============================================================
| |
| 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: volkman
Program started at: 02:09:45 on 28-Dec-04
============================================================
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_9.pdb";
DEFINE>
DEFINE>{* output coordinate file *}
DEFINE>{===>} coordinate_outfile="1xxx_9_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/volkman/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>MET
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =TRP
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =TRP
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =CYS
SEQUence-element (terminate with END) = end
SEGMNT: 102 residues were inserted into segment " "
CHAIN> end
SEGMENT>end
Status of internal molecular topology database:
-> NATOM= 1677(MAXA= 40000) NBOND= 1701(MAXB= 40000)
-> NTHETA= 3064(MAXT= 80000) NGRP= 104(MAXGRP= 40000)
-> NPHI= 2502(MAXP= 80000) NIMPHI= 926(MAXIMP= 40000)
-> NNB= 648(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 28-12-2004
COOR>REMARK model 9
COOR>ATOM 1563 N MET A 1 1.325 0.000 0.000 1.00 0.00
%READC-ERR: atom 1 MET HN not found in molecular structure
%READC-ERR: atom 1 MET 2HB not found in molecular structure
%READC-ERR: atom 1 MET 3HB not found in molecular structure
%READC-ERR: atom 1 MET QB not found in molecular structure
%READC-ERR: atom 1 MET 2HG not found in molecular structure
%READC-ERR: atom 1 MET 3HG not found in molecular structure
%READC-ERR: atom 1 MET QG not found in molecular structure
%READC-ERR: atom 1 MET QE not found in molecular structure
%READC-ERR: atom 1 MET 1HE not found in molecular structure
%READC-ERR: atom 1 MET 2HE not found in molecular structure
%READC-ERR: atom 1 MET 3HE not found in molecular structure
%READC-ERR: atom 2 ALA QB not found in molecular structure
%READC-ERR: atom 2 ALA 1HB not found in molecular structure
%READC-ERR: atom 2 ALA 2HB not found in molecular structure
%READC-ERR: atom 2 ALA 3HB not found in molecular structure
%READC-ERR: atom 3 ASP 2HB not found in molecular structure
%READC-ERR: atom 3 ASP 3HB not found in molecular structure
%READC-ERR: atom 3 ASP QB not found in molecular structure
%READC-ERR: atom 4 THR QG2 not found in molecular structure
%READC-ERR: atom 4 THR 1HG2 not found in molecular structure
%READC-ERR: atom 4 THR 2HG2 not found in molecular structure
%READC-ERR: atom 4 THR 3HG2 not found in molecular structure
%READC-ERR: atom 5 GLY 1HA not found in molecular structure
%READC-ERR: atom 5 GLY 2HA not found in molecular structure
%READC-ERR: atom 5 GLY QA not found in molecular structure
%READC-ERR: atom 6 GLU 2HB not found in molecular structure
%READC-ERR: atom 6 GLU 3HB not found in molecular structure
%READC-ERR: atom 6 GLU QB not found in molecular structure
%READC-ERR: atom 6 GLU 2HG not found in molecular structure
%READC-ERR: atom 6 GLU 3HG not found in molecular structure
%READC-ERR: atom 6 GLU QG not found in molecular structure
%READC-ERR: atom 7 VAL QG1 not found in molecular structure
%READC-ERR: atom 7 VAL QG2 not found in molecular structure
%READC-ERR: atom 7 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 7 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 7 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 7 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 7 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 7 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 7 VAL QQG not found in molecular structure
%READC-ERR: atom 8 GLN 2HB not found in molecular structure
%READC-ERR: atom 8 GLN 3HB not found in molecular structure
%READC-ERR: atom 8 GLN QB not found in molecular structure
%READC-ERR: atom 8 GLN 2HG not found in molecular structure
%READC-ERR: atom 8 GLN 3HG not found in molecular structure
%READC-ERR: atom 8 GLN QG not found in molecular structure
%READC-ERR: atom 8 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 8 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 8 GLN QE2 not found in molecular structure
%READC-ERR: atom 9 PHE 2HB not found in molecular structure
%READC-ERR: atom 9 PHE 3HB not found in molecular structure
%READC-ERR: atom 9 PHE QB not found in molecular structure
%READC-ERR: atom 9 PHE QD not found in molecular structure
%READC-ERR: atom 9 PHE QE not found in molecular structure
%READC-ERR: atom 9 PHE QR not found in molecular structure
%READC-ERR: atom 10 MET 2HB not found in molecular structure
%READC-ERR: atom 10 MET 3HB not found in molecular structure
%READC-ERR: atom 10 MET QB not found in molecular structure
%READC-ERR: atom 10 MET 2HG not found in molecular structure
%READC-ERR: atom 10 MET 3HG not found in molecular structure
%READC-ERR: atom 10 MET QG not found in molecular structure
%READC-ERR: atom 10 MET QE not found in molecular structure
%READC-ERR: atom 10 MET 1HE not found in molecular structure
%READC-ERR: atom 10 MET 2HE not found in molecular structure
%READC-ERR: atom 10 MET 3HE not found in molecular structure
%READC-ERR: atom 11 LYS 2HB not found in molecular structure
%READC-ERR: atom 11 LYS 3HB not found in molecular structure
%READC-ERR: atom 11 LYS QB not found in molecular structure
%READC-ERR: atom 11 LYS 2HG not found in molecular structure
%READC-ERR: atom 11 LYS 3HG not found in molecular structure
%READC-ERR: atom 11 LYS QG not found in molecular structure
%READC-ERR: atom 11 LYS 2HD not found in molecular structure
%READC-ERR: atom 11 LYS 3HD not found in molecular structure
%READC-ERR: atom 11 LYS QD not found in molecular structure
%READC-ERR: atom 11 LYS 2HE not found in molecular structure
%READC-ERR: atom 11 LYS 3HE not found in molecular structure
%READC-ERR: atom 11 LYS QE not found in molecular structure
%READC-ERR: atom 11 LYS 1HZ not found in molecular structure
%READC-ERR: atom 11 LYS 2HZ not found in molecular structure
%READC-ERR: atom 11 LYS 3HZ not found in molecular structure
%READC-ERR: atom 11 LYS QZ not found in molecular structure
%READC-ERR: atom 12 PRO 2HB not found in molecular structure
%READC-ERR: atom 12 PRO 3HB not found in molecular structure
%READC-ERR: atom 12 PRO QB not found in molecular structure
%READC-ERR: atom 12 PRO 2HG not found in molecular structure
%READC-ERR: atom 12 PRO 3HG not found in molecular structure
%READC-ERR: atom 12 PRO QG not found in molecular structure
%READC-ERR: atom 12 PRO 2HD not found in molecular structure
%READC-ERR: atom 12 PRO 3HD not found in molecular structure
%READC-ERR: atom 12 PRO QD not found in molecular structure
%READC-ERR: atom 13 PHE 2HB not found in molecular structure
%READC-ERR: atom 13 PHE 3HB not found in molecular structure
%READC-ERR: atom 13 PHE QB not found in molecular structure
%READC-ERR: atom 13 PHE QD not found in molecular structure
%READC-ERR: atom 13 PHE QE not found in molecular structure
%READC-ERR: atom 13 PHE QR not found in molecular structure
%READC-ERR: atom 14 ILE QG2 not found in molecular structure
%READC-ERR: atom 14 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 14 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 14 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 14 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 14 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 14 ILE QG1 not found in molecular structure
%READC-ERR: atom 14 ILE QD1 not found in molecular structure
%READC-ERR: atom 14 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 14 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 14 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 15 SER 2HB not found in molecular structure
%READC-ERR: atom 15 SER 3HB not found in molecular structure
%READC-ERR: atom 15 SER QB not found in molecular structure
%READC-ERR: atom 16 GLU 2HB not found in molecular structure
%READC-ERR: atom 16 GLU 3HB not found in molecular structure
%READC-ERR: atom 16 GLU QB not found in molecular structure
%READC-ERR: atom 16 GLU 2HG not found in molecular structure
%READC-ERR: atom 16 GLU 3HG not found in molecular structure
%READC-ERR: atom 16 GLU QG not found in molecular structure
%READC-ERR: atom 17 LYS 2HB not found in molecular structure
%READC-ERR: atom 17 LYS 3HB not found in molecular structure
%READC-ERR: atom 17 LYS QB not found in molecular structure
%READC-ERR: atom 17 LYS 2HG not found in molecular structure
%READC-ERR: atom 17 LYS 3HG not found in molecular structure
%READC-ERR: atom 17 LYS QG not found in molecular structure
%READC-ERR: atom 17 LYS 2HD not found in molecular structure
%READC-ERR: atom 17 LYS 3HD not found in molecular structure
%READC-ERR: atom 17 LYS QD not found in molecular structure
%READC-ERR: atom 17 LYS 2HE not found in molecular structure
%READC-ERR: atom 17 LYS 3HE not found in molecular structure
%READC-ERR: atom 17 LYS QE not found in molecular structure
%READC-ERR: atom 17 LYS 1HZ not found in molecular structure
%READC-ERR: atom 17 LYS 2HZ not found in molecular structure
%READC-ERR: atom 17 LYS 3HZ not found in molecular structure
%READC-ERR: atom 17 LYS QZ not found in molecular structure
%READC-ERR: atom 18 SER 2HB not found in molecular structure
%READC-ERR: atom 18 SER 3HB not found in molecular structure
%READC-ERR: atom 18 SER QB not found in molecular structure
%READC-ERR: atom 19 SER 2HB not found in molecular structure
%READC-ERR: atom 19 SER 3HB not found in molecular structure
%READC-ERR: atom 19 SER QB not found in molecular structure
%READC-ERR: atom 20 LYS 2HB not found in molecular structure
%READC-ERR: atom 20 LYS 3HB not found in molecular structure
%READC-ERR: atom 20 LYS QB not found in molecular structure
%READC-ERR: atom 20 LYS 2HG not found in molecular structure
%READC-ERR: atom 20 LYS 3HG not found in molecular structure
%READC-ERR: atom 20 LYS QG not found in molecular structure
%READC-ERR: atom 20 LYS 2HD not found in molecular structure
%READC-ERR: atom 20 LYS 3HD not found in molecular structure
%READC-ERR: atom 20 LYS QD not found in molecular structure
%READC-ERR: atom 20 LYS 2HE not found in molecular structure
%READC-ERR: atom 20 LYS 3HE not found in molecular structure
%READC-ERR: atom 20 LYS QE not found in molecular structure
%READC-ERR: atom 20 LYS 1HZ not found in molecular structure
%READC-ERR: atom 20 LYS 2HZ not found in molecular structure
%READC-ERR: atom 20 LYS 3HZ not found in molecular structure
%READC-ERR: atom 20 LYS QZ not found in molecular structure
%READC-ERR: atom 21 SER 2HB not found in molecular structure
%READC-ERR: atom 21 SER 3HB not found in molecular structure
%READC-ERR: atom 21 SER QB not found in molecular structure
%READC-ERR: atom 22 LEU 2HB not found in molecular structure
%READC-ERR: atom 22 LEU 3HB not found in molecular structure
%READC-ERR: atom 22 LEU QB not found in molecular structure
%READC-ERR: atom 22 LEU QD1 not found in molecular structure
%READC-ERR: atom 22 LEU QD2 not found in molecular structure
%READC-ERR: atom 22 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 22 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 22 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 22 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 22 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 22 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 22 LEU QQD not found in molecular structure
%READC-ERR: atom 23 GLU 2HB not found in molecular structure
%READC-ERR: atom 23 GLU 3HB not found in molecular structure
%READC-ERR: atom 23 GLU QB not found in molecular structure
%READC-ERR: atom 23 GLU 2HG not found in molecular structure
%READC-ERR: atom 23 GLU 3HG not found in molecular structure
%READC-ERR: atom 23 GLU QG not found in molecular structure
%READC-ERR: atom 24 ILE QG2 not found in molecular structure
%READC-ERR: atom 24 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 24 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 24 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 24 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 24 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 24 ILE QG1 not found in molecular structure
%READC-ERR: atom 24 ILE QD1 not found in molecular structure
%READC-ERR: atom 24 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 24 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 24 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 25 PRO 2HB not found in molecular structure
%READC-ERR: atom 25 PRO 3HB not found in molecular structure
%READC-ERR: atom 25 PRO QB not found in molecular structure
%READC-ERR: atom 25 PRO 2HG not found in molecular structure
%READC-ERR: atom 25 PRO 3HG not found in molecular structure
%READC-ERR: atom 25 PRO QG not found in molecular structure
%READC-ERR: atom 25 PRO 2HD not found in molecular structure
%READC-ERR: atom 25 PRO 3HD not found in molecular structure
%READC-ERR: atom 25 PRO QD not found in molecular structure
%READC-ERR: atom 26 LEU 2HB not found in molecular structure
%READC-ERR: atom 26 LEU 3HB not found in molecular structure
%READC-ERR: atom 26 LEU QB not found in molecular structure
%READC-ERR: atom 26 LEU QD1 not found in molecular structure
%READC-ERR: atom 26 LEU QD2 not found in molecular structure
%READC-ERR: atom 26 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 26 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 26 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 26 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 26 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 26 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 26 LEU QQD not found in molecular structure
%READC-ERR: atom 27 GLY 1HA not found in molecular structure
%READC-ERR: atom 27 GLY 2HA not found in molecular structure
%READC-ERR: atom 27 GLY QA not found in molecular structure
%READC-ERR: atom 28 PHE 2HB not found in molecular structure
%READC-ERR: atom 28 PHE 3HB not found in molecular structure
%READC-ERR: atom 28 PHE QB not found in molecular structure
%READC-ERR: atom 28 PHE QD not found in molecular structure
%READC-ERR: atom 28 PHE QE not found in molecular structure
%READC-ERR: atom 28 PHE QR not found in molecular structure
%READC-ERR: atom 29 ASN 2HB not found in molecular structure
%READC-ERR: atom 29 ASN 3HB not found in molecular structure
%READC-ERR: atom 29 ASN QB not found in molecular structure
%READC-ERR: atom 29 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 29 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 29 ASN QD2 not found in molecular structure
%READC-ERR: atom 30 GLU 2HB not found in molecular structure
%READC-ERR: atom 30 GLU 3HB not found in molecular structure
%READC-ERR: atom 30 GLU QB not found in molecular structure
%READC-ERR: atom 30 GLU 2HG not found in molecular structure
%READC-ERR: atom 30 GLU 3HG not found in molecular structure
%READC-ERR: atom 30 GLU QG not found in molecular structure
%READC-ERR: atom 31 TYR 2HB not found in molecular structure
%READC-ERR: atom 31 TYR 3HB not found in molecular structure
%READC-ERR: atom 31 TYR QB not found in molecular structure
%READC-ERR: atom 31 TYR QD not found in molecular structure
%READC-ERR: atom 31 TYR QE not found in molecular structure
%READC-ERR: atom 31 TYR QR not found in molecular structure
%READC-ERR: atom 32 PHE 2HB not found in molecular structure
%READC-ERR: atom 32 PHE 3HB not found in molecular structure
%READC-ERR: atom 32 PHE QB not found in molecular structure
%READC-ERR: atom 32 PHE QD not found in molecular structure
%READC-ERR: atom 32 PHE QE not found in molecular structure
%READC-ERR: atom 32 PHE QR not found in molecular structure
%READC-ERR: atom 33 PRO 2HB not found in molecular structure
