============================================================ | | | 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: 21:02:39 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_10.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_10_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 10 COOR>ATOM 1088 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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 2.800556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.80056 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 0.342000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.342000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -1.671556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.67156 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 1.857500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.85750 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -3.563875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.56388 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -1.155250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.15525 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -1.411900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.41190 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -6.534200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.53420 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -2.738700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.73870 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -2.106143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.10614 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -4.975143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.97514 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 1.193286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.19329 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -6.199364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.19936 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -5.354636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.35464 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -0.531091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.531091 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -10.703000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.7030 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -5.634778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.63478 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 3.909667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.90967 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 88.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -8.368500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.36850 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -9.108100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.10810 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 4.925600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.92560 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -12.265875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.2659 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -10.424125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.4241 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 4.422875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.42288 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -11.689500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.6895 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -13.627300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.6273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 7.125100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.12510 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -9.955727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.95573 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -10.600182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.6002 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 9.246727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.24673 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -12.717875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.7179 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -7.458750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.45875 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 10.865250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.8653 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -11.816600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.8166 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -4.175600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.17560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 9.091200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.09120 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -9.533000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.53300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -5.883000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.88300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 7.713200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.71320 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -7.662800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.66280 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -6.022600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.02260 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 10.291400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.2914 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -5.181091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.18109 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.755818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.75582 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 8.866091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.86609 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -7.958800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.95880 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -1.291400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.29140 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 11.611467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6115 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -7.332786 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.33279 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -6.167429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.16743 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 14.566571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.5666 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -6.512125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.51213 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -4.365500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.36550 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 19.531375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.5314 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.707455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.70745 