============================================================
| |
| 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: 23:03:31 on 23-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_13.pdb";
DEFINE>
DEFINE>{* output coordinate file *}
DEFINE>{===>} coordinate_outfile="1xxx_13_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 23-03-2005
COOR>REMARK model 13
COOR>ATOM 1450 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 $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = 2.302556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.30256 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -0.698778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.698778 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -1.985222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.98522 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = 1.302375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 1.30238 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = 0.708000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.708000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = -4.687875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.68788 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -0.762700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.762700 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -2.387600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.38760 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -7.590800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.59080 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 43.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = 2.984429
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.98443 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -1.234571
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.23457 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -8.690429
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.69043 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 1.477909
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 1.47791 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -1.993273
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.99327 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -12.904364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.9044 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1042
SHOW: average of selected elements = 6.364278
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.36428 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1042
SHOW: average of selected elements = -0.870056
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.870056 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1042
SHOW: average of selected elements = -11.106389
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.1064 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 7.692200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.69220 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -6.071700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.07170 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -12.166500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.1665 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = 10.814375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.8144 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = -5.566125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.56613 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = -9.694125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.69413 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 114.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 11.740000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.7400 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -9.655200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.65520 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -10.481300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.4813 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 11.720182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.7202 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -8.461727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.46173 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -14.534455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.5345 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = 14.648875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.6489 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = -5.657625
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.65763 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = -15.867125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.8671 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = 13.213600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.2136 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = -2.258800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.25880 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = -16.259600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.2596 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = 10.348000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.3480 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = -3.046000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.04600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = -15.635000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.6350 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = 9.743400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.74340 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = -4.190200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.19020 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = -18.391400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.3914 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 7.689455
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.68945 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -1.137364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.13736 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -18.948273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.9483 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 15 atoms have been selected out of 1042
SHOW: average of selected elements = 11.077067
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.0771 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1042
SHOW: average of selected elements = 0.859000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.859000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1042
SHOW: average of selected elements = -20.121467
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.1215 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = 10.484714
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.4847 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = -3.235071
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.23507 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = -23.278571
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.2786 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 241.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = 13.906375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.9064 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = -3.161125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.16113 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = -27.724875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.7249 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 10.864727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.8647 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -5.457273