%READC-ERR: atom 33 PRO 3HB not found in molecular structure
%READC-ERR: atom 33 PRO QB not found in molecular structure
%READC-ERR: atom 33 PRO 2HG not found in molecular structure
%READC-ERR: atom 33 PRO 3HG not found in molecular structure
%READC-ERR: atom 33 PRO QG not found in molecular structure
%READC-ERR: atom 33 PRO 2HD not found in molecular structure
%READC-ERR: atom 33 PRO 3HD not found in molecular structure
%READC-ERR: atom 33 PRO QD not found in molecular structure
%READC-ERR: atom 34 ALA QB not found in molecular structure
%READC-ERR: atom 34 ALA 1HB not found in molecular structure
%READC-ERR: atom 34 ALA 2HB not found in molecular structure
%READC-ERR: atom 34 ALA 3HB not found in molecular structure
%READC-ERR: atom 35 PRO 2HB not found in molecular structure
%READC-ERR: atom 35 PRO 3HB not found in molecular structure
%READC-ERR: atom 35 PRO QB not found in molecular structure
%READC-ERR: atom 35 PRO 2HG not found in molecular structure
%READC-ERR: atom 35 PRO 3HG not found in molecular structure
%READC-ERR: atom 35 PRO QG not found in molecular structure
%READC-ERR: atom 35 PRO 2HD not found in molecular structure
%READC-ERR: atom 35 PRO 3HD not found in molecular structure
%READC-ERR: atom 35 PRO QD not found in molecular structure
%READC-ERR: atom 36 PHE 2HB not found in molecular structure
%READC-ERR: atom 36 PHE 3HB not found in molecular structure
%READC-ERR: atom 36 PHE QB not found in molecular structure
%READC-ERR: atom 36 PHE QD not found in molecular structure
%READC-ERR: atom 36 PHE QE not found in molecular structure
%READC-ERR: atom 36 PHE QR not found in molecular structure
%READC-ERR: atom 37 PRO 2HB not found in molecular structure
%READC-ERR: atom 37 PRO 3HB not found in molecular structure
%READC-ERR: atom 37 PRO QB not found in molecular structure
%READC-ERR: atom 37 PRO 2HG not found in molecular structure
%READC-ERR: atom 37 PRO 3HG not found in molecular structure
%READC-ERR: atom 37 PRO QG not found in molecular structure
%READC-ERR: atom 37 PRO 2HD not found in molecular structure
%READC-ERR: atom 37 PRO 3HD not found in molecular structure
%READC-ERR: atom 37 PRO QD not found in molecular structure
%READC-ERR: atom 38 ILE QG2 not found in molecular structure
%READC-ERR: atom 38 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 38 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 38 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 38 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 38 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 38 ILE QG1 not found in molecular structure
%READC-ERR: atom 38 ILE QD1 not found in molecular structure
%READC-ERR: atom 38 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 38 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 38 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 39 THR QG2 not found in molecular structure
%READC-ERR: atom 39 THR 1HG2 not found in molecular structure
%READC-ERR: atom 39 THR 2HG2 not found in molecular structure
%READC-ERR: atom 39 THR 3HG2 not found in molecular structure
%READC-ERR: atom 40 VAL QG1 not found in molecular structure
%READC-ERR: atom 40 VAL QG2 not found in molecular structure
%READC-ERR: atom 40 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 40 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 40 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 40 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 40 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 40 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 40 VAL QQG not found in molecular structure
%READC-ERR: atom 41 ASP 2HB not found in molecular structure
%READC-ERR: atom 41 ASP 3HB not found in molecular structure
%READC-ERR: atom 41 ASP QB not found in molecular structure
%READC-ERR: atom 42 LEU 2HB not found in molecular structure
%READC-ERR: atom 42 LEU 3HB not found in molecular structure
%READC-ERR: atom 42 LEU QB not found in molecular structure
%READC-ERR: atom 42 LEU QD1 not found in molecular structure
%READC-ERR: atom 42 LEU QD2 not found in molecular structure
%READC-ERR: atom 42 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 42 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 42 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 42 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 42 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 42 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 42 LEU QQD not found in molecular structure
%READC-ERR: atom 43 LEU 2HB not found in molecular structure
%READC-ERR: atom 43 LEU 3HB not found in molecular structure
%READC-ERR: atom 43 LEU QB not found in molecular structure
%READC-ERR: atom 43 LEU QD1 not found in molecular structure
%READC-ERR: atom 43 LEU QD2 not found in molecular structure
%READC-ERR: atom 43 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 43 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 43 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 43 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 43 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 43 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 43 LEU QQD not found in molecular structure
%READC-ERR: atom 44 ASP 2HB not found in molecular structure
%READC-ERR: atom 44 ASP 3HB not found in molecular structure
%READC-ERR: atom 44 ASP QB not found in molecular structure
%READC-ERR: atom 45 TYR 2HB not found in molecular structure
%READC-ERR: atom 45 TYR 3HB not found in molecular structure
%READC-ERR: atom 45 TYR QB not found in molecular structure
%READC-ERR: atom 45 TYR QD not found in molecular structure
%READC-ERR: atom 45 TYR QE not found in molecular structure
%READC-ERR: atom 45 TYR QR not found in molecular structure
%READC-ERR: atom 46 SER 2HB not found in molecular structure
%READC-ERR: atom 46 SER 3HB not found in molecular structure
%READC-ERR: atom 46 SER QB not found in molecular structure
%READC-ERR: atom 47 GLY 1HA not found in molecular structure
%READC-ERR: atom 47 GLY 2HA not found in molecular structure
%READC-ERR: atom 47 GLY QA not found in molecular structure
%READC-ERR: atom 48 ARG 2HB not found in molecular structure
%READC-ERR: atom 48 ARG 3HB not found in molecular structure
%READC-ERR: atom 48 ARG QB not found in molecular structure
%READC-ERR: atom 48 ARG 2HG not found in molecular structure
%READC-ERR: atom 48 ARG 3HG not found in molecular structure
%READC-ERR: atom 48 ARG QG not found in molecular structure
%READC-ERR: atom 48 ARG 2HD not found in molecular structure
%READC-ERR: atom 48 ARG 3HD not found in molecular structure
%READC-ERR: atom 48 ARG QD not found in molecular structure
%READC-ERR: atom 48 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 48 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 48 ARG QH1 not found in molecular structure
%READC-ERR: atom 48 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 48 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 48 ARG QH2 not found in molecular structure
%READC-ERR: atom 49 SER 2HB not found in molecular structure
%READC-ERR: atom 49 SER 3HB not found in molecular structure
%READC-ERR: atom 49 SER QB not found in molecular structure
%READC-ERR: atom 50 TRP 2HB not found in molecular structure
%READC-ERR: atom 50 TRP 3HB not found in molecular structure
%READC-ERR: atom 50 TRP QB not found in molecular structure
%READC-ERR: atom 51 THR QG2 not found in molecular structure
%READC-ERR: atom 51 THR 1HG2 not found in molecular structure
%READC-ERR: atom 51 THR 2HG2 not found in molecular structure
%READC-ERR: atom 51 THR 3HG2 not found in molecular structure
%READC-ERR: atom 52 VAL QG1 not found in molecular structure
%READC-ERR: atom 52 VAL QG2 not found in molecular structure
%READC-ERR: atom 52 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 52 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 52 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 52 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 52 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 52 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 52 VAL QQG not found in molecular structure
%READC-ERR: atom 53 ARG 2HB not found in molecular structure
%READC-ERR: atom 53 ARG 3HB not found in molecular structure
%READC-ERR: atom 53 ARG QB not found in molecular structure
%READC-ERR: atom 53 ARG 2HG not found in molecular structure
%READC-ERR: atom 53 ARG 3HG not found in molecular structure
%READC-ERR: atom 53 ARG QG not found in molecular structure
%READC-ERR: atom 53 ARG 2HD not found in molecular structure
%READC-ERR: atom 53 ARG 3HD not found in molecular structure
%READC-ERR: atom 53 ARG QD not found in molecular structure
%READC-ERR: atom 53 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 53 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 53 ARG QH1 not found in molecular structure
%READC-ERR: atom 53 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 53 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 53 ARG QH2 not found in molecular structure
%READC-ERR: atom 54 MET 2HB not found in molecular structure
%READC-ERR: atom 54 MET 3HB not found in molecular structure
%READC-ERR: atom 54 MET QB not found in molecular structure
%READC-ERR: atom 54 MET 2HG not found in molecular structure
%READC-ERR: atom 54 MET 3HG not found in molecular structure
%READC-ERR: atom 54 MET QG not found in molecular structure
%READC-ERR: atom 54 MET QE not found in molecular structure
%READC-ERR: atom 54 MET 1HE not found in molecular structure
%READC-ERR: atom 54 MET 2HE not found in molecular structure
%READC-ERR: atom 54 MET 3HE not found in molecular structure
%READC-ERR: atom 55 LYS 2HB not found in molecular structure
%READC-ERR: atom 55 LYS 3HB not found in molecular structure
%READC-ERR: atom 55 LYS QB not found in molecular structure
%READC-ERR: atom 55 LYS 2HG not found in molecular structure
%READC-ERR: atom 55 LYS 3HG not found in molecular structure
%READC-ERR: atom 55 LYS QG not found in molecular structure
%READC-ERR: atom 55 LYS 2HD not found in molecular structure
%READC-ERR: atom 55 LYS 3HD not found in molecular structure
%READC-ERR: atom 55 LYS QD not found in molecular structure
%READC-ERR: atom 55 LYS 2HE not found in molecular structure
%READC-ERR: atom 55 LYS 3HE not found in molecular structure
%READC-ERR: atom 55 LYS QE not found in molecular structure
%READC-ERR: atom 55 LYS 1HZ not found in molecular structure
%READC-ERR: atom 55 LYS 2HZ not found in molecular structure
%READC-ERR: atom 55 LYS 3HZ not found in molecular structure
%READC-ERR: atom 55 LYS QZ not found in molecular structure
%READC-ERR: atom 56 LYS 2HB not found in molecular structure
%READC-ERR: atom 56 LYS 3HB not found in molecular structure
%READC-ERR: atom 56 LYS QB not found in molecular structure
%READC-ERR: atom 56 LYS 2HG not found in molecular structure
%READC-ERR: atom 56 LYS 3HG not found in molecular structure
%READC-ERR: atom 56 LYS QG not found in molecular structure
%READC-ERR: atom 56 LYS 2HD not found in molecular structure
%READC-ERR: atom 56 LYS 3HD not found in molecular structure
%READC-ERR: atom 56 LYS QD not found in molecular structure
%READC-ERR: atom 56 LYS 2HE not found in molecular structure
%READC-ERR: atom 56 LYS 3HE not found in molecular structure
%READC-ERR: atom 56 LYS QE not found in molecular structure
%READC-ERR: atom 56 LYS 1HZ not found in molecular structure
%READC-ERR: atom 56 LYS 2HZ not found in molecular structure
%READC-ERR: atom 56 LYS 3HZ not found in molecular structure
%READC-ERR: atom 56 LYS QZ not found in molecular structure
%READC-ERR: atom 57 ARG 2HB not found in molecular structure
%READC-ERR: atom 57 ARG 3HB not found in molecular structure
%READC-ERR: atom 57 ARG QB not found in molecular structure
%READC-ERR: atom 57 ARG 2HG not found in molecular structure
%READC-ERR: atom 57 ARG 3HG not found in molecular structure
%READC-ERR: atom 57 ARG QG not found in molecular structure
%READC-ERR: atom 57 ARG 2HD not found in molecular structure
%READC-ERR: atom 57 ARG 3HD not found in molecular structure
%READC-ERR: atom 57 ARG QD not found in molecular structure
%READC-ERR: atom 57 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 57 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 57 ARG QH1 not found in molecular structure
%READC-ERR: atom 57 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 57 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 57 ARG QH2 not found in molecular structure
%READC-ERR: atom 58 GLY 1HA not found in molecular structure
%READC-ERR: atom 58 GLY 2HA not found in molecular structure
%READC-ERR: atom 58 GLY QA not found in molecular structure
%READC-ERR: atom 59 GLU 2HB not found in molecular structure
%READC-ERR: atom 59 GLU 3HB not found in molecular structure
%READC-ERR: atom 59 GLU QB not found in molecular structure
%READC-ERR: atom 59 GLU 2HG not found in molecular structure
%READC-ERR: atom 59 GLU 3HG not found in molecular structure
%READC-ERR: atom 59 GLU QG not found in molecular structure
%READC-ERR: atom 60 LYS 2HB not found in molecular structure
%READC-ERR: atom 60 LYS 3HB not found in molecular structure
%READC-ERR: atom 60 LYS QB not found in molecular structure
%READC-ERR: atom 60 LYS 2HG not found in molecular structure
%READC-ERR: atom 60 LYS 3HG not found in molecular structure
%READC-ERR: atom 60 LYS QG not found in molecular structure
%READC-ERR: atom 60 LYS 2HD not found in molecular structure
%READC-ERR: atom 60 LYS 3HD not found in molecular structure
%READC-ERR: atom 60 LYS QD not found in molecular structure
%READC-ERR: atom 60 LYS 2HE not found in molecular structure
%READC-ERR: atom 60 LYS 3HE not found in molecular structure
%READC-ERR: atom 60 LYS QE not found in molecular structure
%READC-ERR: atom 60 LYS 1HZ not found in molecular structure
%READC-ERR: atom 60 LYS 2HZ not found in molecular structure
%READC-ERR: atom 60 LYS 3HZ not found in molecular structure
%READC-ERR: atom 60 LYS QZ not found in molecular structure
%READC-ERR: atom 61 VAL QG1 not found in molecular structure
%READC-ERR: atom 61 VAL QG2 not found in molecular structure
%READC-ERR: atom 61 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 61 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 61 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 61 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 61 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 61 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 61 VAL QQG not found in molecular structure
%READC-ERR: atom 62 PHE 2HB not found in molecular structure
%READC-ERR: atom 62 PHE 3HB not found in molecular structure
%READC-ERR: atom 62 PHE QB not found in molecular structure
%READC-ERR: atom 62 PHE QD not found in molecular structure
%READC-ERR: atom 62 PHE QE not found in molecular structure
%READC-ERR: atom 62 PHE QR not found in molecular structure
%READC-ERR: atom 63 LEU 2HB not found in molecular structure
%READC-ERR: atom 63 LEU 3HB not found in molecular structure
%READC-ERR: atom 63 LEU QB not found in molecular structure
%READC-ERR: atom 63 LEU QD1 not found in molecular structure
%READC-ERR: atom 63 LEU QD2 not found in molecular structure
%READC-ERR: atom 63 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 63 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 63 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 63 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 63 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 63 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 63 LEU QQD not found in molecular structure