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -7.467455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.46745 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 18.929182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.9292 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -3.520857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.52086 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -5.364143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.36414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 22.991143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.9911 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -6.964375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.96438 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -6.211000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.21100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 23.746125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.7461 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -7.769571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.76957 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -8.925571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.92557 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 21.442429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.4424 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -12.111929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.1119 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -8.558214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.55821 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 21.304143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.3041 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -11.978053 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.9781 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -9.317263 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.31726 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 15.509105 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.5091 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -12.540778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.5408 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -3.311444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.31144 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 17.194222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.1942 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -16.717182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.7172 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -1.949636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.94964 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 12.914818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.9148 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -14.150000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.1500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 0.807900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.807900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 12.206100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.2061 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -10.192889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.1929 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 2.756444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.75644 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 12.896667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.8967 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -13.408818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.4088 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 5.112545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.11255 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 13.685364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.6854 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -15.090900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.0909 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 2.281300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.28130 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 16.698000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.6980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -10.122818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.1228 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 0.786000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.786000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 17.317455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.3175 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -8.618273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.61827 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 5.841091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.84109 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 17.696182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.6962 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -13.042182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.0422 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 5.697364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.69736 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 19.967182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.9672 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -10.992067 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.9921 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 0.642933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.642933 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 22.367600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.3676 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -7.235389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.23539 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 2.688111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.68811 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 21.119833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.1198 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -11.725500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.7255 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 7.317857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.31786 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 25.453357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.4534 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -10.015667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.0157 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 2.754444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.75444 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 27.564667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.5647 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -7.630455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.63045 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 5.563455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.56345 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 