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.45727 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -29.458000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.4580 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 270.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = 14.079000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.0790 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -4.689571
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.68957 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -32.540857
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -32.5409 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 280.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = 16.821750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.8218 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = -5.667250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.66725 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = -30.361875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -30.3619 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = 14.854571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.8546 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -7.984286
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.98429 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -28.329143
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.3291 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 300.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = 18.351643
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.3516 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = -7.512786
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.51279 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = -26.043286
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.0433 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 324.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1042
SHOW: average of selected elements = 14.114684
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.1147 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1042
SHOW: average of selected elements = -7.280000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.28000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1042
SHOW: average of selected elements = -20.820632
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.8206 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1042
SHOW: average of selected elements = 17.320056
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.3201 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1042
SHOW: average of selected elements = -1.679222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.67922 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1042
SHOW: average of selected elements = -22.346722
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.3467 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 17.814727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.8147 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -0.393091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.393091 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -16.538182
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.5382 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 15.006600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.0066 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 2.781200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.78120 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -17.593200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.5932 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = 13.434000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.4340 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = 4.745222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.74522 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -20.925000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.9250 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 16.507727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.5077 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 7.056455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 7.05645 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -20.220636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.2206 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 19.211100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.2111 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 3.651800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.65180 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -20.949300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.9493 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 15.694818
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.6948 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 1.978364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.97836 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -24.441364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.4414 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 14.930909
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.9309 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 6.964091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.96409 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -25.907182
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.9072 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 19.894182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.8942 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 6.283636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.28364 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -25.474818
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.4748 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 15 atoms have been selected out of 1042
SHOW: average of selected elements = 19.365800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.3658 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1042
SHOW: average of selected elements = 1.017467
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.01747 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1042
SHOW: average of selected elements = -28.177867
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.1779 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1042
SHOW: average of selected elements = 15.500778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.5008 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1042
SHOW: average of selected elements = 2.974389
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.97439 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1042
SHOW: average of selected elements = -29.514444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.5144 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = 21.251214
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.2512 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = 7.987071
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 7.98707 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = -30.017286