%READC-ERR: atom 64 THR QG2 not found in molecular structure
%READC-ERR: atom 64 THR 1HG2 not found in molecular structure
%READC-ERR: atom 64 THR 2HG2 not found in molecular structure
%READC-ERR: atom 64 THR 3HG2 not found in molecular structure
%READC-ERR: atom 65 VAL QG1 not found in molecular structure
%READC-ERR: atom 65 VAL QG2 not found in molecular structure
%READC-ERR: atom 65 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 65 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 65 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 65 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 65 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 65 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 65 VAL QQG not found in molecular structure
%READC-ERR: atom 66 GLY 1HA not found in molecular structure
%READC-ERR: atom 66 GLY 2HA not found in molecular structure
%READC-ERR: atom 66 GLY QA not found in molecular structure
%READC-ERR: atom 67 TRP 2HB not found in molecular structure
%READC-ERR: atom 67 TRP 3HB not found in molecular structure
%READC-ERR: atom 67 TRP QB not found in molecular structure
%READC-ERR: atom 68 GLU 2HB not found in molecular structure
%READC-ERR: atom 68 GLU 3HB not found in molecular structure
%READC-ERR: atom 68 GLU QB not found in molecular structure
%READC-ERR: atom 68 GLU 2HG not found in molecular structure
%READC-ERR: atom 68 GLU 3HG not found in molecular structure
%READC-ERR: atom 68 GLU QG not found in molecular structure
%READC-ERR: atom 69 ASN 2HB not found in molecular structure
%READC-ERR: atom 69 ASN 3HB not found in molecular structure
%READC-ERR: atom 69 ASN QB not found in molecular structure
%READC-ERR: atom 69 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 69 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 69 ASN QD2 not found in molecular structure
%READC-ERR: atom 70 PHE 2HB not found in molecular structure
%READC-ERR: atom 70 PHE 3HB not found in molecular structure
%READC-ERR: atom 70 PHE QB not found in molecular structure
%READC-ERR: atom 70 PHE QD not found in molecular structure
%READC-ERR: atom 70 PHE QE not found in molecular structure
%READC-ERR: atom 70 PHE QR not found in molecular structure
%READC-ERR: atom 71 VAL QG1 not found in molecular structure
%READC-ERR: atom 71 VAL QG2 not found in molecular structure
%READC-ERR: atom 71 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 71 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 71 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 71 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 71 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 71 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 71 VAL QQG not found in molecular structure
%READC-ERR: atom 72 LYS 2HB not found in molecular structure
%READC-ERR: atom 72 LYS 3HB not found in molecular structure
%READC-ERR: atom 72 LYS QB not found in molecular structure
%READC-ERR: atom 72 LYS 2HG not found in molecular structure
%READC-ERR: atom 72 LYS 3HG not found in molecular structure
%READC-ERR: atom 72 LYS QG not found in molecular structure
%READC-ERR: atom 72 LYS 2HD not found in molecular structure
%READC-ERR: atom 72 LYS 3HD not found in molecular structure
%READC-ERR: atom 72 LYS QD not found in molecular structure
%READC-ERR: atom 72 LYS 2HE not found in molecular structure
%READC-ERR: atom 72 LYS 3HE not found in molecular structure
%READC-ERR: atom 72 LYS QE not found in molecular structure
%READC-ERR: atom 72 LYS 1HZ not found in molecular structure
%READC-ERR: atom 72 LYS 2HZ not found in molecular structure
%READC-ERR: atom 72 LYS 3HZ not found in molecular structure
%READC-ERR: atom 72 LYS QZ not found in molecular structure
%READC-ERR: atom 73 ASP 2HB not found in molecular structure
%READC-ERR: atom 73 ASP 3HB not found in molecular structure
%READC-ERR: atom 73 ASP QB not found in molecular structure
%READC-ERR: atom 74 ASN 2HB not found in molecular structure
%READC-ERR: atom 74 ASN 3HB not found in molecular structure
%READC-ERR: atom 74 ASN QB not found in molecular structure
%READC-ERR: atom 74 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 74 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 74 ASN QD2 not found in molecular structure
%READC-ERR: atom 75 ASN 2HB not found in molecular structure
%READC-ERR: atom 75 ASN 3HB not found in molecular structure
%READC-ERR: atom 75 ASN QB not found in molecular structure
%READC-ERR: atom 75 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 75 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 75 ASN QD2 not found in molecular structure
%READC-ERR: atom 76 LEU 2HB not found in molecular structure
%READC-ERR: atom 76 LEU 3HB not found in molecular structure
%READC-ERR: atom 76 LEU QB not found in molecular structure
%READC-ERR: atom 76 LEU QD1 not found in molecular structure
%READC-ERR: atom 76 LEU QD2 not found in molecular structure
%READC-ERR: atom 76 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 76 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 76 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 76 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 76 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 76 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 76 LEU QQD not found in molecular structure
%READC-ERR: atom 77 GLU 2HB not found in molecular structure
%READC-ERR: atom 77 GLU 3HB not found in molecular structure
%READC-ERR: atom 77 GLU QB not found in molecular structure
%READC-ERR: atom 77 GLU 2HG not found in molecular structure
%READC-ERR: atom 77 GLU 3HG not found in molecular structure
%READC-ERR: atom 77 GLU QG not found in molecular structure
%READC-ERR: atom 78 ASP 2HB not found in molecular structure
%READC-ERR: atom 78 ASP 3HB not found in molecular structure
%READC-ERR: atom 78 ASP QB not found in molecular structure
%READC-ERR: atom 79 GLY 1HA not found in molecular structure
%READC-ERR: atom 79 GLY 2HA not found in molecular structure
%READC-ERR: atom 79 GLY QA not found in molecular structure
%READC-ERR: atom 80 LYS 2HB not found in molecular structure
%READC-ERR: atom 80 LYS 3HB not found in molecular structure
%READC-ERR: atom 80 LYS QB not found in molecular structure
%READC-ERR: atom 80 LYS 2HG not found in molecular structure
%READC-ERR: atom 80 LYS 3HG not found in molecular structure
%READC-ERR: atom 80 LYS QG not found in molecular structure
%READC-ERR: atom 80 LYS 2HD not found in molecular structure
%READC-ERR: atom 80 LYS 3HD not found in molecular structure
%READC-ERR: atom 80 LYS QD not found in molecular structure
%READC-ERR: atom 80 LYS 2HE not found in molecular structure
%READC-ERR: atom 80 LYS 3HE not found in molecular structure
%READC-ERR: atom 80 LYS QE not found in molecular structure
%READC-ERR: atom 80 LYS 1HZ not found in molecular structure
%READC-ERR: atom 80 LYS 2HZ not found in molecular structure
%READC-ERR: atom 80 LYS 3HZ not found in molecular structure
%READC-ERR: atom 80 LYS QZ not found in molecular structure
%READC-ERR: atom 81 TYR 2HB not found in molecular structure
%READC-ERR: atom 81 TYR 3HB not found in molecular structure
%READC-ERR: atom 81 TYR QB not found in molecular structure
%READC-ERR: atom 81 TYR QD not found in molecular structure
%READC-ERR: atom 81 TYR QE not found in molecular structure
%READC-ERR: atom 81 TYR QR not found in molecular structure
%READC-ERR: atom 82 LEU 2HB not found in molecular structure
%READC-ERR: atom 82 LEU 3HB not found in molecular structure
%READC-ERR: atom 82 LEU QB not found in molecular structure
%READC-ERR: atom 82 LEU QD1 not found in molecular structure
%READC-ERR: atom 82 LEU QD2 not found in molecular structure
%READC-ERR: atom 82 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 82 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 82 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 82 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 82 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 82 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 82 LEU QQD not found in molecular structure
%READC-ERR: atom 83 GLN 2HB not found in molecular structure
%READC-ERR: atom 83 GLN 3HB not found in molecular structure
%READC-ERR: atom 83 GLN QB not found in molecular structure
%READC-ERR: atom 83 GLN 2HG not found in molecular structure
%READC-ERR: atom 83 GLN 3HG not found in molecular structure
%READC-ERR: atom 83 GLN QG not found in molecular structure
%READC-ERR: atom 83 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 83 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 83 GLN QE2 not found in molecular structure
%READC-ERR: atom 84 PHE 2HB not found in molecular structure
%READC-ERR: atom 84 PHE 3HB not found in molecular structure
%READC-ERR: atom 84 PHE QB not found in molecular structure
%READC-ERR: atom 84 PHE QD not found in molecular structure
%READC-ERR: atom 84 PHE QE not found in molecular structure
%READC-ERR: atom 84 PHE QR not found in molecular structure
%READC-ERR: atom 85 ILE QG2 not found in molecular structure
%READC-ERR: atom 85 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 85 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 85 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 85 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 85 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 85 ILE QG1 not found in molecular structure
%READC-ERR: atom 85 ILE QD1 not found in molecular structure
%READC-ERR: atom 85 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 85 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 85 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 86 TYR 2HB not found in molecular structure
%READC-ERR: atom 86 TYR 3HB not found in molecular structure
%READC-ERR: atom 86 TYR QB not found in molecular structure
%READC-ERR: atom 86 TYR QD not found in molecular structure
%READC-ERR: atom 86 TYR QE not found in molecular structure
%READC-ERR: atom 86 TYR QR not found in molecular structure
%READC-ERR: atom 87 ASP 2HB not found in molecular structure
%READC-ERR: atom 87 ASP 3HB not found in molecular structure
%READC-ERR: atom 87 ASP QB not found in molecular structure
%READC-ERR: atom 88 ARG 2HB not found in molecular structure
%READC-ERR: atom 88 ARG 3HB not found in molecular structure
%READC-ERR: atom 88 ARG QB not found in molecular structure
%READC-ERR: atom 88 ARG 2HG not found in molecular structure
%READC-ERR: atom 88 ARG 3HG not found in molecular structure
%READC-ERR: atom 88 ARG QG not found in molecular structure
%READC-ERR: atom 88 ARG 2HD not found in molecular structure
%READC-ERR: atom 88 ARG 3HD not found in molecular structure
%READC-ERR: atom 88 ARG QD not found in molecular structure
%READC-ERR: atom 88 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 88 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 88 ARG QH1 not found in molecular structure
%READC-ERR: atom 88 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 88 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 88 ARG QH2 not found in molecular structure
%READC-ERR: atom 89 ASP 2HB not found in molecular structure
%READC-ERR: atom 89 ASP 3HB not found in molecular structure
%READC-ERR: atom 89 ASP QB not found in molecular structure
%READC-ERR: atom 90 ARG 2HB not found in molecular structure
%READC-ERR: atom 90 ARG 3HB not found in molecular structure
%READC-ERR: atom 90 ARG QB not found in molecular structure
%READC-ERR: atom 90 ARG 2HG not found in molecular structure
%READC-ERR: atom 90 ARG 3HG not found in molecular structure
%READC-ERR: atom 90 ARG QG not found in molecular structure
%READC-ERR: atom 90 ARG 2HD not found in molecular structure
%READC-ERR: atom 90 ARG 3HD not found in molecular structure
%READC-ERR: atom 90 ARG QD not found in molecular structure
%READC-ERR: atom 90 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 90 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 90 ARG QH1 not found in molecular structure
%READC-ERR: atom 90 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 90 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 90 ARG QH2 not found in molecular structure
%READC-ERR: atom 91 THR QG2 not found in molecular structure
%READC-ERR: atom 91 THR 1HG2 not found in molecular structure
%READC-ERR: atom 91 THR 2HG2 not found in molecular structure
%READC-ERR: atom 91 THR 3HG2 not found in molecular structure
%READC-ERR: atom 92 PHE 2HB not found in molecular structure
%READC-ERR: atom 92 PHE 3HB not found in molecular structure
%READC-ERR: atom 92 PHE QB not found in molecular structure
%READC-ERR: atom 92 PHE QD not found in molecular structure
%READC-ERR: atom 92 PHE QE not found in molecular structure
%READC-ERR: atom 92 PHE QR not found in molecular structure
%READC-ERR: atom 93 TYR 2HB not found in molecular structure
%READC-ERR: atom 93 TYR 3HB not found in molecular structure
%READC-ERR: atom 93 TYR QB not found in molecular structure
%READC-ERR: atom 93 TYR QD not found in molecular structure
%READC-ERR: atom 93 TYR QE not found in molecular structure
%READC-ERR: atom 93 TYR QR not found in molecular structure
%READC-ERR: atom 94 VAL QG1 not found in molecular structure
%READC-ERR: atom 94 VAL QG2 not found in molecular structure
%READC-ERR: atom 94 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 94 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 94 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 94 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 94 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 94 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 94 VAL QQG not found in molecular structure
%READC-ERR: atom 95 ILE QG2 not found in molecular structure
%READC-ERR: atom 95 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 95 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 95 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 95 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 95 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 95 ILE QG1 not found in molecular structure
%READC-ERR: atom 95 ILE QD1 not found in molecular structure
%READC-ERR: atom 95 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 95 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 95 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 96 ILE QG2 not found in molecular structure
%READC-ERR: atom 96 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 96 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 96 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 96 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 96 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 96 ILE QG1 not found in molecular structure
%READC-ERR: atom 96 ILE QD1 not found in molecular structure
%READC-ERR: atom 96 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 96 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 96 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 97 TYR 2HB not found in molecular structure
%READC-ERR: atom 97 TYR 3HB not found in molecular structure
%READC-ERR: atom 97 TYR QB not found in molecular structure
%READC-ERR: atom 97 TYR QD not found in molecular structure
%READC-ERR: atom 97 TYR QE not found in molecular structure
%READC-ERR: atom 97 TYR QR not found in molecular structure
%READC-ERR: atom 98 GLY 1HA not found in molecular structure
%READC-ERR: atom 98 GLY 2HA not found in molecular structure
%READC-ERR: atom 98 GLY QA not found in molecular structure
%READC-ERR: atom 99 HIS 2HB not found in molecular structure