30.870091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.8701 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -6.950700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.95070 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 1.077500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.07750 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 31.027400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.0274 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -5.702267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.70227 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -0.608800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.608800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 26.332200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.3322 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.529000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.52900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 3.802000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.80200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 26.228636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.2286 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -1.882818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.88282 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 1.950909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.95091 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 31.813818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.8138 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -2.982500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.98250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -2.473429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.47343 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 30.905857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.9059 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -0.183545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.183545 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -0.636455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.636455 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 25.926727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.9267 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 3.059000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.05900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 2.624364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.62436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 28.300727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.3007 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 2.383091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.38309 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -1.972273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.97227 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 32.226727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.2267 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 2.768545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.76855 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -4.686364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.68636 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 28.307909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.3079 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 6.461667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.46167 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -1.867333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.86733 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 27.416556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.4166 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 10.115200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.1152 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -2.349200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.34920 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 29.308100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.3081 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 9.722818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.72282 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 0.757545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.757545 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 32.029000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.0290 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 9.911125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.91113 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 4.257375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.25738 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 29.081125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.0811 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 14.418895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.4189 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 6.467947 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.46795 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 32.403842 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.4038 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 10.436667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.4367 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 8.610556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.61056 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 34.360667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.3607 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 9.570636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.57064 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 13.081909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.0819 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 32.573455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.5735 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 13.729364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.7294 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 12.188000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.1880 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 31.474909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.4749 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 14.560000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.713091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.7131 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 37.073091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.0731 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 12.164857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1649 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 14.439143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.4391 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 36.915857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.9159 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.820545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.8205 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 