============================================================ | | | 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: 21:04:49 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_3.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_3_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 3 COOR>ATOM 2419 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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 2.452222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.45222 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -0.650111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.650111 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -1.937889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.93789 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 1.173000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.17300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 0.562875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.562875 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -4.681875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.68188 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 0.130500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.130500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -2.663700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.66370 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -7.954000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.95400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 3.273143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.27314 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -1.589714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.58971 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -8.597429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.59743 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 53.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 3.914545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.91455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.803273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.80327 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -12.862000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.8620 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 9.285778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.28578 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -3.955222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.95522 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -9.127833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.12783 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 7.435800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.43580 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -7.987700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.98770 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -8.978500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.97850 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 9.678250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.67825 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -7.925375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.92538 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -5.546625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.54663 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 114.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 10.211000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -12.166600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.1666 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -5.960700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.96070 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 126.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 11.583545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.5835 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -11.204727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.2047 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -9.609000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.60900 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 145.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 15.267500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.2675 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -8.732125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.73213 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -9.818500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.81850 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 14.334600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3346 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -5.408200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.40820 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -11.411600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.4116 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 166.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 11.406800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4068 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -6.620800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.62080 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -11.548800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.5488 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 12.071200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0712 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -8.854000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.85400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -13.771400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.7714 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 180.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 9.851091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.85109 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -7.554364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.55436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -16.327091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.3271 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 199.