%READC-ERR: atom 99 HIS 3HB not found in molecular structure
%READC-ERR: atom 99 HIS QB not found in molecular structure
%READC-ERR: atom 100 ASN 2HB not found in molecular structure
%READC-ERR: atom 100 ASN 3HB not found in molecular structure
%READC-ERR: atom 100 ASN QB not found in molecular structure
%READC-ERR: atom 100 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 100 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 100 ASN QD2 not found in molecular structure
%READC-ERR: atom 101 MET 2HB not found in molecular structure
%READC-ERR: atom 101 MET 3HB not found in molecular structure
%READC-ERR: atom 101 MET QB not found in molecular structure
%READC-ERR: atom 101 MET 2HG not found in molecular structure
%READC-ERR: atom 101 MET 3HG not found in molecular structure
%READC-ERR: atom 101 MET QG not found in molecular structure
%READC-ERR: atom 101 MET QE not found in molecular structure
%READC-ERR: atom 101 MET 1HE not found in molecular structure
%READC-ERR: atom 101 MET 2HE not found in molecular structure
%READC-ERR: atom 101 MET 3HE not found in molecular structure
%READC-ERR: atom 102 CYS 2HB not found in molecular structure
%READC-ERR: atom 102 CYS 3HB not found in molecular structure
%READC-ERR: atom 102 CYS QB not found in molecular structure
%READC-ERR: atom 102 CYS 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 ( $log_level = verbose ) then
CNSsolve> set message=normal echo=on end
CNSsolve> else
CNSsolve> set message=off echo=off end
CNSsolve> end if
CNSsolve>
CNSsolve>
CNSsolve> identity (store1) (none)
SELRPN: 0 atoms have been selected out of 1677
CNSsolve>
CNSsolve> identity (store1) (&atom_build)
SELRPN: 507 atoms have been selected out of 1677
CNSsolve> identity (store1) (store1 or hydrogen)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> show sum(1) (store1)
SELRPN: 830 atoms have been selected out of 1677
SHOW: sum over selected elements = 830.000000
CNSsolve> evaluate ($tobuild=$result)
EVALUATE: symbol $TOBUILD set to 830.000 (real)
CNSsolve>
CNSsolve> !evaluate ($tobuild=0)
CNSsolve>
CNSsolve> if ( $tobuild > 0 ) then
NEXTCD: condition evaluated as true
CNSsolve>
CNSsolve> fix selection=(not(store1)) end
SELRPN: 847 atoms have been selected out of 1677
CNSsolve>
CNSsolve> show sum(1) (store1)
SELRPN: 830 atoms have been selected out of 1677
SHOW: sum over selected elements = 830.000000
CNSsolve> evaluate ($moving=$result)
EVALUATE: symbol $MOVING set to 830.000 (real)
CNSsolve>
CNSsolve> if ( $moving > 0 ) then
NEXTCD: condition evaluated as true
CNSsolve> for $id in id (tag and byres(store1)) loop avco
SELRPN: 102 atoms have been selected out of 1677
FOR ID LOOP: symbol ID set to 1.00000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 1.491667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 1.49167 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 0.051000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.510000E-01 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -2.322667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.32267 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 20.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = 5.578714
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 5.57871 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = 0.752000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.752000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -0.553571
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.553571 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 30.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 9.544600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.54460 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 0.171400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.171400 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -0.286100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.286100 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 42.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 11.144364
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.1444 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -2.271545
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.27155 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -3.388636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.38864 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 56.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 12.031800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.0318 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -4.304400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.30440 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -0.558600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.558600 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 63.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 15.334455
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.3345 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -6.031909
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.03191 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 2.002273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.00227 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 78.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 15.015500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.0155 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -9.731200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.73120 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 3.114000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 3.11400 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 94.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 18.556000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.5560 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -9.909818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.90982 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 5.376909
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 5.37691 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 111.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 19.069444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.0694 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -16.823444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.8234 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 5.156000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 5.15600 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 131.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 22.642900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.6429 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -16.643400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.6434 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 7.688900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 7.68890 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 148.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 23.091091
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.0911 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -20.517818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.5178 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 5.398909
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 5.39891 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 170.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 25.392000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.3920 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -22.764000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.7640 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 7.551750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 7.55175 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 184.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 29.796222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.7962 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -22.968944
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.9689 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 4.022556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 4.02256 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 204.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 28.791091
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.7911 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -28.138727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -28.1387 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 4.108091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 4.10809 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 223.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 32.971111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.9711 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -28.213111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -28.2131 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 2.167111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.16711 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 234.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 31.332455
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.3325 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -32.093636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -32.0936 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 1.502000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 1.50200 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 249.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 26.891636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.8916 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -30.520636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -30.5206 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -0.187091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.187091 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 271.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 29.168778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.1688 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -26.202556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.2026 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -0.510222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.510222 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 282.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 32.531889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.5319 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -28.195111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -28.1951 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -2.700889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.70089 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 293.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 30.259727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.2597 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -28.609273
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -28.6093 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -6.244909
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.24491 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 315.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 26.882667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.8827 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -27.632444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -27.6324 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -5.318111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.31811 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 326.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 24.807545
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.8075 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.089182
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.0892 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -3.075273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.07527 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 21.954545
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.9545 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -26.386727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.3867 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 0.682455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 0.682455 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 360.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 18.788091
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.7881 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.567000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.5670 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -1.112636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.11264 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 379.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 16.647125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.6471 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -24.034875
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.0349 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 2.266750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.26675 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 393.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 13.016000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.0160 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -26.927273
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.9273 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 1.641364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 1.64136 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 412.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 12.293000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.2930 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -22.856800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.8568 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 3.214400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 3.21440 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 419.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 14.953000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.9530 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -19.503444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.5034 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -0.430833
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.430833 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 439.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 12.077600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.0776 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -22.897000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.8970 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -1.810100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.81010 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 453.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 8.341727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.34173 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -23.463727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -23.4637 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 1.178545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 1.17855 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 468.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 9.959789
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.95979 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -16.693895