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -30.0173 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = 21.968778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.9688 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = 3.268444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.26844 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -33.180111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -33.1801 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 562.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 21.020273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.0203 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 6.597727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.59773 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -37.349636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -37.3496 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 22.136700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.1367 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 1.501100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.50110 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -38.408600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -38.4086 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 15 atoms have been selected out of 1042
SHOW: average of selected elements = 18.062867
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.0629 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1042
SHOW: average of selected elements = -0.212333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.212333 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1042
SHOW: average of selected elements = -34.311000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -34.3110 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 15.785909
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.7859 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 4.077727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.07773 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -35.808364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -35.8084 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 635.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 17.832545
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.8325 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 2.481364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.48136 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -41.309273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -41.3093 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = 18.217000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.2170 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = -3.142214
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.14221 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = -39.931857
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -39.9319 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 13.484727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.4847 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -0.718364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.718364 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -37.220273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -37.2203 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 12.160818
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.1608 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 2.102455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.10245 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -42.168091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -42.1681 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 14.224273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.2243 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -1.691364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.69136 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -44.123091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -44.1231 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 12.260636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.2606 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -4.994818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.99482 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -40.558364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -40.5584 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = 8.998889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.99889 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -1.945556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.94556 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -41.116333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -41.1163 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 7.737900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.73790 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 0.466600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.466600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -44.383100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -44.3831 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 5.371091
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 5.37109 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 3.059182
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.05918 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -41.320909
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -41.3209 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = 4.034250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.03425 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = 0.059375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.593750E-01 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1042
SHOW: average of selected elements = -38.806875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -38.8069 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 19 atoms have been selected out of 1042
SHOW: average of selected elements = -1.022895
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.02289 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1042
SHOW: average of selected elements = 2.562368
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.56237 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1042
SHOW: average of selected elements = -39.467526
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -39.4675 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = 2.287222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.28722 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = 5.832667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.83267 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -35.971778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -35.9718 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 846.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 0.665455
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.665455 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 9.427909
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 9.42791 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -33.177909