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 13.979733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9797 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -5.201067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.20107 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -16.784400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.7844 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 15.886214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.8862 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -11.143643 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.1436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -16.035429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.0354 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 18.796625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.7966 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -11.436625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4366 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -20.098500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0985 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 16.490455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4905 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -15.283455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2835 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -20.898000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.8980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 19.771571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.7716 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -14.377714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.3777 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -23.595429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.5954 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 22.221750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.2218 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -14.398125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.3981 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -20.916250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.9163 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 20.447429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.4474 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -15.827143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.8271 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -18.055286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0553 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 22.862143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.8621 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -14.549857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.5499 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -16.016857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.0169 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 324.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 17.856789 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.8568 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -12.515737 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.5157 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -12.004105 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.0041 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 20.829722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8297 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -7.721167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.72117 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -15.003556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.0036 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 20.161000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1610 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.789000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.78900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -10.380818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.3808 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 17.528200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.5282 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -2.021800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.02180 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -12.695100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.6951 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 16.947556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.9476 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -1.306889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.30689 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -16.959444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.9594 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 19.797818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.7978 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 1.301818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.30182 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -16.331182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.3312 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 421.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 22.885300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.8853 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -1.755300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.75530 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -15.352800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.3528 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 20.022273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0223 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -4.758364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.75836 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -18.446818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.4468 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 19.886818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.8868 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -1.405909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.40591 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -21.880273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.8803 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 24.265818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2658 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -0.735091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.735091 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -19.974455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.9745 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 24.465733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.4657 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -6.647867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.64787 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -20.411200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.4112 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 21.368667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.3687 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -5.731222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.73122 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -23.205000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.2050 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 27.684000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.6840 