003 | ------------------------------------------------------------------------------- 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. ( 23 NE | 23 HE ) 1.350 0.980 0.370 136.888 1000.000 ( 36 NE | 36 HE ) 1.151 0.980 0.171 29.122 1000.000 ( 43 NE | 43 HE ) 1.008 0.980 0.028 0.810 1000.000 ( 59 NE | 59 HE ) 1.009 0.980 0.029 0.866 1000.000 Number of violations greater 0.020: 4 RMS deviation= 0.018 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CD | 17 NE | 17 HE ) 72.829 118.099 -45.270 312.135 500.000 ( 17 HE | 17 NE | 17 CZ ) 125.421 119.249 6.172 5.802 500.000 ( 23 CD | 23 NE | 23 HE ) 91.556 118.099 -26.543 107.306 500.000 ( 23 HE | 23 NE | 23 CZ ) 107.354 119.249 -11.895 21.551 500.000 ( 36 CD | 36 NE | 36 HE ) 94.100 118.099 -23.999 87.722 500.000 ( 36 HE | 36 NE | 36 CZ ) 140.863 119.249 21.614 71.153 500.000 ( 43 CD | 43 NE | 43 HE ) 80.165 118.099 -37.934 219.169 500.000 ( 43 HE | 43 NE | 43 CZ ) 130.953 119.249 11.704 20.865 500.000 ( 59 CD | 59 NE | 59 HE ) 77.524 118.099 -40.575 250.749 500.000 ( 59 HE | 59 NE | 59 CZ ) 129.677 119.249 10.428 16.563 500.000 Number of violations greater 5.000: 10 RMS deviation= 2.557 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_6_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: 21:05:19 on 8-Mar-05 Program stopped at: 21:05:30 on 8-Mar-05 CPU time used: 10.3500 seconds ============================================================