15.858182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.8582 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 40.657727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 40.6577 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 10.166000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.1660 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 21.196714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.1967 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 41.582429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 41.5824 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 14.532571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5326 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 22.695714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.6957 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 40.895571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 40.8956 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 15.160714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.1607 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 25.439571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.4396 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 38.807857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 38.8079 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 17.838200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.8382 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 26.036800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 26.0368 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 39.935400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 39.9354 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 20.065400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0654 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 29.762300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 29.7623 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 40.479000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 40.4790 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 20.878800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8788 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 30.434600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.4346 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 44.126800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 44.1268 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 20.969556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.9696 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 33.689000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 33.6890 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 45.431333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 45.4313 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 22.423737 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.4237 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 33.235737 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 33.2357 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 51.371842 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 51.3718 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 21.674444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.6744 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 37.311889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 37.3119 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 51.544444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 51.5444 (real) CNSsolve> CNSsolve> do (x=$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 " -47 -LEU -CA " and " -47 -LEU -HD21" only 0.08 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 39800 intra-atom interactions NBONDS: found 10 nonbonded violations %atoms " -9 -ASP -HN " and " -9 -ASP -HB2 " only 0.04 A apart %atoms " -28 -SER -HA " and " -28 -SER -HB1 " only 0.07 A apart NBONDS: found 37046 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -44 -LEU -CB " and " -44 -LEU -HG " only 0.09 A apart NBONDS: found 34785 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 32882 intra-atom interactions NBONDS: found 32138 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =293651.203 grad(E)=664.644 E(BOND)=71932.408 E(ANGL)=133428.814 | | E(VDW )=88289.981 | ------------------------------------------------------------------------------- NBONDS: found 32741 intra-atom interactions NBONDS: found 32991 intra-atom interactions NBONDS: found 32860 intra-atom interactions NBONDS: found 32847 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =85330.610 grad(E)=323.219 E(BOND)=13732.003 E(ANGL)=27261.209 | | E(VDW )=44337.397 | ------------------------------------------------------------------------------- NBONDS: found 32945 intra-atom interactions NBONDS: found 32908 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =74633.663 grad(E)=307.050 E(BOND)=12616.598 E(ANGL)=21671.978 | | E(VDW )=40345.087 | ------------------------------------------------------------------------------- NBONDS: found 32893 intra-atom interactions NBONDS: found 32897 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =70584.095 grad(E)=299.538 E(BOND)=12148.435 E(ANGL)=19856.844 | | E(VDW )=38578.815 | ------------------------------------------------------------------------------- NBONDS: found 32912 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0005 ----------------------- | Etotal =70301.324 grad(E)=298.273 E(BOND)=12187.209 E(ANGL)=19748.721 | | E(VDW )=38365.393 | ------------------------------------------------------------------------------- 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)=301827.070 E(kin)=475.307 temperature=311.439 | | Etotal =301351.763 grad(E)=740.239 E(BOND)=12187.209 E(ANGL)=19748.721 | | E(IMPR)=269415.832 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=194802.581 E(kin)=31389.665 temperature=20567.706 | | Etotal =163412.916 grad(E)=409.700 E(BOND)=19448.024 E(ANGL)=65581.826 | | E(IMPR)=78383.066 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.51919 3.27404 23.29556 velocity [A/ps] : 0.30184 -1.14943 -2.01796 ang. mom. [amu A/ps] : 216352.12535 -15620.61377-465628.62740 kin. ener. [Kcal/mol] : 67.11356 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 1536 NBONDS: found 32622 intra-atom interactions NBONDS: found 32547 intra-atom interactions NBONDS: found 32631 intra-atom interactions NBONDS: found 32597 intra-atom interactions NBONDS: found 32702 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =171383.884 grad(E)=521.862 E(BOND)=50662.508 E(ANGL)=37377.583 | | E(IMPR)=60523.675 E(VDW )=22820.118 | ------------------------------------------------------------------------------- NBONDS: found 32663 intra-atom interactions NBONDS: found 32795 intra-atom interactions NBONDS: found 32845 intra-atom interactions NBONDS: found 32818 intra-atom interactions NBONDS: found 32817 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =91716.862 grad(E)=276.935 E(BOND)=12783.064 E(ANGL)=12732.812 | | E(IMPR)=40490.477 E(VDW )=25710.509 | ------------------------------------------------------------------------------- NBONDS: found 32832 intra-atom interactions NBONDS: found 32848 intra-atom interactions --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =87127.902 grad(E)=275.351 E(BOND)=11880.566 E(ANGL)=13336.439 | | E(IMPR)=36569.310 E(VDW )=25341.587 | ------------------------------------------------------------------------------- NBONDS: found 32850 intra-atom interactions NBONDS: found 32859 intra-atom interactions NBONDS: found 32820 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =72961.718 grad(E)=280.970 E(BOND)=11553.634 E(ANGL)=10684.219 | | E(IMPR)=25464.139 E(VDW )=25259.727 | ------------------------------------------------------------------------------- NBONDS: found 32819 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0004 ----------------------- | Etotal =66855.116 grad(E)=269.372 E(BOND)=10877.409 E(ANGL)=7392.302 | | E(IMPR)=24083.914 E(VDW )=24501.491 | ------------------------------------------------------------------------------- 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)=67334.670 E(kin)=479.554 temperature=314.222 | | Etotal =66855.116 grad(E)=269.372 E(BOND)=10877.409 E(ANGL)=7392.302 | | E(IMPR)=24083.914 E(VDW )=24501.491 | ------------------------------------------------------------------------------- NBONDS: found 32817 intra-atom interactions NBONDS: found 32816 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=66793.275 E(kin)=1671.687 temperature=1095.353 | | Etotal =65121.588 grad(E)=271.948 E(BOND)=11157.096 E(ANGL)=7675.230 | | E(IMPR)=22264.965 E(VDW )=24024.297 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.51375 3.28684 23.30084 velocity [A/ps] : -0.14703 0.03432 -0.10344 ang. mom. [amu A/ps] : 5560.94380 -15008.37690 -10355.87080 kin. ener. [Kcal/mol] : 0.40989 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 31636 intra-atom interactions NBONDS: found 32007 intra-atom interactions NBONDS: found 31889 intra-atom interactions NBONDS: found 32033 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =22437.977 grad(E)=93.645 E(BOND)=1759.362 E(ANGL)=7180.605 | | E(IMPR)=13483.524 E(VDW )=14.486 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =23751.515 grad(E)=207.672 E(BOND)=1737.042 E(ANGL)=7147.202 | | E(IMPR)=14853.002 E(VDW )=14.269 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =23751.524 grad(E)=207.672 E(BOND)=1737.048 E(ANGL)=7147.211 | | E(IMPR)=14852.995 E(VDW )=14.269 | ------------------------------------------------------------------------------- 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)=22841.936 E(kin)=469.612 temperature=307.708 | | Etotal =22372.324 grad(E)=92.870 E(BOND)=1737.048 E(ANGL)=7147.211 | | E(IMPR)=13473.795 E(VDW )=14.269 | ------------------------------------------------------------------------------- NBONDS: found 31997 intra-atom interactions NBONDS: found 32018 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 31987 intra-atom interactions NBONDS: found 32044 intra-atom interactions NBONDS: found 32066 intra-atom interactions NBONDS: found 32054 intra-atom interactions NBONDS: found 32027 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 32007 intra-atom interactions NBONDS: found 32005 intra-atom interactions NBONDS: found 32026 intra-atom interactions NBONDS: found 32014 intra-atom interactions NBONDS: found 31995 intra-atom interactions NBONDS: found 31982 intra-atom interactions NBONDS: found 31991 intra-atom interactions NBONDS: found 32006 intra-atom interactions NBONDS: found 32003 intra-atom interactions NBONDS: found 32024 intra-atom interactions NBONDS: found 32036 intra-atom interactions NBONDS: found 32034 intra-atom interactions NBONDS: found 32034 intra-atom interactions NBONDS: found 32032 intra-atom interactions NBONDS: found 32020 intra-atom interactions NBONDS: found 32012 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 32010 intra-atom interactions NBONDS: found 32004 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 32009 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 32005 intra-atom interactions NBONDS: found 31981 intra-atom interactions NBONDS: found 31960 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31961 intra-atom interactions NBONDS: found 31989 intra-atom interactions NBONDS: found 32005 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=9592.455 E(kin)=3146.214 temperature=2061.519 | | Etotal =6446.241 grad(E)=138.258 E(BOND)=1613.915 E(ANGL)=1740.424 | | E(IMPR)=3089.916 E(VDW )=1.987 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -1.51094 3.27584 23.30899 velocity [A/ps] : -0.08682 0.12102 -0.19025 ang. mom. [amu A/ps] : 84178.38261 -36850.73149 15434.07226 kin. ener. [Kcal/mol] : 0.71437 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 32003 intra-atom interactions POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> flags exclude * include bond angl impr dihe vdw end CNSsolve> CNSsolve> {- return masses to something sensible -} CNSsolve> do (mass=refy) (store1) SELRPN: 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)=4908.675 E(kin)=443.225 temperature=290.418 | | Etotal =4465.450 grad(E)=95.991 E(BOND)=137.027 E(ANGL)=1854.047 | | E(DIHE)=46.352 E(IMPR)=2336.676 E(VDW )=91.348 | ------------------------------------------------------------------------------- NBONDS: found 32002 intra-atom interactions NBONDS: found 31990 intra-atom interactions NBONDS: found 31963 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31970 intra-atom interactions NBONDS: found 31975 intra-atom interactions NBONDS: found 31991 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 31982 intra-atom interactions NBONDS: found 31979 intra-atom interactions NBONDS: found 31981 intra-atom interactions NBONDS: found 31975 intra-atom interactions NBONDS: found 31971 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 31963 intra-atom interactions NBONDS: found 31965 intra-atom interactions NBONDS: found 31961 intra-atom interactions NBONDS: found 31947 intra-atom interactions NBONDS: found 31938 intra-atom interactions NBONDS: found 31932 intra-atom interactions NBONDS: found 31937 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31929 intra-atom interactions NBONDS: found 31943 intra-atom interactions NBONDS: found 31953 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31946 intra-atom interactions NBONDS: found 31956 intra-atom interactions NBONDS: found 31952 intra-atom interactions NBONDS: found 31951 intra-atom interactions NBONDS: found 31949 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31955 intra-atom interactions NBONDS: found 31980 intra-atom interactions NBONDS: found 31986 intra-atom interactions NBONDS: found 31987 intra-atom interactions NBONDS: found 31980 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31951 intra-atom interactions NBONDS: found 31929 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31928 intra-atom interactions NBONDS: found 31947 intra-atom interactions NBONDS: found 31974 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31989 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31970 intra-atom interactions NBONDS: found 