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -1.525143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.52514 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -23.480429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.4804 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 28.311111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.3111 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -6.354667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.35467 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -24.748667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.7487 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 29.412909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.4129 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -6.251091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.25109 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -29.705909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.7059 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 29.523200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.5232 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -10.578700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.5787 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -28.326900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.3269 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 24.336800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.3368 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -10.744067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.7441 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -25.642067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.6421 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 23.724091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.7241 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -7.707000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.70700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -29.295455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.2955 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 27.102091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.1021 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -11.431909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4319 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -32.524636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.5246 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 26.657286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.6573 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -15.815143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.8151 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -28.805429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.8054 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 21.240636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.2406 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -13.114182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1142 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -29.402455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.4025 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 22.461091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.4611 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -14.150091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.1501 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -35.098818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.0988 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 23.689182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.6892 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -18.534455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.5345 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -33.087818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.0878 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 19.694455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.6945 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -18.294545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.2945 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -29.886909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.8869 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 17.512111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.5121 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -17.243111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.2431 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -33.950889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.9509 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 15.026800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.0268 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -14.349100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.3491 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -32.660100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.6601 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 13.402000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.4020 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -11.836909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8369 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -35.581818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.5818 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 14.306750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3068 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -11.892750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8928 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -39.213500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.2135 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 17.090211 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0902 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -9.569579 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.56958 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -43.271316 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -43.2713 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 20.488222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.4882 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -8.276667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.27667 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -39.321222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.3212 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 22.540000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.5400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -4.435091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.43509 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -37.965818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.9658 