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -33.1779 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 0.224182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.224182 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 10.468818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.4688 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -38.580091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -38.5801 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -3.807273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.80727 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 8.925545
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.92555 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -37.941818
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -37.9418 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 893.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -4.604857
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.60486 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = 8.128286
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.12829 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -33.845571
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -33.8456 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -8.793636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.79364 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = 8.104545
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.10455 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1042
SHOW: average of selected elements = -31.073091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.0731 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 918.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = -7.331571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.33157 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = 13.318714
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 13.3187 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1042
SHOW: average of selected elements = -34.475357
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -34.4754 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -8.593286
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.59329 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = 12.999000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 12.9990 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -28.813286
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.8133 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -6.463429
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -6.46343 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = 14.675714
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 14.6757 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1042
SHOW: average of selected elements = -26.577000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.5770 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = -9.430800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -9.43080 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = 16.108400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 16.1084 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = -25.479200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.4792 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -10.343700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -10.3437 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = 19.720000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 19.7200 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1042
SHOW: average of selected elements = -25.582900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.5829 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = -11.591400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -11.5914 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = 21.768800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 21.7688 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1042
SHOW: average of selected elements = -22.731000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.7310 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -13.742111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -13.7421 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = 24.157333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 24.1573 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -24.722778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.7228 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 19 atoms have been selected out of 1042
SHOW: average of selected elements = -19.076000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -19.0760 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1042
SHOW: average of selected elements = 25.542263
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 25.5423 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1042
SHOW: average of selected elements = -22.777263
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.7773 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -19.030444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -19.0304 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = 24.772556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 24.7726 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1042
SHOW: average of selected elements = -19.569778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.5698 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1042
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1042
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1042
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
CNSsolve> evaluate ($ave_x=$result)
CNSsolve> show ave(y) (byres(id $id) and known)
CNSsolve> evaluate ($ave_y=$result)
CNSsolve> show ave(z) (byres(id $id) and known)
CNSsolve> evaluate ($ave_z=$result)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
CNSsolve>
CNSsolve> end loop avco
CNSsolve>
CNSsolve> do (x=x+random(2.0)) (store1)
SELRPN: 512 atoms have been selected out of 1042
CNSsolve> do (y=y+random(2.0)) (store1)
SELRPN: 512 atoms have been selected out of 1042
CNSsolve> do (z=z+random(2.0)) (store1)
SELRPN: 512 atoms have been selected out of 1042
CNSsolve>
CNSsolve> {- start parameter for the side chain building -}
CNSsolve> parameter
PARRDR> nbonds
NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1.
NBDSET> rexp=2 irexp=2 inhibit=0.25
NBDSET> end
PARRDR> end
CNSsolve>
CNSsolve> {- Friction coefficient, in 1/ps. -}
CNSsolve> do (fbeta=100) (store1)
SELRPN: 512 atoms have been selected out of 1042
CNSsolve>
CNSsolve> evaluate ($bath=300.0)
EVALUATE: symbol $BATH set to 300.000 (real)
CNSsolve> evaluate ($nstep=500)
EVALUATE: symbol $NSTEP set to 500.000 (real)
CNSsolve> evaluate ($timestep=0.0005)
EVALUATE: symbol $TIMESTEP set to 0.500000E-03 (real)
CNSsolve>
CNSsolve> do (refy=mass) (store1)
SELRPN: 512 atoms have been selected out of 1042
CNSsolve>
CNSsolve> do (mass=20) (store1)
SELRPN: 512 atoms have been selected out of 1042
CNSsolve>
CNSsolve> igroup interaction
SELRPN> (store1) (store1 or known)
SELRPN: 512 atoms have been selected out of 1042
SELRPN: 1042 atoms have been selected out of 1042
IGROup> end
CNSsolve>
CNSsolve> {- turn on initial energy terms -}
CNSsolve> flags exclude * include bond angle vdw end
CNSsolve>
CNSsolve> minimize powell nstep=50 nprint=10 end
POWELL: number of degrees of freedom= 1536
NBONDS: generating intra-molecular exclusion list with mode=-2
MAKINB: mode -2 found 512 exclusions and 0 interactions(1-4)
%atoms " -10 -LEU -HD11" and " -10 -LEU -HD21" only 0.07 A apart
%atoms " -19 -LEU -HB2 " and " -19 -LEU -HD11" only 0.05 A apart
%atoms " -31 -LEU -HD11" and " -31 -LEU -HD22" only 0.09 A apart