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.6939 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 2.397632
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.39763 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 489.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 10.715667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.7157 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -17.326889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.3269 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -2.645000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.64500 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 509.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 7.166500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.16650 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -19.809375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.8094 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -5.567750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.56775 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 523.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = 9.489143
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.48914 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -19.864857
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.8649 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -8.821000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.82100 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 533.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 10.298000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.2980 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -20.075875
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.0759 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -12.326750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.3268 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 547.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 12.293778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.2938 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -23.564667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -23.5647 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -15.290778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.2908 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 567.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 16.101125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.1011 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -20.383125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.3831 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -13.528500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.5285 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 581.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 18.381455
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.3815 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -20.428091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.4281 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -17.227727
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.2277 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 600.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 21.443455
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.4435 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -18.322091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.3221 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -15.611727
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.6117 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 614.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 22.098900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.0989 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -16.852200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.8522 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -11.602900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.6029 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 630.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 24.397000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.3970 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -12.840500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.8405 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -11.195700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.1957 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 642.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 26.135636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.1356 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -14.157636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.1576 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -7.778455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.77845 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 661.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 26.632000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.6320 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -9.474364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.47436 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -7.438364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.43836 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 680.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 30.620700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.6207 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -9.938000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.93800 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -4.608400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.60840 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 692.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 33.620421
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.6204 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -7.326105
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.32611 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -1.312842
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.31284 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 713.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 31.820556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.8206 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -3.752111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.75211 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -5.544222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.54422 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 724.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 32.478600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.4786 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -5.840800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.84080 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -9.175000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.17500 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 731.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 35.524500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 35.5245 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -8.937929
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.93793 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -8.224571
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.22457 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 755.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 30.866444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.8664 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -11.203333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.2033 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -10.498111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.4981 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 766.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = 32.434727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.4347 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -14.525909
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.5259 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -8.478773
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.47877 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 790.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 27.754000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.7540 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -16.763636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.7636 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -12.947091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.9471 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 804.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 25.162100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.1621 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -19.102800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.1028 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -10.187400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.1874 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 820.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 23.749571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.7496 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -22.849286
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.8493 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -13.746571
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.7466 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 844.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 18.786600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.7866 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -21.639000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.6390 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -9.438400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.43840 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 861.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 17.465000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.4650 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -25.019000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -25.0190 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -11.522273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.5223 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 883.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 13.234364
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.2344 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.676091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.6761 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -8.467636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.46764 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 905.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 14.564143
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.5641 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -31.575429
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -31.5754 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -8.679071
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.67907 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 929.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 10.471600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.4716 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -30.254200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -30.2542 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -6.880000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.88000 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 936.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 9.243182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.24318 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -29.441455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -29.4415 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -2.492091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.49209 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 951.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 13.915364
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.9154 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -30.572000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -30.5720 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -2.814273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.81427 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 973.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 15.998600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.9986 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -26.343800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.3438 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -4.198300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.19830 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 989.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 19.565556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.5656 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -29.331556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -29.3316 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -4.074333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.07433 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1009.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 22.295273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.2953 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.222182
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.2222 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -6.412455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.41245 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1028.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 23.799636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.7996 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -26.944727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.9447 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -10.212636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.2126 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1042.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 27.289200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.2892 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -26.210400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.2104 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -11.681000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.6810 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1058.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 28.744000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.7440 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -22.545200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.5452 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -10.278200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.2782 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1065.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = 28.859545
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.8595 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -21.251000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.2510 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -4.316636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.31664 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1089.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 32.437182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.4372 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.119273