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 25.028545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.0285 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -7.368545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.36855 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -41.480455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -41.4805 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 22.338727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.3387 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -4.798455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.79845 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -45.276818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.2768 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 22.906143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.9061 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -1.312429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.31243 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -42.797857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -42.7979 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 24.873455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.8735 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 1.905727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.90573 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -40.355909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -40.3559 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 27.144571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.1446 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 2.427714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.42771 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -44.913143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -44.9131 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 27.259857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.2599 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 7.089714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.08971 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -42.856429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -42.8564 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 29.996714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.9967 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 7.847000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.84700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -44.707714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -44.7077 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 31.042600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.0426 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 10.963200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.9632 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -43.307200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -43.3072 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 34.190000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.1900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 12.433700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.4337 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -45.111300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.1113 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 35.875400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.8754 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 15.416400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.4164 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -45.772400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.7724 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 38.752889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.7529 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 17.487556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.4876 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -46.647778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -46.6478 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 38.838632 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.8386 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 23.141368 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.1414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -46.527053 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -46.5271 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 43.294667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.2947 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 23.217667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.2177 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -48.058222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.0582 (real) CNSsolve> CNSsolve> do (x=$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 -HN " and " -10 -LEU -CA " only 0.10 A apart %atoms " -10 -LEU -HD11" and " -10 -LEU -HD21" only 0.07 A apart %atoms " -19 -LEU -HB2 " and " -19 -LEU -HD11" only 0.05 A apart %atoms " -31 -LEU -HD11" and " -31 -LEU -HD22" only 0.09 A apart %atoms " -33 -THR -HB " and " -33 -THR -HG23" only 0.09 A apart %atoms " -45 -LYS -HN " and " -45 -LYS -HE2 " only 0.10 A apart %atoms " -49 -VAL -HG11" and " -49 -VAL -HG22" only 0.04 A apart %atoms " -49 -VAL -HG12" and " -49 -VAL -HG13" only 0.02 A apart %atoms " -53 -SER -HN " and " -53 -SER -HB1 " only 0.09 A apart %atoms " -67 -VAL -HN " and " -67 -VAL -OT2 " only 0.06 A apart NBONDS: found 39477 intra-atom interactions NBONDS: found 10 nonbonded violations %atoms " -38 -LYS -HE1 " and " -38 -LYS -HZ1 " only 0.08 A apart NBONDS: found 36840 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 34918 intra-atom interactions NBONDS: found 32899 intra-atom interactions NBONDS: found 32771 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =280087.217 grad(E)=592.082 E(BOND)=44829.069 E(ANGL)=134211.499 | | E(VDW )=101046.648 | ------------------------------------------------------------------------------- NBONDS: found 32917 intra-atom interactions NBONDS: found 32748 intra-atom interactions NBONDS: found 32698 intra-atom interactions NBONDS: found 32860 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =90095.218 grad(E)=333.192 E(BOND)=13374.450 E(ANGL)=30220.736 | | E(VDW )=46500.032 | ------------------------------------------------------------------------------- NBONDS: found 32912 intra-atom interactions NBONDS: found 32890 intra-atom interactions NBONDS: found 32869 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =79887.971 grad(E)=307.859 E(BOND)=13163.971 E(ANGL)=24629.376 | | E(VDW )=42094.624 | ------------------------------------------------------------------------------- NBONDS: found 32922 intra-atom interactions NBONDS: found 32929 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =76253.278 