%atoms " -33 -THR -HB " and " -33 -THR -HG23" only 0.09 A apart
%atoms " -45 -LYS -HN " and " -45 -LYS -HE2 " only 0.10 A apart
%atoms " -49 -VAL -HG11" and " -49 -VAL -HG22" only 0.04 A apart
%atoms " -49 -VAL -HG12" and " -49 -VAL -HG13" only 0.02 A apart
%atoms " -53 -SER -HN " and " -53 -SER -HB1 " only 0.09 A apart
%atoms " -67 -VAL -HN " and " -67 -VAL -OT2 " only 0.06 A apart
NBONDS: found 39711 intra-atom interactions
NBONDS: found 9 nonbonded violations
NBONDS: found 36750 intra-atom interactions
NBONDS: found 34458 intra-atom interactions
NBONDS: found 32341 intra-atom interactions
NBONDS: found 32434 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =273737.431 grad(E)=585.556 E(BOND)=46478.077 E(ANGL)=129244.313 |
| E(VDW )=98015.042 |
-------------------------------------------------------------------------------
NBONDS: found 32563 intra-atom interactions
NBONDS: found 32519 intra-atom interactions
NBONDS: found 32566 intra-atom interactions
NBONDS: found 32646 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =85233.571 grad(E)=327.525 E(BOND)=13363.480 E(ANGL)=28100.821 |
| E(VDW )=43769.270 |
-------------------------------------------------------------------------------
NBONDS: found 32599 intra-atom interactions
NBONDS: found 32592 intra-atom interactions
--------------- cycle= 30 ------ stepsize= -0.0002 -----------------------
| Etotal =69644.541 grad(E)=299.782 E(BOND)=12813.520 E(ANGL)=19369.444 |
| E(VDW )=37461.578 |
-------------------------------------------------------------------------------
--------------- cycle= 40 ------ stepsize= 0.0002 -----------------------
| Etotal =69199.791 grad(E)=298.803 E(BOND)=12450.221 E(ANGL)=19174.983 |
| E(VDW )=37574.587 |
-------------------------------------------------------------------------------
NBONDS: found 32660 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0004 -----------------------
| Etotal =69089.122 grad(E)=298.798 E(BOND)=12554.633 E(ANGL)=19186.944 |
| E(VDW )=37347.545 |
-------------------------------------------------------------------------------
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)=308183.318 E(kin)=475.307 temperature=311.439 |
| Etotal =307708.011 grad(E)=785.504 E(BOND)=12554.633 E(ANGL)=19186.944 |
| E(IMPR)=275966.434 |
-------------------------------------------------------------------------------
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=193256.520 E(kin)=34570.374 temperature=22651.828 |
| Etotal =158686.146 grad(E)=383.942 E(BOND)=20886.706 E(ANGL)=62033.425 |
| E(IMPR)=75766.015 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 8.86995 2.84882 -27.47456
velocity [A/ps] : 0.05120 0.85253 -2.10822
ang. mom. [amu A/ps] :-214480.83531-272808.65791 -40117.43394
kin. ener. [Kcal/mol] : 63.31488
CNSsolve>
CNSsolve> flags include vdw end
CNSsolve>
CNSsolve> minimize powell nstep=50 nprint=10 end
POWELL: number of degrees of freedom= 1536
NBONDS: found 32354 intra-atom interactions
NBONDS: found 32308 intra-atom interactions
NBONDS: found 32396 intra-atom interactions
NBONDS: found 32447 intra-atom interactions
NBONDS: found 32510 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0003 -----------------------
| Etotal =141030.968 grad(E)=389.387 E(BOND)=22274.029 E(ANGL)=33163.763 |
| E(IMPR)=60694.996 E(VDW )=24898.179 |
-------------------------------------------------------------------------------
NBONDS: found 32561 intra-atom interactions
NBONDS: found 32592 intra-atom interactions
NBONDS: found 32601 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =93352.448 grad(E)=280.163 E(BOND)=12139.725 E(ANGL)=16322.749 |
| E(IMPR)=38921.837 E(VDW )=25968.138 |
-------------------------------------------------------------------------------
NBONDS: found 32620 intra-atom interactions
NBONDS: found 32620 intra-atom interactions
NBONDS: found 32559 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =76448.829 grad(E)=284.317 E(BOND)=11654.622 E(ANGL)=13187.148 |
| E(IMPR)=26101.813 E(VDW )=25505.245 |
-------------------------------------------------------------------------------
NBONDS: found 32595 intra-atom interactions
NBONDS: found 32595 intra-atom interactions
NBONDS: found 32583 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0000 -----------------------
| Etotal =62534.301 grad(E)=278.872 E(BOND)=11242.619 E(ANGL)=9116.418 |
| E(IMPR)=17984.455 E(VDW )=24190.809 |
-------------------------------------------------------------------------------
NBONDS: found 32606 intra-atom interactions
NBONDS: found 32609 intra-atom interactions
--------------- cycle= 50 ------ stepsize= -0.0002 -----------------------
| Etotal =55974.560 grad(E)=270.580 E(BOND)=10880.752 E(ANGL)=6032.866 |
| E(IMPR)=15414.954 E(VDW )=23645.988 |
-------------------------------------------------------------------------------
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)=56454.114 E(kin)=479.554 temperature=314.222 |
| Etotal =55974.560 grad(E)=270.580 E(BOND)=10880.752 E(ANGL)=6032.866 |
| E(IMPR)=15414.954 E(VDW )=23645.988 |
-------------------------------------------------------------------------------
NBONDS: found 32569 intra-atom interactions
NBONDS: found 32550 intra-atom interactions
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=55667.108 E(kin)=673.712 temperature=441.442 |
| Etotal =54993.396 grad(E)=276.970 E(BOND)=11117.399 E(ANGL)=6288.032 |
| E(IMPR)=13942.377 E(VDW )=23645.588 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 8.91981 2.85119 -27.50073
velocity [A/ps] : 0.17312 0.03196 0.03421
ang. mom. [amu A/ps] : 33744.69950 -34015.30749 13213.36016
kin. ener. [Kcal/mol] : 0.39357
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 31384 intra-atom interactions
NBONDS: found 31776 intra-atom interactions
NBONDS: found 31836 intra-atom interactions
--------------- cycle= 25 ------ stepsize= 0.0000 -----------------------
| Etotal =14267.706 grad(E)=110.592 E(BOND)=505.696 E(ANGL)=5774.257 |
| E(IMPR)=7984.676 E(VDW )=3.077 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =14780.829 grad(E)=163.618 E(BOND)=531.378 E(ANGL)=5697.470 |
| E(IMPR)=8548.971 E(VDW )=3.010 |
-------------------------------------------------------------------------------
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)=14642.435 E(kin)=469.612 temperature=307.708 |
| Etotal =14172.823 grad(E)=108.394 E(BOND)=531.377 E(ANGL)=5697.471 |
| E(IMPR)=7940.965 E(VDW )=3.010 |
-------------------------------------------------------------------------------
NBONDS: found 31783 intra-atom interactions
NBONDS: found 31758 intra-atom interactions
NBONDS: found 31727 intra-atom interactions
NBONDS: found 31714 intra-atom interactions
NBONDS: found 31720 intra-atom interactions
NBONDS: found 31743 intra-atom interactions
NBONDS: found 31764 intra-atom interactions
NBONDS: found 31741 intra-atom interactions
NBONDS: found 31728 intra-atom interactions
NBONDS: found 31743 intra-atom interactions
NBONDS: found 31776 intra-atom interactions
NBONDS: found 31775 intra-atom interactions
NBONDS: found 31761 intra-atom interactions
NBONDS: found 31747 intra-atom interactions
NBONDS: found 31733 intra-atom interactions
NBONDS: found 31764 intra-atom interactions
NBONDS: found 31802 intra-atom interactions
NBONDS: found 31815 intra-atom interactions
NBONDS: found 31825 intra-atom interactions
NBONDS: found 31809 intra-atom interactions
NBONDS: found 31782 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31729 intra-atom interactions