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.1193 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -8.146727
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.14673 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1104.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 32.740600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.7406 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -20.640000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.6400 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -10.182300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.1823 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1118.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 32.232278
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.2323 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -16.755667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.7557 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -4.818833
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.81883 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1138.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 33.232300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.2323 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -21.445900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.4459 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -4.064500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.06450 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1154.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 36.723909
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 36.7239 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -22.183545
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.1835 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -7.481273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.48127 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1176.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 37.352400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 37.3524 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -17.928100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.9281 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -6.731400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.73140 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1188.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 36.899000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 36.8990 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -17.273000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.2730 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -2.894900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.89490 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1202.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 38.836200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 38.8362 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -21.698400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.6984 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -1.598200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.59820 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1216.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 35.054273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 35.0543 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -20.513455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.5135 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 0.078818
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 0.788182E-01 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1235.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 37.152455
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 37.1525 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -23.928727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -23.9287 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 3.310455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 3.31045 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1250.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 34.608600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 34.6086 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -26.213500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.2135 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 5.992500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 5.99250 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1262.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 33.605000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.6050 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -22.450000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.4500 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 8.222600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 8.22260 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1269.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 34.411273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 34.4113 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -18.866909
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.8669 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 6.410727
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 6.41073 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1291.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 29.857368
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.8574 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -18.957000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.9570 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 9.243474
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 9.24347 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1312.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 27.466727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.4667 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -17.732091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.7321 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 3.727091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 3.72709 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1331.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 24.725182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.7252 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -12.937091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.9371 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 4.438909
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 4.43891 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1348.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 22.263500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.2635 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -15.771000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.7710 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 0.014056
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 0.140556E-01 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1368.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 21.548909
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.5489 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -9.959909
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.95991 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 0.685818
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 0.685818 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1387.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 15.962895
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.9629 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -11.190842
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.1908 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -2.865263
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.86526 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1408.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 16.910700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.9107 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -6.127300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.12730 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -3.296000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.29600 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1420.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 11.439929
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.4399 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -8.281429
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.28143 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -4.131000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.13100 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1444.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 15.640700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.6407 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -7.900700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.90070 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -7.924200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.92420 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1456.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 15.990786
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.9908 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -11.524071
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.5241 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -12.024143
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.0241 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1480.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 20.277273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.2773 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -9.745727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.74573 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -8.332545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.33255 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1494.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 20.216500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.2165 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -13.925556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.9256 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -5.157611
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.15761 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1514.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 24.407158
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.4072 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -8.404158
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.40416 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -4.027368
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.02737 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1535.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 27.362100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.3621 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -12.867900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.8679 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -1.295100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.29510 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1551.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 27.916545
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.9165 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -11.066636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.0666 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 2.577091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.57709 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1570.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 31.848000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.8480 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -13.278455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.2785 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 3.607545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 3.60755 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1589.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 29.528947
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.5289 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -12.484684
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.4847 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 8.188947
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 8.18895 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1610.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 35.421400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 35.4214 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -10.700600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.7006 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 7.885200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 7.88520 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1617.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1677
SHOW: average of selected elements = 39.535267
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 39.5353 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1677
SHOW: average of selected elements = -7.903267
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.90327 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1677
SHOW: average of selected elements = 8.180200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 8.18020 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1635.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 41.729100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.7291 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -10.829200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.8292 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 5.048400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 5.04840 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1649.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 41.162800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.1628 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -14.553700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.5537 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 2.271000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.27100 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1666.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 44.640125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 44.6401 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -16.057625
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.0576 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 2.171875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.17188 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
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 $id) and store1)
CNSsolve>
CNSsolve> end loop avco
CNSsolve>
CNSsolve> do (x=x+random(2.0)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (y=y+random(2.0)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (z=z+random(2.0)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> {- start parameter for the side chain building -}
CNSsolve> parameter
PARRDR> nbonds
NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1.