grad(E)=303.967 E(BOND)=12367.899 E(ANGL)=23084.015 | | E(VDW )=40801.364 | ------------------------------------------------------------------------------- NBONDS: found 32925 intra-atom interactions NBONDS: found 32952 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0005 ----------------------- | Etotal =74534.398 grad(E)=302.810 E(BOND)=12405.114 E(ANGL)=21996.849 | | E(VDW )=40132.435 | ------------------------------------------------------------------------------- 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)=322587.566 E(kin)=475.307 temperature=311.439 | | Etotal =322112.259 grad(E)=794.542 E(BOND)=12405.114 E(ANGL)=21996.849 | | E(IMPR)=287710.296 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=202759.715 E(kin)=35753.985 temperature=23427.374 | | Etotal =167005.731 grad(E)=455.554 E(BOND)=23328.199 E(ANGL)=60747.536 | | E(IMPR)=82929.996 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.70418 -5.54335 -25.37849 velocity [A/ps] : 2.79701 -2.21193 -0.47270 ang. mom. [amu A/ps] : 93030.31047 231287.08097 215217.77945 kin. ener. [Kcal/mol] : 158.33973 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 1536 NBONDS: found 32710 intra-atom interactions NBONDS: found 32748 intra-atom interactions NBONDS: found 32744 intra-atom interactions NBONDS: found 32675 intra-atom interactions NBONDS: found 32687 intra-atom interactions NBONDS: found 32707 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =147793.175 grad(E)=441.289 E(BOND)=24123.930 E(ANGL)=36378.773 | | E(IMPR)=63952.033 E(VDW )=23338.439 | ------------------------------------------------------------------------------- NBONDS: found 32752 intra-atom interactions NBONDS: found 32837 intra-atom interactions NBONDS: found 32835 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =100525.573 grad(E)=277.156 E(BOND)=11577.943 E(ANGL)=16013.057 | | E(IMPR)=46717.219 E(VDW )=26217.354 | ------------------------------------------------------------------------------- NBONDS: found 32886 intra-atom interactions NBONDS: found 32850 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =91084.963 grad(E)=275.571 E(BOND)=11478.115 E(ANGL)=13988.163 | | E(IMPR)=40347.551 E(VDW )=25271.134 | ------------------------------------------------------------------------------- NBONDS: found 32877 intra-atom interactions NBONDS: found 32891 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =83361.333 grad(E)=276.044 E(BOND)=11671.349 E(ANGL)=13339.445 | | E(IMPR)=33731.206 E(VDW )=24619.333 | ------------------------------------------------------------------------------- NBONDS: found 32866 intra-atom interactions NBONDS: found 32883 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =75667.081 grad(E)=275.624 E(BOND)=11323.431 E(ANGL)=10777.151 | | E(IMPR)=29301.177 E(VDW )=24265.322 | ------------------------------------------------------------------------------- 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)=76146.635 E(kin)=479.554 temperature=314.222 | | Etotal =75667.081 grad(E)=275.624 E(BOND)=11323.431 E(ANGL)=10777.151 | | E(IMPR)=29301.177 E(VDW )=24265.322 | ------------------------------------------------------------------------------- NBONDS: found 32835 intra-atom interactions NBONDS: found 32835 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=74257.508 E(kin)=1095.776 temperature=717.994 | | Etotal =73161.732 grad(E)=273.934 E(BOND)=11465.705 E(ANGL)=10044.079 | | E(IMPR)=27581.942 E(VDW )=24070.006 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.69894 -5.53659 -25.38391 velocity [A/ps] : 0.04608 -0.03235 -0.04182 ang. mom. [amu A/ps] : 36900.14707 -31806.10521 11568.14534 kin. ener. [Kcal/mol] : 0.06019 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 31680 intra-atom interactions NBONDS: found 32045 intra-atom interactions NBONDS: found 32009 intra-atom interactions NBONDS: found 32007 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =31847.598 grad(E)=520.585 E(BOND)=1752.726 E(ANGL)=7461.245 | | E(IMPR)=22632.572 E(VDW )=1.054 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =25679.239 grad(E)=109.667 E(BOND)=2066.769 E(ANGL)=8825.060 | | E(IMPR)=14785.450 E(VDW )=1.960 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =25679.234 grad(E)=109.667 E(BOND)=2066.768 E(ANGL)=8825.055 | | E(IMPR)=14785.451 E(VDW )=1.960 | ------------------------------------------------------------------------------- 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)=26148.846 E(kin)=469.612 temperature=307.708 | | Etotal =25679.234 grad(E)=109.667 E(BOND)=2066.768 E(ANGL)=8825.055 | | E(IMPR)=14785.451 E(VDW )=1.960 | ------------------------------------------------------------------------------- NBONDS: found 32001 intra-atom interactions NBONDS: found 31983 intra-atom interactions NBONDS: found 31942 intra-atom interactions NBONDS: found 31951 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31976 intra-atom interactions NBONDS: found 31967 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31937 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31969 intra-atom interactions NBONDS: found 31996 intra-atom interactions NBONDS: found 32045 intra-atom interactions NBONDS: found 32028 intra-atom interactions NBONDS: found 32004 intra-atom interactions NBONDS: found 32016 intra-atom interactions NBONDS: found 32027 intra-atom interactions NBONDS: found 31988 intra-atom interactions NBONDS: found 31952 intra-atom interactions NBONDS: found 31938 intra-atom interactions NBONDS: found 31962 intra-atom interactions NBONDS: found 31986 intra-atom interactions NBONDS: found 32003 intra-atom interactions NBONDS: found 32005 intra-atom interactions NBONDS: found 31985 intra-atom interactions NBONDS: found 31982 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 32006 intra-atom interactions NBONDS: found 32004 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31981 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 32022 intra-atom interactions NBONDS: found 32020 intra-atom interactions NBONDS: found 31994 intra-atom interactions NBONDS: found 31970 intra-atom interactions NBONDS: found 31961 intra-atom interactions NBONDS: found 31975 intra-atom interactions NBONDS: found 32006 intra-atom interactions NBONDS: found 32017 intra-atom interactions NBONDS: found 32008 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 31980 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 32018 intra-atom interactions NBONDS: found 32017 intra-atom interactions NBONDS: found 32021 intra-atom interactions NBONDS: found 32025 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=7540.668 E(kin)=1170.332 temperature=766.846 | | Etotal =6370.335 grad(E)=121.868 E(BOND)=1507.580 E(ANGL)=2479.496 | | E(IMPR)=2365.655 E(VDW )=17.605 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.70306 -5.53525 -25.39227 velocity [A/ps] : -0.17096 -0.12497 -0.35869 ang. mom. [amu A/ps] : 34386.36740 -954.03829 6717.92245 kin. ener. [Kcal/mol] : 2.12315 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 32027 intra-atom interactions NBONDS: found 32008 intra-atom interactions NBONDS: found 32003 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =3567.643 grad(E)=78.204 E(BOND)=24.991 E(ANGL)=2012.869 | | E(DIHE)=35.523 E(IMPR)=1431.397 E(VDW )=62.863 | ------------------------------------------------------------------------------- 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)=4010.868 E(kin)=443.225 temperature=290.418 | | Etotal =3567.643 grad(E)=78.204 E(BOND)=24.991 E(ANGL)=2012.869 | | E(DIHE)=35.523 E(IMPR)=1431.397 E(VDW )=62.863 | ------------------------------------------------------------------------------- NBONDS: found 32002 intra-atom interactions NBONDS: found 31999 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31962 intra-atom interactions NBONDS: found 31957 intra-atom interactions NBONDS: found 31979 intra-atom interactions NBONDS: found 31979 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 32008 intra-atom interactions NBONDS: found 32007 intra-atom interactions NBONDS: found 31985 intra-atom interactions NBONDS: found 31962 intra-atom interactions NBONDS: found 31949 intra-atom interactions NBONDS: found 31919 intra-atom interactions NBONDS: found 31923 intra-atom interactions NBONDS: found 31927 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31973 intra-atom interactions NBONDS: found 31983 intra-atom interactions NBONDS: found 31998 intra-atom interactions NBONDS: found 32001 intra-atom interactions NBONDS: found 31994 intra-atom interactions NBONDS: found 31988 intra-atom interactions NBONDS: found 31989 intra-atom interactions NBONDS: found 31991 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31934 intra-atom interactions NBONDS: found 31910 intra-atom interactions NBONDS: found 31920 intra-atom interactions NBONDS: found 31934 intra-atom interactions NBONDS: found 31942 intra-atom interactions NBONDS: found 31960 intra-atom interactions NBONDS: found 31961 intra-atom interactions NBONDS: found 31955 intra-atom interactions NBONDS: found 31962 intra-atom interactions NBONDS: found 31963 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31972 intra-atom interactions NBONDS: found 31993 intra-atom interactions NBONDS: found 31996 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31973 intra-atom interactions NBONDS: found 31959 intra-atom interactions NBONDS: found 31953 intra-atom interactions NBONDS: found 31944 intra-atom interactions NBONDS: found 31933 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31949 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31982 intra-atom interactions NBONDS: found 31994 intra-atom interactions NBONDS: found 32000 intra-atom interactions NBONDS: found 31986 intra-atom interactions NBONDS: found 31967 intra-atom interactions NBONDS: found 31959 intra-atom interactions NBONDS: found 31965 intra-atom interactions NBONDS: found 31951 intra-atom interactions NBONDS: found 31951 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31936 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31932 intra-atom interactions NBONDS: found 31949 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 31995 intra-atom interactions NBONDS: found 31996 intra-atom interactions NBONDS: found 31990 intra-atom interactions NBONDS: found 31980 intra-atom interactions NBONDS: found 31963 intra-atom interactions NBONDS: found 31952 intra-atom interactions NBONDS: found 31944 intra-atom interactions NBONDS: found 31929 intra-atom interactions NBONDS: found 31925 intra-atom interactions NBONDS: found 31913 intra-atom interactions NBONDS: found 31907 intra-atom interactions NBONDS: found 31910 intra-atom interactions NBONDS: found 31928 intra-atom interactions NBONDS: found 31955 intra-atom interactions NBONDS: found 31974 intra-atom interactions NBONDS: found 31983 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31988 intra-atom interactions NBONDS: found 31975 intra-atom interactions NBONDS: found 31967 intra-atom interactions NBONDS: found 31957 intra-atom interactions NBONDS: found 31957 intra-atom interactions NBONDS: found 31946 intra-atom interactions NBONDS: found 31942 intra-atom interactions NBONDS: found 31929 intra-atom interactions NBONDS: found 31917 intra-atom interactions NBONDS: found 31904 intra-atom interactions NBONDS: found 31902 intra-atom interactions NBONDS: found 31907 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31954 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 31983 intra-atom interactions NBONDS: found 32004 intra-atom interactions NBONDS: found 32003 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31969 intra-atom interactions NBONDS: found 31945 intra-atom interactions NBONDS: found 31933 intra-atom interactions NBONDS: found 31920 intra-atom interactions NBONDS: found 31901 intra-atom interactions NBONDS: found 31889 intra-atom interactions NBONDS: found 31886 intra-atom interactions NBONDS: found 31889 intra-atom interactions NBONDS: found 31909 intra-atom interactions NBONDS: found 31929 intra-atom interactions NBONDS: found 31963 intra-atom interactions NBONDS: found 31998 intra-atom interactions NBONDS: found 32008 intra-atom interactions NBONDS: found 32021 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 31982 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31923 intra-atom interactions NBONDS: found 31907 intra-atom interactions NBONDS: found 31900 intra-atom interactions NBONDS: found 31898 intra-atom interactions NBONDS: found 31904 intra-atom interactions NBONDS: found 31919 intra-atom interactions NBONDS: found 31942 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31985 intra-atom interactions NBONDS: found 31987 intra-atom interactions NBONDS: found 31980 intra-atom interactions NBONDS: found 31986 intra-atom interactions NBONDS: found 31975 intra-atom interactions NBONDS: found 31963 intra-atom interactions NBONDS: found 31956 intra-atom interactions NBONDS: found 31959 intra-atom interactions NBONDS: found 31961 intra-atom interactions NBONDS: found 31953 intra-atom interactions NBONDS: found 31944 intra-atom interactions NBONDS: found 31927 intra-atom interactions NBONDS: found 31920 intra-atom interactions NBONDS: found 31927 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31972 intra-atom interactions NBONDS: found 31970 intra-atom interactions NBONDS: found 31968 intra-atom interactions NBONDS: found 31955 intra-atom interactions %atoms " -43 -ARG -HE " and " -43 -ARG -HH11" only 0.08 A apart NBONDS: found 31941 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 31924 intra-atom interactions NBONDS: found 31894 intra-atom interactions NBONDS: found 31884 intra-atom interactions NBONDS: found 31900 intra-atom interactions NBONDS: found 31919 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31974 intra-atom interactions NBONDS: found 31994 intra-atom interactions NBONDS: found 32001 intra-atom interactions NBONDS: found 31999 intra-atom interactions NBONDS: found 31993 intra-atom interactions NBONDS: found 31978 intra-atom interactions NBONDS: found 31968 intra-atom interactions NBONDS: found 31947 intra-atom interactions NBONDS: found 31930 intra-atom interactions NBONDS: found 31925 intra-atom interactions NBONDS: found 31917 intra-atom interactions NBONDS: found 31922 intra-atom interactions NBONDS: found 31938 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31996 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 32003 intra-atom interactions NBONDS: found 31995 intra-atom interactions NBONDS: found 31970 intra-atom interactions NBONDS: found 31969 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31955 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31949 intra-atom interactions NBONDS: found 31967 intra-atom interactions NBONDS: found 31972 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31967 intra-atom interactions NBONDS: found 31957 intra-atom interactions NBONDS: found 31952 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31936 intra-atom interactions NBONDS: found 31951 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31954 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31962 intra-atom interactions NBONDS: found 31978 intra-atom interactions NBONDS: found 31988 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 31987 intra-atom interactions NBONDS: found 31973 intra-atom interactions NBONDS: found 31975 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 31973 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31962 intra-atom interactions NBONDS: found 31969 intra-atom interactions NBONDS: found 31989 intra-atom interactions NBONDS: found 31987 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31952 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31918 intra-atom interactions NBONDS: found 31915 intra-atom interactions NBONDS: found 31922 intra-atom interactions NBONDS: found 31937 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31981 intra-atom interactions NBONDS: found 31989 intra-atom interactions NBONDS: found 31986 intra-atom interactions NBONDS: found 31975 intra-atom interactions %atoms " -17 -ARG -HE " and " -24 -TYR -CE1 " only 0.07 A apart NBONDS: found 31973 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 31957 intra-atom interactions NBONDS: found 31955 intra-atom interactions NBONDS: found 31946 intra-atom interactions NBONDS: found 31932 intra-atom interactions NBONDS: found 31938 intra-atom interactions NBONDS: found 31929 intra-atom interactions NBONDS: found 31930 intra-atom interactions NBONDS: found 31906 intra-atom interactions NBONDS: found 31894 intra-atom interactions NBONDS: found 31900 intra-atom interactions NBONDS: found 31915 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31939 intra-atom interactions NBONDS: found 31937 intra-atom interactions NBONDS: found 31948 intra-atom interactions NBONDS: found 31956 intra-atom interactions NBONDS: found 31959 intra-atom interactions NBONDS: found 31960 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31961 intra-atom interactions NBONDS: found 31947 intra-atom interactions NBONDS: found 31937 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31914 intra-atom interactions NBONDS: found 31916 intra-atom interactions NBONDS: found 31917 intra-atom interactions NBONDS: found 31924 intra-atom interactions NBONDS: found 31928 intra-atom interactions NBONDS: found 31919 intra-atom interactions NBONDS: found 31905 intra-atom interactions NBONDS: found 31904 intra-atom interactions NBONDS: found 31906 intra-atom interactions NBONDS: found 31911 intra-atom interactions NBONDS: found 31920 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31937 intra-atom interactions NBONDS: found 31953 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31959 intra-atom interactions NBONDS: found 31960 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31973 intra-atom interactions NBONDS: found 31985 intra-atom interactions NBONDS: found 32004 intra-atom interactions NBONDS: found 31995 intra-atom interactions NBONDS: found 31988 intra-atom interactions NBONDS: found 31972 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31941 intra-atom interactions NBONDS: found 31935 intra-atom interactions NBONDS: found 31937 intra-atom interactions NBONDS: found 31937 intra-atom interactions NBONDS: found 31936 intra-atom interactions NBONDS: found 31934 intra-atom interactions NBONDS: found 31929 intra-atom interactions NBONDS: found 31947 intra-atom interactions NBONDS: found 31954 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31986 intra-atom interactions NBONDS: found 31996 intra-atom interactions NBONDS: found 32001 intra-atom interactions NBONDS: found 31978 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31904 intra-atom interactions NBONDS: found 31877 intra-atom interactions NBONDS: found 31878 intra-atom interactions NBONDS: found 31892 intra-atom interactions NBONDS: found 31912 intra-atom interactions NBONDS: found 31920 intra-atom interactions NBONDS: found 31913 intra-atom interactions NBONDS: found 31915 intra-atom interactions NBONDS: found 31920 intra-atom interactions NBONDS: found 31931 intra-atom interactions NBONDS: found 31942 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31988 intra-atom interactions NBONDS: found 31992 intra-atom interactions NBONDS: found 31978 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31942 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31915 intra-atom interactions NBONDS: found 31923 intra-atom interactions NBONDS: found 31927 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31985 intra-atom interactions NBONDS: found 31992 intra-atom interactions NBONDS: found 32000 intra-atom interactions NBONDS: found 32006 intra-atom interactions NBONDS: found 31990 intra-atom interactions NBONDS: found 31979 intra-atom interactions NBONDS: found 31965 intra-atom interactions NBONDS: found 31927 intra-atom interactions NBONDS: found 31903 intra-atom interactions NBONDS: found 31872 intra-atom interactions NBONDS: found 31870 intra-atom interactions NBONDS: found 31873 intra-atom interactions NBONDS: found 31898 intra-atom interactions NBONDS: found 31933 intra-atom interactions NBONDS: found 31970 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 32005 intra-atom interactions NBONDS: found 32006 intra-atom interactions NBONDS: found 32004 intra-atom interactions NBONDS: found 31987 intra-atom interactions NBONDS: found 31974 intra-atom interactions NBONDS: found 31964 intra-atom interactions NBONDS: found 31949 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31907 intra-atom interactions NBONDS: found 31899 intra-atom interactions NBONDS: found 31903 intra-atom interactions NBONDS: found 31904 intra-atom interactions NBONDS: found 31925 intra-atom interactions NBONDS: found 31952 intra-atom interactions NBONDS: found 31959 intra-atom interactions NBONDS: found 31967 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31938 intra-atom interactions NBONDS: found 31932 intra-atom interactions NBONDS: found 31933 intra-atom interactions NBONDS: found 31940 intra-atom interactions NBONDS: found 31951 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31956 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31967 intra-atom interactions NBONDS: found 31966 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 32002 intra-atom interactions NBONDS: found 32008 intra-atom interactions NBONDS: found 32017 intra-atom interactions NBONDS: found 32000 intra-atom interactions NBONDS: found 31987 intra-atom interactions NBONDS: found 31956 intra-atom interactions NBONDS: found 31937 intra-atom interactions NBONDS: found 31917 intra-atom interactions NBONDS: found 31905 intra-atom interactions NBONDS: found 31902 intra-atom interactions NBONDS: found 31897 intra-atom interactions NBONDS: found 31897 intra-atom interactions NBONDS: found 31899 intra-atom interactions NBONDS: found 31907 intra-atom interactions NBONDS: found 31918 intra-atom interactions NBONDS: found 31932 intra-atom interactions NBONDS: found 31947 intra-atom interactions NBONDS: found 31972 intra-atom interactions NBONDS: found 31978 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31995 intra-atom interactions NBONDS: found 31995 intra-atom interactions NBONDS: found 31989 intra-atom interactions NBONDS: found 31973 intra-atom interactions NBONDS: found 31961 intra-atom interactions NBONDS: found 31941 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31908 intra-atom interactions NBONDS: found 31910 intra-atom interactions NBONDS: found 31912 intra-atom interactions NBONDS: found 31913 intra-atom interactions NBONDS: found 31916 intra-atom interactions NBONDS: found 31920 intra-atom interactions NBONDS: found 31926 intra-atom interactions NBONDS: found 31936 intra-atom interactions NBONDS: found 31947 intra-atom interactions NBONDS: found 31967 intra-atom interactions NBONDS: found 31988 intra-atom interactions NBONDS: found 31989 intra-atom interactions NBONDS: found 31983 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31983 intra-atom interactions NBONDS: found 31965 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31942 intra-atom interactions NBONDS: found 31945 intra-atom interactions NBONDS: found 31949 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31955 intra-atom interactions NBONDS: found 31959 intra-atom interactions NBONDS: found 31976 intra-atom interactions NBONDS: found 32000 intra-atom interactions NBONDS: found 32006 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 31978 intra-atom interactions NBONDS: found 31960 intra-atom interactions NBONDS: found 31944 intra-atom interactions NBONDS: found 31918 intra-atom interactions NBONDS: found 31912 intra-atom interactions NBONDS: found 31913 intra-atom interactions NBONDS: found 31934 intra-atom interactions NBONDS: found 31945 intra-atom interactions NBONDS: found 31969 intra-atom interactions NBONDS: found 31975 intra-atom interactions NBONDS: found 31986 intra-atom interactions NBONDS: found 31995 intra-atom interactions NBONDS: found 32001 intra-atom interactions NBONDS: found 32014 intra-atom interactions NBONDS: found 32013 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 31968 intra-atom interactions NBONDS: found 31949 intra-atom interactions NBONDS: found 31935 intra-atom interactions NBONDS: found 31921 intra-atom interactions NBONDS: found 31929 intra-atom interactions NBONDS: found 31935 intra-atom interactions NBONDS: found 31950 intra-atom interactions NBONDS: found 31963 intra-atom interactions NBONDS: found 31978 intra-atom interactions NBONDS: found 31997 intra-atom interactions NBONDS: found 32015 intra-atom interactions NBONDS: found 32014 intra-atom interactions NBONDS: found 32000 intra-atom interactions NBONDS: found 31984 intra-atom interactions NBONDS: found 31974 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=35286.455 E(kin)=14108.626 temperature=9244.510 | | Etotal =21177.830 grad(E)=291.432 E(BOND)=13576.188 E(ANGL)=2556.231 | | E(DIHE)=1.907 E(IMPR)=5005.875 E(VDW )=37.629 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.98640 -3.91638 -26.51867 velocity [A/ps] : -2.57753 1.49554 -3.05500 ang. mom. [amu A/ps] : 583.24643 -7495.32371 21508.36573 kin. ener. [Kcal/mol] : 11.88563 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 31963 intra-atom interactions NBONDS: found 31778 intra-atom interactions NBONDS: found 31965 intra-atom interactions NBONDS: found 31958 intra-atom interactions NBONDS: found 31977 intra-atom interactions NBONDS: found 32014 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =4319.604 grad(E)=77.584 E(BOND)=299.593 E(ANGL)=3172.035 | | E(DIHE)=1.917 E(IMPR)=746.592 E(VDW )=99.468 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> print thres=0.02 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 NE | 17 HE ) 1.265 0.980 0.285 81.087 1000.000 ( 23 NE | 23 HE ) 1.122 0.980 0.142 20.050 1000.000 ( 36 NE | 36 HE ) 1.012 0.980 0.032 1.034 1000.000 ( 43 NE | 43 HE ) 1.103 0.980 0.123 15.115 1000.000 ( 59 NE | 59 HE ) 1.406 0.980 0.426 181.587 1000.000 Number of violations greater 0.020: 5 RMS deviation= 0.024 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CD | 17 NE | 17 HE ) 68.038 118.099 -50.061 381.703 500.000 ( 17 HE | 17 NE | 17 CZ ) 161.390 119.249 42.142 270.486 500.000 ( 23 CD | 23 NE | 23 HE ) 68.746 118.099 -49.353 370.974 500.000 ( 23 HE | 23 NE | 23 CZ ) 156.301 119.249 37.052 209.093 500.000 ( 36 CD | 36 NE | 36 HE ) 77.008 118.099 -41.091 257.168 500.000 ( 36 HE | 36 NE | 36 CZ ) 157.778 119.249 38.529 226.096 500.000 ( 43 CD | 43 NE | 43 HE ) 68.250 118.099 -49.849 378.476 500.000 ( 43 HE | 43 NE | 43 CZ ) 165.465 119.249 46.216 325.317 500.000 ( 59 CD | 59 NE | 59 HE ) 64.200 118.099 -53.899 442.475 500.000 ( 59 HE | 59 NE | 59 CZ ) 160.428 119.249 41.179 258.274 500.000 Number of violations greater 5.000: 10 RMS deviation= 4.219 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_3_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 667548 current use = 0 bytes HEAP: maximum overhead = 744 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 667548 bytes Maximum dynamic memory overhead: 744 bytes Program started at: 21:04:49 on 8-Mar-05 Program stopped at: 21:05:00 on 8-Mar-05 CPU time used: 10.5000 seconds ============================================================