NBONDS: found 31749 intra-atom interactions
NBONDS: found 31790 intra-atom interactions
NBONDS: found 31787 intra-atom interactions
NBONDS: found 31788 intra-atom interactions
NBONDS: found 31750 intra-atom interactions
NBONDS: found 31756 intra-atom interactions
NBONDS: found 31771 intra-atom interactions
NBONDS: found 31797 intra-atom interactions
NBONDS: found 31795 intra-atom interactions
NBONDS: found 31765 intra-atom interactions
NBONDS: found 31741 intra-atom interactions
NBONDS: found 31737 intra-atom interactions
NBONDS: found 31733 intra-atom interactions
NBONDS: found 31746 intra-atom interactions
NBONDS: found 31759 intra-atom interactions
NBONDS: found 31772 intra-atom interactions
NBONDS: found 31766 intra-atom interactions
NBONDS: found 31757 intra-atom interactions
NBONDS: found 31748 intra-atom interactions
NBONDS: found 31733 intra-atom interactions
NBONDS: found 31712 intra-atom interactions
NBONDS: found 31721 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=9094.578 E(kin)=3019.763 temperature=1978.664 |
| Etotal =6074.815 grad(E)=128.727 E(BOND)=729.362 E(ANGL)=1942.375 |
| E(IMPR)=3402.686 E(VDW )=0.392 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 8.91423 2.84767 -27.50337
velocity [A/ps] : -0.06841 -0.15049 0.09107
ang. mom. [amu A/ps] : 43321.36310 26096.55306 4019.24312
kin. ener. [Kcal/mol] : 0.43590
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 31732 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =4828.047 grad(E)=78.125 E(BOND)=38.041 E(ANGL)=2741.466 |
| E(DIHE)=39.330 E(IMPR)=1946.126 E(VDW )=63.084 |
-------------------------------------------------------------------------------
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)=5271.272 E(kin)=443.225 temperature=290.418 |
| Etotal =4828.047 grad(E)=78.125 E(BOND)=38.041 E(ANGL)=2741.466 |
| E(DIHE)=39.330 E(IMPR)=1946.126 E(VDW )=63.084 |
-------------------------------------------------------------------------------
NBONDS: found 31748 intra-atom interactions
NBONDS: found 31742 intra-atom interactions
NBONDS: found 31728 intra-atom interactions
NBONDS: found 31765 intra-atom interactions
NBONDS: found 31780 intra-atom interactions
NBONDS: found 31791 intra-atom interactions
NBONDS: found 31778 intra-atom interactions
NBONDS: found 31780 intra-atom interactions
NBONDS: found 31764 intra-atom interactions
NBONDS: found 31769 intra-atom interactions
NBONDS: found 31770 intra-atom interactions
NBONDS: found 31746 intra-atom interactions
NBONDS: found 31752 intra-atom interactions
NBONDS: found 31754 intra-atom interactions
NBONDS: found 31768 intra-atom interactions
NBONDS: found 31770 intra-atom interactions
NBONDS: found 31767 intra-atom interactions
NBONDS: found 31749 intra-atom interactions
NBONDS: found 31724 intra-atom interactions
NBONDS: found 31723 intra-atom interactions
NBONDS: found 31720 intra-atom interactions
NBONDS: found 31692 intra-atom interactions
NBONDS: found 31691 intra-atom interactions
NBONDS: found 31726 intra-atom interactions
NBONDS: found 31745 intra-atom interactions
NBONDS: found 31762 intra-atom interactions
NBONDS: found 31773 intra-atom interactions
NBONDS: found 31758 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31720 intra-atom interactions
NBONDS: found 31722 intra-atom interactions
NBONDS: found 31724 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31729 intra-atom interactions
NBONDS: found 31742 intra-atom interactions
NBONDS: found 31751 intra-atom interactions
NBONDS: found 31746 intra-atom interactions
NBONDS: found 31758 intra-atom interactions
NBONDS: found 31764 intra-atom interactions
NBONDS: found 31748 intra-atom interactions
NBONDS: found 31755 intra-atom interactions
NBONDS: found 31766 intra-atom interactions
NBONDS: found 31747 intra-atom interactions
NBONDS: found 31742 intra-atom interactions
NBONDS: found 31750 intra-atom interactions
NBONDS: found 31753 intra-atom interactions
NBONDS: found 31749 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31716 intra-atom interactions
NBONDS: found 31722 intra-atom interactions
NBONDS: found 31699 intra-atom interactions
NBONDS: found 31700 intra-atom interactions
NBONDS: found 31721 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31735 intra-atom interactions
NBONDS: found 31729 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31748 intra-atom interactions
NBONDS: found 31782 intra-atom interactions
NBONDS: found 31789 intra-atom interactions
NBONDS: found 31777 intra-atom interactions
NBONDS: found 31762 intra-atom interactions
NBONDS: found 31730 intra-atom interactions
NBONDS: found 31711 intra-atom interactions
NBONDS: found 31714 intra-atom interactions
NBONDS: found 31703 intra-atom interactions
NBONDS: found 31708 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31741 intra-atom interactions
NBONDS: found 31738 intra-atom interactions
NBONDS: found 31728 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31750 intra-atom interactions
NBONDS: found 31778 intra-atom interactions
NBONDS: found 31797 intra-atom interactions
NBONDS: found 31794 intra-atom interactions
NBONDS: found 31776 intra-atom interactions
NBONDS: found 31759 intra-atom interactions
NBONDS: found 31739 intra-atom interactions
NBONDS: found 31732 intra-atom interactions
NBONDS: found 31701 intra-atom interactions
NBONDS: found 31682 intra-atom interactions
NBONDS: found 31687 intra-atom interactions
NBONDS: found 31690 intra-atom interactions
NBONDS: found 31715 intra-atom interactions
NBONDS: found 31718 intra-atom interactions
NBONDS: found 31720 intra-atom interactions
NBONDS: found 31728 intra-atom interactions
NBONDS: found 31741 intra-atom interactions
NBONDS: found 31757 intra-atom interactions
NBONDS: found 31758 intra-atom interactions
NBONDS: found 31743 intra-atom interactions
NBONDS: found 31741 intra-atom interactions
NBONDS: found 31740 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31719 intra-atom interactions
NBONDS: found 31715 intra-atom interactions
NBONDS: found 31695 intra-atom interactions
NBONDS: found 31679 intra-atom interactions
NBONDS: found 31675 intra-atom interactions
NBONDS: found 31667 intra-atom interactions
NBONDS: found 31680 intra-atom interactions
NBONDS: found 31692 intra-atom interactions
NBONDS: found 31719 intra-atom interactions
NBONDS: found 31757 intra-atom interactions
NBONDS: found 31778 intra-atom interactions
NBONDS: found 31789 intra-atom interactions
NBONDS: found 31781 intra-atom interactions
NBONDS: found 31783 intra-atom interactions
NBONDS: found 31780 intra-atom interactions
NBONDS: found 31764 intra-atom interactions
NBONDS: found 31762 intra-atom interactions
NBONDS: found 31736 intra-atom interactions
NBONDS: found 31721 intra-atom interactions
NBONDS: found 31703 intra-atom interactions
NBONDS: found 31685 intra-atom interactions
NBONDS: found 31680 intra-atom interactions
NBONDS: found 31673 intra-atom interactions
NBONDS: found 31678 intra-atom interactions
NBONDS: found 31696 intra-atom interactions
NBONDS: found 31708 intra-atom interactions
NBONDS: found 31726 intra-atom interactions
NBONDS: found 31721 intra-atom interactions
NBONDS: found 31719 intra-atom interactions
NBONDS: found 31724 intra-atom interactions
NBONDS: found 31729 intra-atom interactions
NBONDS: found 31738 intra-atom interactions
NBONDS: found 31741 intra-atom interactions
NBONDS: found 31743 intra-atom interactions
NBONDS: found 31729 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31732 intra-atom interactions