NBDSET> rexp=2 irexp=2 inhibit=0.25
NBDSET> end
PARRDR> end
CNSsolve>
CNSsolve> {- Friction coefficient, in 1/ps. -}
CNSsolve> do (fbeta=100) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> evaluate ($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: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> do (mass=20) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> igroup interaction
SELRPN> (store1) (store1 or known)
SELRPN: 830 atoms have been selected out of 1677
SELRPN: 1677 atoms have been selected out of 1677
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= 2490
NBONDS: generating intra-molecular exclusion list with mode=-2
MAKINB: mode -2 found 830 exclusions and 0 interactions(1-4)
%atoms " -9 -PHE -HD2 " and " -9 -PHE -HZ " only 0.10 A apart
%atoms " -11 -LYS -HA " and " -11 -LYS -HZ1 " only 0.05 A apart
%atoms " -22 -LEU -HD11" and " -22 -LEU -HD22" only 0.06 A apart
%atoms " -28 -PHE -HE1 " and " -28 -PHE -HE2 " only 0.09 A apart
%atoms " -48 -ARG -HB1 " and " -48 -ARG -CG " only 0.07 A apart
%atoms " -48 -ARG -HD2 " and " -48 -ARG -HH11" only 0.09 A apart
%atoms " -55 -LYS -HD1 " and " -55 -LYS -HE1 " only 0.08 A apart
%atoms " -68 -GLU -HN " and " -68 -GLU -HG2 " only 0.07 A apart
%atoms " -85 -ILE -HG11" and " -85 -ILE -HG23" only 0.07 A apart
%atoms " -88 -ARG -HH12" and " -88 -ARG -HH22" only 0.07 A apart
%atoms " -93 -TYR -HD2 " and " -93 -TYR -HE1 " only 0.07 A apart
%atoms " -94 -VAL -HN " and " -94 -VAL -HG21" only 0.07 A apart
NBONDS: found 105545 intra-atom interactions
NBONDS: found 12 nonbonded violations
%atoms " -80 -LYS -HB2 " and " -80 -LYS -HG1 " only 0.09 A apart
%atoms " -82 -LEU -HB2 " and " -82 -LEU -HD12" only 0.09 A apart
NBONDS: found 103713 intra-atom interactions
NBONDS: found 2 nonbonded violations
NBONDS: found 98003 intra-atom interactions
NBONDS: found 95201 intra-atom interactions
NBONDS: found 95856 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =447511.745 grad(E)=582.910 E(BOND)=75000.830 E(ANGL)=207949.199 |
| E(VDW )=164561.716 |
-------------------------------------------------------------------------------
NBONDS: found 96261 intra-atom interactions
NBONDS: found 96326 intra-atom interactions
NBONDS: found 96359 intra-atom interactions
NBONDS: found 96373 intra-atom interactions
NBONDS: found 96303 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =161787.917 grad(E)=337.252 E(BOND)=25269.005 E(ANGL)=55281.556 |
| E(VDW )=81237.356 |
-------------------------------------------------------------------------------
NBONDS: found 96273 intra-atom interactions
NBONDS: found 96304 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =134811.074 grad(E)=314.993 E(BOND)=22524.581 E(ANGL)=41186.340 |
| E(VDW )=71100.153 |
-------------------------------------------------------------------------------
NBONDS: found 96309 intra-atom interactions
NBONDS: found 96324 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0002 -----------------------
| Etotal =129665.429 grad(E)=308.270 E(BOND)=21039.359 E(ANGL)=38746.919 |
| E(VDW )=69879.151 |
-------------------------------------------------------------------------------
NBONDS: found 96383 intra-atom interactions
NBONDS: found 96346 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0004 -----------------------
| Etotal =127915.446 grad(E)=307.200 E(BOND)=21114.816 E(ANGL)=38125.269 |
| E(VDW )=68675.361 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
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)=536300.783 E(kin)=768.346 temperature=310.562 |
| Etotal =535532.437 grad(E)=712.033 E(BOND)=21114.816 E(ANGL)=38125.269 |
| E(IMPR)=476292.352 |
-------------------------------------------------------------------------------
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=344765.356 E(kin)=57254.801 temperature=23142.110 |
| Etotal =287510.555 grad(E)=423.106 E(BOND)=38083.242 E(ANGL)=106548.522 |
| E(IMPR)=142878.791 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.42633 -18.46427 -3.16260
velocity [A/ps] : -1.70848 -0.24710 0.55296
ang. mom. [amu A/ps] :-204950.42530 424608.09385-194876.59735
kin. ener. [Kcal/mol] : 65.18037
CNSsolve>
CNSsolve> flags include vdw end
CNSsolve>
CNSsolve> minimize powell nstep=50 nprint=10 end
POWELL: number of degrees of freedom= 2490
NBONDS: found 96179 intra-atom interactions
NBONDS: found 95900 intra-atom interactions
NBONDS: found 96154 intra-atom interactions
NBONDS: found 96175 intra-atom interactions
NBONDS: found 96367 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0003 -----------------------
| Etotal =261785.426 grad(E)=394.435 E(BOND)=40379.471 E(ANGL)=66756.702 |
| E(IMPR)=111027.527 E(VDW )=43621.726 |
-------------------------------------------------------------------------------
NBONDS: found 96525 intra-atom interactions
NBONDS: found 96382 intra-atom interactions
NBONDS: found 96373 intra-atom interactions
NBONDS: found 96355 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0005 -----------------------
| Etotal =166460.623 grad(E)=265.696 E(BOND)=20362.972 E(ANGL)=27345.667 |
| E(IMPR)=75167.591 E(VDW )=43584.394 |
-------------------------------------------------------------------------------
NBONDS: found 96345 intra-atom interactions
NBONDS: found 96315 intra-atom interactions
NBONDS: found 96276 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0004 -----------------------
| Etotal =146008.013 grad(E)=264.287 E(BOND)=19820.985 E(ANGL)=22282.116 |
| E(IMPR)=61498.465 E(VDW )=42406.446 |
-------------------------------------------------------------------------------
NBONDS: found 96282 intra-atom interactions
NBONDS: found 96326 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0007 -----------------------
| Etotal =134836.693 grad(E)=255.787 E(BOND)=18478.155 E(ANGL)=16790.958 |
| E(IMPR)=58091.697 E(VDW )=41475.883 |
-------------------------------------------------------------------------------
NBONDS: found 96222 intra-atom interactions
NBONDS: found 96306 intra-atom interactions
--------------- cycle= 50 ------ stepsize= -0.0001 -----------------------
| Etotal =133851.220 grad(E)=260.048 E(BOND)=19178.200 E(ANGL)=18565.415 |
| E(IMPR)=54743.771 E(VDW )=41363.834 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
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)=134610.855 E(kin)=759.635 temperature=307.041 |
| Etotal =133851.220 grad(E)=260.048 E(BOND)=19178.200 E(ANGL)=18565.415 |
| E(IMPR)=54743.771 E(VDW )=41363.834 |
-------------------------------------------------------------------------------
NBONDS: found 96297 intra-atom interactions
NBONDS: found 96303 intra-atom interactions
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=130292.160 E(kin)=3523.409 temperature=1424.145 |
| Etotal =126768.751 grad(E)=260.356 E(BOND)=19663.017 E(ANGL)=17122.162 |
| E(IMPR)=48863.331 E(VDW )=41120.242 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.42718 -18.45144 -3.15995
velocity [A/ps] : 0.06233 -0.05034 -0.20092
ang. mom. [amu A/ps] : 60620.02225 -30640.30348 -2705.86582
kin. ener. [Kcal/mol] : 0.92820
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= 2490
NBONDS: generating intra-molecular exclusion list with mode=-3
MAKINB: mode -3 found 2719 exclusions and 0 interactions(1-4)
NBONDS: found 94430 intra-atom interactions