31941 intra-atom interactions NBONDS: found 31943 intra-atom interactions NBONDS: found 31945 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31968 intra-atom interactions NBONDS: found 31974 intra-atom interactions NBONDS: found 31970 intra-atom interactions NBONDS: found 31981 intra-atom interactions NBONDS: found 31995 intra-atom interactions NBONDS: found 31973 intra-atom interactions NBONDS: found 31963 intra-atom interactions NBONDS: found 31938 intra-atom interactions NBONDS: found 31923 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31915 intra-atom interactions NBONDS: found 31917 intra-atom interactions NBONDS: found 31934 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31990 intra-atom interactions NBONDS: found 32007 intra-atom interactions NBONDS: found 32009 intra-atom interactions NBONDS: found 32001 intra-atom interactions NBONDS: found 31952 intra-atom interactions NBONDS: found 31931 intra-atom interactions NBONDS: found 31917 intra-atom interactions NBONDS: found 31916 intra-atom interactions NBONDS: found 31915 intra-atom interactions NBONDS: found 31922 intra-atom interactions NBONDS: found 31928 intra-atom interactions NBONDS: found 31953 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31962 intra-atom interactions NBONDS: found 31965 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31961 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31945 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31954 intra-atom interactions NBONDS: found 31954 intra-atom interactions NBONDS: found 31954 intra-atom interactions NBONDS: found 31953 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31941 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31923 intra-atom interactions NBONDS: found 31922 intra-atom interactions NBONDS: found 31927 intra-atom interactions NBONDS: found 31935 intra-atom interactions NBONDS: found 31954 intra-atom interactions NBONDS: found 31962 intra-atom interactions NBONDS: found 31959 intra-atom interactions NBONDS: found 31971 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 31956 intra-atom interactions NBONDS: found 31941 intra-atom interactions NBONDS: found 31927 intra-atom interactions NBONDS: found 31918 intra-atom interactions NBONDS: found 31909 intra-atom interactions NBONDS: found 31913 intra-atom interactions NBONDS: found 31922 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31935 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31949 intra-atom interactions NBONDS: found 31932 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31917 intra-atom interactions NBONDS: found 31911 intra-atom interactions NBONDS: found 31905 intra-atom interactions NBONDS: found 31903 intra-atom interactions NBONDS: found 31892 intra-atom interactions NBONDS: found 31886 intra-atom interactions NBONDS: found 31878 intra-atom interactions NBONDS: found 31886 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31968 intra-atom interactions NBONDS: found 31982 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 32000 intra-atom interactions NBONDS: found 31972 intra-atom interactions NBONDS: found 31957 intra-atom interactions NBONDS: found 31918 intra-atom interactions NBONDS: found 31905 intra-atom interactions NBONDS: found 31882 intra-atom interactions NBONDS: found 31892 intra-atom interactions NBONDS: found 31919 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31955 intra-atom interactions NBONDS: found 31953 intra-atom interactions NBONDS: found 31956 intra-atom interactions NBONDS: found 31933 intra-atom interactions NBONDS: found 31923 intra-atom interactions NBONDS: found 31895 intra-atom interactions NBONDS: found 31886 intra-atom interactions NBONDS: found 31878 intra-atom interactions NBONDS: found 31908 intra-atom interactions NBONDS: found 31945 intra-atom interactions NBONDS: found 31967 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31994 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 31935 intra-atom interactions NBONDS: found 31915 intra-atom interactions NBONDS: found 31912 intra-atom interactions NBONDS: found 31907 intra-atom interactions NBONDS: found 31914 intra-atom interactions NBONDS: found 31914 intra-atom interactions NBONDS: found 31925 intra-atom interactions NBONDS: found 31928 intra-atom interactions NBONDS: found 31945 intra-atom interactions NBONDS: found 31953 intra-atom interactions NBONDS: found 31943 intra-atom interactions NBONDS: found 31913 intra-atom interactions NBONDS: found 31898 intra-atom interactions NBONDS: found 31887 intra-atom interactions NBONDS: found 31892 intra-atom interactions NBONDS: found 31927 intra-atom interactions NBONDS: found 31971 intra-atom interactions NBONDS: found 31990 intra-atom interactions NBONDS: found 31987 intra-atom interactions NBONDS: found 31960 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31918 intra-atom interactions NBONDS: found 31909 intra-atom interactions NBONDS: found 31923 intra-atom interactions NBONDS: found 31928 intra-atom interactions NBONDS: found 31932 intra-atom interactions NBONDS: found 31919 intra-atom interactions NBONDS: found 31920 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31927 intra-atom interactions NBONDS: found 31922 intra-atom interactions NBONDS: found 31930 intra-atom interactions NBONDS: found 31934 intra-atom interactions NBONDS: found 31925 intra-atom interactions NBONDS: found 31911 intra-atom interactions NBONDS: found 31904 intra-atom interactions NBONDS: found 31904 intra-atom interactions NBONDS: found 31906 intra-atom interactions NBONDS: found 31898 intra-atom interactions NBONDS: found 31907 intra-atom interactions NBONDS: found 31907 intra-atom interactions NBONDS: found 31905 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31936 intra-atom interactions NBONDS: found 31941 intra-atom interactions NBONDS: found 31925 intra-atom interactions NBONDS: found 31903 intra-atom interactions NBONDS: found 31881 intra-atom interactions NBONDS: found 31865 intra-atom interactions NBONDS: found 31846 intra-atom interactions NBONDS: found 31845 intra-atom interactions NBONDS: found 31889 intra-atom interactions NBONDS: found 31909 intra-atom interactions NBONDS: found 31932 intra-atom interactions NBONDS: found 31944 intra-atom interactions NBONDS: found 31949 intra-atom interactions NBONDS: found 31952 intra-atom interactions NBONDS: found 31951 intra-atom interactions NBONDS: found 31946 intra-atom interactions NBONDS: found 31931 intra-atom interactions NBONDS: found 31905 intra-atom interactions NBONDS: found 31884 intra-atom interactions NBONDS: found 31869 intra-atom interactions NBONDS: found 31872 intra-atom interactions NBONDS: found 31903 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31933 intra-atom interactions NBONDS: found 31946 intra-atom interactions NBONDS: found 31952 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31930 intra-atom interactions NBONDS: found 31911 intra-atom interactions NBONDS: found 31887 intra-atom interactions NBONDS: found 31874 intra-atom interactions NBONDS: found 31878 intra-atom interactions NBONDS: found 31899 