NBONDS: found 31729 intra-atom interactions
NBONDS: found 31737 intra-atom interactions
NBONDS: found 31736 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31743 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31720 intra-atom interactions
NBONDS: found 31721 intra-atom interactions
NBONDS: found 31715 intra-atom interactions
NBONDS: found 31717 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31730 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31723 intra-atom interactions
NBONDS: found 31716 intra-atom interactions
NBONDS: found 31709 intra-atom interactions
NBONDS: found 31708 intra-atom interactions
NBONDS: found 31728 intra-atom interactions
NBONDS: found 31756 intra-atom interactions
NBONDS: found 31758 intra-atom interactions
NBONDS: found 31772 intra-atom interactions
NBONDS: found 31769 intra-atom interactions
NBONDS: found 31761 intra-atom interactions
NBONDS: found 31742 intra-atom interactions
NBONDS: found 31728 intra-atom interactions
NBONDS: found 31708 intra-atom interactions
NBONDS: found 31699 intra-atom interactions
NBONDS: found 31696 intra-atom interactions
NBONDS: found 31683 intra-atom interactions
NBONDS: found 31674 intra-atom interactions
NBONDS: found 31675 intra-atom interactions
NBONDS: found 31686 intra-atom interactions
NBONDS: found 31699 intra-atom interactions
NBONDS: found 31713 intra-atom interactions
NBONDS: found 31732 intra-atom interactions
NBONDS: found 31758 intra-atom interactions
NBONDS: found 31775 intra-atom interactions
NBONDS: found 31766 intra-atom interactions
NBONDS: found 31753 intra-atom interactions
NBONDS: found 31749 intra-atom interactions
NBONDS: found 31742 intra-atom interactions
NBONDS: found 31733 intra-atom interactions
NBONDS: found 31727 intra-atom interactions
NBONDS: found 31713 intra-atom interactions
NBONDS: found 31702 intra-atom interactions
NBONDS: found 31685 intra-atom interactions
NBONDS: found 31677 intra-atom interactions
NBONDS: found 31678 intra-atom interactions
NBONDS: found 31670 intra-atom interactions
NBONDS: found 31685 intra-atom interactions
NBONDS: found 31700 intra-atom interactions
NBONDS: found 31707 intra-atom interactions
NBONDS: found 31726 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31733 intra-atom interactions
NBONDS: found 31742 intra-atom interactions
NBONDS: found 31737 intra-atom interactions
NBONDS: found 31736 intra-atom interactions
NBONDS: found 31746 intra-atom interactions
NBONDS: found 31744 intra-atom interactions
NBONDS: found 31743 intra-atom interactions
NBONDS: found 31735 intra-atom interactions
NBONDS: found 31716 intra-atom interactions
NBONDS: found 31707 intra-atom interactions
NBONDS: found 31687 intra-atom interactions
NBONDS: found 31687 intra-atom interactions
NBONDS: found 31699 intra-atom interactions
NBONDS: found 31708 intra-atom interactions
NBONDS: found 31717 intra-atom interactions
NBONDS: found 31714 intra-atom interactions
NBONDS: found 31721 intra-atom interactions
NBONDS: found 31711 intra-atom interactions
NBONDS: found 31715 intra-atom interactions
NBONDS: found 31716 intra-atom interactions
NBONDS: found 31712 intra-atom interactions
NBONDS: found 31712 intra-atom interactions
NBONDS: found 31699 intra-atom interactions
NBONDS: found 31682 intra-atom interactions
NBONDS: found 31681 intra-atom interactions
NBONDS: found 31676 intra-atom interactions
NBONDS: found 31680 intra-atom interactions
NBONDS: found 31690 intra-atom interactions
NBONDS: found 31717 intra-atom interactions
NBONDS: found 31730 intra-atom interactions
NBONDS: found 31748 intra-atom interactions
NBONDS: found 31756 intra-atom interactions
NBONDS: found 31759 intra-atom interactions
NBONDS: found 31751 intra-atom interactions
NBONDS: found 31750 intra-atom interactions
NBONDS: found 31739 intra-atom interactions
NBONDS: found 31738 intra-atom interactions
NBONDS: found 31720 intra-atom interactions
NBONDS: found 31715 intra-atom interactions
NBONDS: found 31701 intra-atom interactions
NBONDS: found 31692 intra-atom interactions
NBONDS: found 31686 intra-atom interactions
NBONDS: found 31688 intra-atom interactions
NBONDS: found 31700 intra-atom interactions
NBONDS: found 31718 intra-atom interactions
NBONDS: found 31729 intra-atom interactions
NBONDS: found 31747 intra-atom interactions
NBONDS: found 31743 intra-atom interactions
NBONDS: found 31746 intra-atom interactions
NBONDS: found 31736 intra-atom interactions
NBONDS: found 31721 intra-atom interactions
NBONDS: found 31709 intra-atom interactions
NBONDS: found 31702 intra-atom interactions
NBONDS: found 31690 intra-atom interactions
NBONDS: found 31672 intra-atom interactions
NBONDS: found 31662 intra-atom interactions
NBONDS: found 31664 intra-atom interactions
NBONDS: found 31680 intra-atom interactions
NBONDS: found 31686 intra-atom interactions
NBONDS: found 31702 intra-atom interactions
NBONDS: found 31727 intra-atom interactions
NBONDS: found 31761 intra-atom interactions
NBONDS: found 31770 intra-atom interactions
NBONDS: found 31772 intra-atom interactions
NBONDS: found 31770 intra-atom interactions
NBONDS: found 31762 intra-atom interactions
NBONDS: found 31744 intra-atom interactions
NBONDS: found 31730 intra-atom interactions
NBONDS: found 31699 intra-atom interactions
NBONDS: found 31683 intra-atom interactions
NBONDS: found 31679 intra-atom interactions
NBONDS: found 31700 intra-atom interactions
NBONDS: found 31706 intra-atom interactions
NBONDS: found 31717 intra-atom interactions
NBONDS: found 31727 intra-atom interactions
NBONDS: found 31738 intra-atom interactions
NBONDS: found 31741 intra-atom interactions
NBONDS: found 31742 intra-atom interactions
NBONDS: found 31744 intra-atom interactions
NBONDS: found 31751 intra-atom interactions
NBONDS: found 31758 intra-atom interactions
NBONDS: found 31752 intra-atom interactions
NBONDS: found 31737 intra-atom interactions
NBONDS: found 31728 intra-atom interactions
NBONDS: found 31711 intra-atom interactions
NBONDS: found 31705 intra-atom interactions
NBONDS: found 31701 intra-atom interactions
NBONDS: found 31708 intra-atom interactions
NBONDS: found 31734 intra-atom interactions
NBONDS: found 31757 intra-atom interactions
NBONDS: found 31741 intra-atom interactions
NBONDS: found 31738 intra-atom interactions
NBONDS: found 31730 intra-atom interactions
NBONDS: found 31715 intra-atom interactions
NBONDS: found 31705 intra-atom interactions
NBONDS: found 31697 intra-atom interactions
NBONDS: found 31703 intra-atom interactions
NBONDS: found 31691 intra-atom interactions
NBONDS: found 31686 intra-atom interactions
NBONDS: found 31681 intra-atom interactions
NBONDS: found 31695 intra-atom interactions
NBONDS: found 31713 intra-atom interactions
NBONDS: found 31738 intra-atom interactions
NBONDS: found 31756 intra-atom interactions
NBONDS: found 31751 intra-atom interactions
NBONDS: found 31744 intra-atom interactions
NBONDS: found 31730 intra-atom interactions
NBONDS: found 31722 intra-atom interactions
NBONDS: found 31721 intra-atom interactions
NBONDS: found 31710 intra-atom interactions
NBONDS: found 31715 intra-atom interactions
NBONDS: found 31710 intra-atom interactions
NBONDS: found 31703 intra-atom interactions
NBONDS: found 31732 intra-atom interactions
NBONDS: found 31743 intra-atom interactions
NBONDS: found 31769 intra-atom interactions
NBONDS: found 31778 intra-atom interactions
NBONDS: found 31765 intra-atom interactions
NBONDS: found 31749 intra-atom interactions
NBONDS: found 31737 intra-atom interactions
NBONDS: found 31723 intra-atom interactions
NBONDS: found 31705 intra-atom interactions
NBONDS: found 31698 intra-atom interactions
NBONDS: found 31690 intra-atom interactions
NBONDS: found 31689 intra-atom interactions
NBONDS: found 31700 intra-atom interactions
NBONDS: found 31714 intra-atom interactions
NBONDS: found 31714 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31727 intra-atom interactions
NBONDS: found 31735 intra-atom interactions
NBONDS: found 31745 intra-atom interactions
NBONDS: found 31730 intra-atom interactions
NBONDS: found 31726 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31691 intra-atom interactions
NBONDS: found 31669 intra-atom interactions
NBONDS: found 31679 intra-atom interactions
NBONDS: found 31675 intra-atom interactions
NBONDS: found 31680 intra-atom interactions
NBONDS: found 31691 intra-atom interactions
NBONDS: found 31716 intra-atom interactions
NBONDS: found 31737 intra-atom interactions
NBONDS: found 31753 intra-atom interactions
NBONDS: found 31765 intra-atom interactions
NBONDS: found 31763 intra-atom interactions
NBONDS: found 31754 intra-atom interactions
NBONDS: found 31754 intra-atom interactions
NBONDS: found 31733 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31718 intra-atom interactions
NBONDS: found 31706 intra-atom interactions
NBONDS: found 31687 intra-atom interactions
NBONDS: found 31685 intra-atom interactions
NBONDS: found 31687 intra-atom interactions
NBONDS: found 31709 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31737 intra-atom interactions
NBONDS: found 31754 intra-atom interactions
NBONDS: found 31744 intra-atom interactions
NBONDS: found 31715 intra-atom interactions
NBONDS: found 31702 intra-atom interactions
NBONDS: found 31683 intra-atom interactions
NBONDS: found 31669 intra-atom interactions
NBONDS: found 31668 intra-atom interactions
NBONDS: found 31661 intra-atom interactions
NBONDS: found 31674 intra-atom interactions
NBONDS: found 31691 intra-atom interactions
NBONDS: found 31695 intra-atom interactions
NBONDS: found 31704 intra-atom interactions
NBONDS: found 31730 intra-atom interactions
NBONDS: found 31748 intra-atom interactions
NBONDS: found 31765 intra-atom interactions
NBONDS: found 31753 intra-atom interactions
NBONDS: found 31744 intra-atom interactions
NBONDS: found 31736 intra-atom interactions
NBONDS: found 31740 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31728 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31729 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31699 intra-atom interactions
NBONDS: found 31691 intra-atom interactions
NBONDS: found 31687 intra-atom interactions
NBONDS: found 31673 intra-atom interactions
NBONDS: found 31664 intra-atom interactions
NBONDS: found 31666 intra-atom interactions
NBONDS: found 31671 intra-atom interactions
NBONDS: found 31699 intra-atom interactions
NBONDS: found 31719 intra-atom interactions
NBONDS: found 31732 intra-atom interactions
NBONDS: found 31742 intra-atom interactions
NBONDS: found 31749 intra-atom interactions
NBONDS: found 31758 intra-atom interactions
NBONDS: found 31753 intra-atom interactions
NBONDS: found 31745 intra-atom interactions
NBONDS: found 31730 intra-atom interactions
NBONDS: found 31714 intra-atom interactions
NBONDS: found 31698 intra-atom interactions
NBONDS: found 31666 intra-atom interactions
NBONDS: found 31666 intra-atom interactions
NBONDS: found 31672 intra-atom interactions
NBONDS: found 31673 intra-atom interactions
NBONDS: found 31684 intra-atom interactions
NBONDS: found 31692 intra-atom interactions
NBONDS: found 31708 intra-atom interactions
NBONDS: found 31719 intra-atom interactions
NBONDS: found 31722 intra-atom interactions
NBONDS: found 31722 intra-atom interactions
NBONDS: found 31708 intra-atom interactions
NBONDS: found 31689 intra-atom interactions
NBONDS: found 31675 intra-atom interactions
NBONDS: found 31655 intra-atom interactions
NBONDS: found 31668 intra-atom interactions
NBONDS: found 31688 intra-atom interactions
NBONDS: found 31701 intra-atom interactions
NBONDS: found 31720 intra-atom interactions
NBONDS: found 31733 intra-atom interactions
NBONDS: found 31739 intra-atom interactions
NBONDS: found 31758 intra-atom interactions
NBONDS: found 31756 intra-atom interactions
NBONDS: found 31748 intra-atom interactions
NBONDS: found 31737 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31709 intra-atom interactions
NBONDS: found 31705 intra-atom interactions
NBONDS: found 31710 intra-atom interactions
NBONDS: found 31718 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31733 intra-atom interactions
NBONDS: found 31742 intra-atom interactions
NBONDS: found 31737 intra-atom interactions
NBONDS: found 31731 intra-atom interactions
NBONDS: found 31730 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=20889.148 E(kin)=10367.436 temperature=6793.139 |
| Etotal =10521.712 grad(E)=246.922 E(BOND)=3689.510 E(ANGL)=523.651 |
| E(DIHE)=3.558 E(IMPR)=6266.775 E(VDW )=38.218 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 7.34342 3.93679 -27.14461
velocity [A/ps] : 1.05222 -4.72912 -4.10907
ang. mom. [amu A/ps] : 5391.33532 42803.56218 -23304.33594
kin. ener. [Kcal/mol] : 26.33558
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 31721 intra-atom interactions
NBONDS: found 31725 intra-atom interactions
NBONDS: found 31799 intra-atom interactions
NBONDS: found 31753 intra-atom interactions
NBONDS: found 31782 intra-atom interactions
NBONDS: found 31737 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =1708.770 grad(E)=84.017 E(BOND)=109.010 E(ANGL)=1341.592 |
| E(DIHE)=3.516 E(IMPR)=209.595 E(VDW )=45.057 |
-------------------------------------------------------------------------------
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 ) 1.121 0.980 0.141 19.746 1000.000
( 23 NE | 23 HE ) 1.137 0.980 0.157 24.640 1000.000
( 36 NE | 36 HE ) 1.125 0.980 0.145 20.898 1000.000
( 43 NE | 43 HE ) 1.112 0.980 0.132 17.338 1000.000
( 59 NE | 59 HE ) 1.140 0.980 0.160 25.556 1000.000
Number of violations greater 0.020: 5
RMS deviation= 0.015
CNSsolve> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 17 CD | 17 NE | 17 HE ) 95.484 118.099 -22.615 77.898 500.000
( 17 HE | 17 NE | 17 CZ ) 139.863 119.249 20.614 64.720 500.000
( 23 CD | 23 NE | 23 HE ) 88.667 118.099 -29.432 131.935 500.000
( 23 HE | 23 NE | 23 CZ ) 146.991 119.249 27.742 117.218 500.000
( 36 CD | 36 NE | 36 HE ) 97.854 118.099 -20.245 62.423 500.000
( 36 HE | 36 NE | 36 CZ ) 138.030 119.249 18.781 53.722 500.000
( 43 CD | 43 NE | 43 HE ) 76.491 118.099 -41.608 263.683 500.000
( 43 HE | 43 NE | 43 CZ ) 158.243 119.249 38.994 231.592 500.000
( 59 CD | 59 NE | 59 HE ) 86.289 118.099 -31.810 154.115 500.000
( 59 HE | 59 NE | 59 CZ ) 148.537 119.249 29.288 130.647 500.000
Number of violations greater 5.000: 10
RMS deviation= 2.743
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_13_cns.pdb opened.
CNSsolve>
CNSsolve>stop
HEAP: maximum use = 671720 current use = 0 bytes
HEAP: maximum overhead = 752 current overhead = 64 bytes
============================================================
Maximum dynamic memory allocation: 671720 bytes
Maximum dynamic memory overhead: 752 bytes
Program started at: 23:03:31 on 23-Mar-05
Program stopped at: 23:03:41 on 23-Mar-05
CPU time used: 10.1400 seconds
============================================================