intra-atom interactions NBONDS: found 31912 intra-atom interactions NBONDS: found 31912 intra-atom interactions NBONDS: found 31914 intra-atom interactions NBONDS: found 31905 intra-atom interactions NBONDS: found 31904 intra-atom interactions NBONDS: found 31905 intra-atom interactions NBONDS: found 31893 intra-atom interactions NBONDS: found 31880 intra-atom interactions NBONDS: found 31874 intra-atom interactions NBONDS: found 31875 intra-atom interactions NBONDS: found 31895 intra-atom interactions NBONDS: found 31929 intra-atom interactions NBONDS: found 31941 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31928 intra-atom interactions NBONDS: found 31916 intra-atom interactions NBONDS: found 31913 intra-atom interactions NBONDS: found 31911 intra-atom interactions NBONDS: found 31900 intra-atom interactions NBONDS: found 31889 intra-atom interactions NBONDS: found 31882 intra-atom interactions NBONDS: found 31896 intra-atom interactions NBONDS: found 31915 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31960 intra-atom interactions NBONDS: found 31947 intra-atom interactions NBONDS: found 31941 intra-atom interactions NBONDS: found 31934 intra-atom interactions NBONDS: found 31929 intra-atom interactions NBONDS: found 31917 intra-atom interactions NBONDS: found 31903 intra-atom interactions NBONDS: found 31885 intra-atom interactions NBONDS: found 31875 intra-atom interactions NBONDS: found 31875 intra-atom interactions NBONDS: found 31890 intra-atom interactions NBONDS: found 31912 intra-atom interactions NBONDS: found 31931 intra-atom interactions NBONDS: found 31935 intra-atom interactions NBONDS: found 31938 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31943 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31934 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31910 intra-atom interactions NBONDS: found 31901 intra-atom interactions NBONDS: found 31903 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31946 intra-atom interactions NBONDS: found 31941 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31937 intra-atom interactions NBONDS: found 31934 intra-atom interactions NBONDS: found 31917 intra-atom interactions NBONDS: found 31892 intra-atom interactions NBONDS: found 31883 intra-atom interactions NBONDS: found 31871 intra-atom interactions NBONDS: found 31868 intra-atom interactions NBONDS: found 31861 intra-atom interactions NBONDS: found 31872 intra-atom interactions NBONDS: found 31883 intra-atom interactions NBONDS: found 31900 intra-atom interactions NBONDS: found 31899 intra-atom interactions NBONDS: found 31905 intra-atom interactions NBONDS: found 31911 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31933 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31909 intra-atom interactions NBONDS: found 31896 intra-atom interactions NBONDS: found 31887 intra-atom interactions NBONDS: found 31886 intra-atom interactions NBONDS: found 31901 intra-atom interactions NBONDS: found 31914 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31936 intra-atom interactions NBONDS: found 31933 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31912 intra-atom interactions NBONDS: found 31910 intra-atom interactions NBONDS: found 31911 intra-atom interactions NBONDS: found 31916 intra-atom interactions NBONDS: found 31909 intra-atom interactions NBONDS: found 31914 intra-atom interactions NBONDS: found 31919 intra-atom interactions NBONDS: found 31911 intra-atom interactions NBONDS: found 31920 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31909 intra-atom interactions NBONDS: found 31894 intra-atom interactions NBONDS: found 31913 intra-atom interactions NBONDS: found 31918 intra-atom interactions NBONDS: found 31914 intra-atom interactions NBONDS: found 31918 intra-atom interactions NBONDS: found 31911 intra-atom interactions NBONDS: found 31895 intra-atom interactions NBONDS: found 31882 intra-atom interactions NBONDS: found 31879 intra-atom interactions NBONDS: found 31875 intra-atom interactions NBONDS: found 31878 intra-atom interactions NBONDS: found 31893 intra-atom interactions NBONDS: found 31909 intra-atom interactions NBONDS: found 31919 intra-atom interactions NBONDS: found 31923 intra-atom interactions NBONDS: found 31930 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31918 intra-atom interactions NBONDS: found 31923 intra-atom interactions NBONDS: found 31930 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31917 intra-atom interactions NBONDS: found 31900 intra-atom interactions NBONDS: found 31879 intra-atom interactions NBONDS: found 31867 intra-atom interactions NBONDS: found 31873 intra-atom interactions NBONDS: found 31887 intra-atom interactions NBONDS: found 31912 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31961 intra-atom interactions NBONDS: found 31962 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31954 intra-atom interactions NBONDS: found 31946 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31935 intra-atom interactions NBONDS: found 31928 intra-atom interactions NBONDS: found 31905 intra-atom interactions NBONDS: found 31880 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=41989.311 E(kin)=23226.740 temperature=15219.046 | | Etotal =18762.572 grad(E)=239.778 E(BOND)=12582.615 E(ANGL)=2749.141 | | E(DIHE)=5.414 E(IMPR)=3316.720 E(VDW )=108.681 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.10902 5.15546 24.88971 velocity [A/ps] : 1.20824 -5.63184 -1.75195 ang. mom. [amu A/ps] : 3152.92089 18433.06461 16374.83219 kin. ener. [Kcal/mol] : 23.65386 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 31898 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =8669.773 grad(E)=377.079 E(BOND)=18.028 E(ANGL)=2373.747 | | E(DIHE)=5.408 E(IMPR)=6198.029 E(VDW )=74.561 | ------------------------------------------------------------------------------- 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 ) 0.949 0.980 -0.031 0.957 1000.000 ( 31 CD2 | 31 HD23) 1.056 1.080 -0.024 0.562 1000.000 ( 36 NE | 36 HE ) 0.927 0.980 -0.053 2.821 1000.000 ( 43 NE | 43 HE ) 1.078 0.980 0.098 9.606 1000.000 ( 59 NE | 59 HE ) 0.924 0.980 -0.056 3.143 1000.000 Number of violations greater 0.020: 5 RMS deviation= 0.006 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CD | 17 NE | 17 HE ) 83.280 118.099 -34.819 184.649 500.000 ( 23 CD | 23 NE | 23 HE ) 173.149 118.099 55.050 461.580 500.000 ( 23 HE | 23 NE | 23 CZ ) 59.685 119.249 -59.564 540.375 500.000 ( 36 CD | 36 NE | 36 HE ) 77.055 118.099 -41.043 256.573 500.000 ( 36 HE | 36 NE | 36 CZ ) 130.235 119.249 10.986 18.382 500.000 ( 43 CD | 43 NE | 43 HE ) 82.347 118.099 -35.752 194.680 500.000 ( 59 CD | 59 NE | 59 HE ) 67.910 118.099 -50.189 383.657 500.000 ( 59 HE | 59 NE | 59 CZ ) 161.996 119.249 42.747 278.320 500.000 Number of violations greater 5.000: 8 RMS deviation= 3.650 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_10_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: 21:02:39 on 8-Mar-05 Program stopped at: 21:02:48 on 8-Mar-05 CPU time used: 9.6900 seconds ============================================================