NBONDS: found 94971 intra-atom interactions
NBONDS: found 94968 intra-atom interactions
NBONDS: found 95034 intra-atom interactions
--------------- cycle= 25 ------ stepsize= 0.0000 -----------------------
| Etotal =48953.224 grad(E)=85.614 E(BOND)=2646.949 E(ANGL)=15314.622 |
| E(IMPR)=30984.291 E(VDW )=7.361 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =48667.620 grad(E)=83.054 E(BOND)=2599.957 E(ANGL)=15071.271 |
| E(IMPR)=30989.601 E(VDW )=6.792 |
-------------------------------------------------------------------------------
POWELL: Line search terminated
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
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)=49411.375 E(kin)=743.757 temperature=300.623 |
| Etotal =48667.619 grad(E)=83.054 E(BOND)=2599.957 E(ANGL)=15071.270 |
| E(IMPR)=30989.601 E(VDW )=6.792 |
-------------------------------------------------------------------------------
NBONDS: found 95043 intra-atom interactions
NBONDS: found 95066 intra-atom interactions
NBONDS: found 95057 intra-atom interactions
NBONDS: found 95134 intra-atom interactions
NBONDS: found 95087 intra-atom interactions
NBONDS: found 95047 intra-atom interactions
NBONDS: found 95065 intra-atom interactions
NBONDS: found 95066 intra-atom interactions
NBONDS: found 95049 intra-atom interactions
NBONDS: found 95027 intra-atom interactions
NBONDS: found 95023 intra-atom interactions
NBONDS: found 95032 intra-atom interactions
NBONDS: found 94977 intra-atom interactions
NBONDS: found 95017 intra-atom interactions
NBONDS: found 95028 intra-atom interactions
NBONDS: found 95034 intra-atom interactions
NBONDS: found 94994 intra-atom interactions
NBONDS: found 95058 intra-atom interactions
NBONDS: found 95075 intra-atom interactions
NBONDS: found 95069 intra-atom interactions
NBONDS: found 95043 intra-atom interactions
NBONDS: found 95016 intra-atom interactions
NBONDS: found 94995 intra-atom interactions
NBONDS: found 94976 intra-atom interactions
NBONDS: found 94978 intra-atom interactions
NBONDS: found 94980 intra-atom interactions
NBONDS: found 95019 intra-atom interactions
NBONDS: found 95045 intra-atom interactions
NBONDS: found 95073 intra-atom interactions
NBONDS: found 95069 intra-atom interactions
NBONDS: found 95032 intra-atom interactions
NBONDS: found 95028 intra-atom interactions
NBONDS: found 95007 intra-atom interactions
NBONDS: found 94995 intra-atom interactions
NBONDS: found 95003 intra-atom interactions
NBONDS: found 95033 intra-atom interactions
NBONDS: found 95036 intra-atom interactions
NBONDS: found 95009 intra-atom interactions
NBONDS: found 94986 intra-atom interactions
NBONDS: found 94963 intra-atom interactions
NBONDS: found 94955 intra-atom interactions
NBONDS: found 94980 intra-atom interactions
NBONDS: found 95005 intra-atom interactions
NBONDS: found 95029 intra-atom interactions
NBONDS: found 95041 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=9087.349 E(kin)=1512.464 temperature=611.330 |
| Etotal =7574.885 grad(E)=183.403 E(BOND)=1455.529 E(ANGL)=2709.062 |
| E(IMPR)=3395.585 E(VDW )=14.709 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 23.42871 -18.44479 -3.15457
velocity [A/ps] : -0.01022 0.11403 0.24023
ang. mom. [amu A/ps] : -8528.13324 11653.99664 -19493.34561
kin. ener. [Kcal/mol] : 1.40485
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= 2490
NBONDS: generating intra-molecular exclusion list with mode=-3
MAKINB: mode -3 found 2719 exclusions and 0 interactions(1-4)
NBONDS: found 95047 intra-atom interactions
NBONDS: found 95036 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =7623.954 grad(E)=346.593 E(BOND)=155.961 E(ANGL)=2163.989 |
| E(DIHE)=73.847 E(IMPR)=5119.686 E(VDW )=110.471 |
-------------------------------------------------------------------------------
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: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> dynamics cartesian
Cartesian Dynamics> nstep=$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)=4468.160 E(kin)=725.515 temperature=293.250 |
| Etotal =3742.645 grad(E)=60.301 E(BOND)=155.961 E(ANGL)=2163.989 |
| E(DIHE)=73.847 E(IMPR)=1238.376 E(VDW )=110.471 |
-------------------------------------------------------------------------------
NBONDS: found 95015 intra-atom interactions
NBONDS: found 94988 intra-atom interactions
NBONDS: found 94963 intra-atom interactions
NBONDS: found 94933 intra-atom interactions
NBONDS: found 94931 intra-atom interactions
NBONDS: found 94998 intra-atom interactions
NBONDS: found 95018 intra-atom interactions
NBONDS: found 95049 intra-atom interactions
NBONDS: found 95050 intra-atom interactions
NBONDS: found 95041 intra-atom interactions
NBONDS: found 95027 intra-atom interactions
NBONDS: found 95024 intra-atom interactions
NBONDS: found 94989 intra-atom interactions
NBONDS: found 94944 intra-atom interactions
NBONDS: found 94939 intra-atom interactions
NBONDS: found 94937 intra-atom interactions
NBONDS: found 94954 intra-atom interactions
NBONDS: found 94957 intra-atom interactions
NBONDS: found 94984 intra-atom interactions
NBONDS: found 94998 intra-atom interactions
NBONDS: found 95062 intra-atom interactions
NBONDS: found 95088 intra-atom interactions
NBONDS: found 95079 intra-atom interactions
NBONDS: found 95029 intra-atom interactions
NBONDS: found 95008 intra-atom interactions
NBONDS: found 94971 intra-atom interactions
NBONDS: found 94928 intra-atom interactions
NBONDS: found 94915 intra-atom interactions
NBONDS: found 94946 intra-atom interactions
NBONDS: found 94991 intra-atom interactions
NBONDS: found 95059 intra-atom interactions
NBONDS: found 95098 intra-atom interactions
NBONDS: found 95116 intra-atom interactions
NBONDS: found 95043 intra-atom interactions
NBONDS: found 94982 intra-atom interactions
NBONDS: found 94945 intra-atom interactions
NBONDS: found 94948 intra-atom interactions
NBONDS: found 94938 intra-atom interactions
NBONDS: found 94961 intra-atom interactions
NBONDS: found 95031 intra-atom interactions
NBONDS: found 95022 intra-atom interactions
NBONDS: found 94991 intra-atom interactions
NBONDS: found 94969 intra-atom interactions
NBONDS: found 94977 intra-atom interactions
NBONDS: found 94978 intra-atom interactions
NBONDS: found 94975 intra-atom interactions
NBONDS: found 95006 intra-atom interactions
NBONDS: found 95034 intra-atom interactions
NBONDS: found 95024 intra-atom interactions
NBONDS: found 95036 intra-atom interactions
NBONDS: found 94999 intra-atom interactions
NBONDS: found 94954 intra-atom interactions
NBONDS: found 94932 intra-atom interactions
NBONDS: found 94899 intra-atom interactions
NBONDS: found 94903 intra-atom interactions
NBONDS: found 94935 intra-atom interactions
NBONDS: found 94960 intra-atom interactions
NBONDS: found 94997 intra-atom interactions
NBONDS: found 95009 intra-atom interactions
NBONDS: found 95000 intra-atom interactions
NBONDS: found 94963 intra-atom interactions
NBONDS: found 94930 intra-atom interactions
NBONDS: found 94884 intra-atom interactions
NBONDS: found 94816 intra-atom interactions
NBONDS: found 94789 intra-atom interactions
NBONDS: found 94844 intra-atom interactions
NBONDS: found 94933 intra-atom interactions
NBONDS: found 94981 intra-atom interactions
NBONDS: found 95071 intra-atom interactions
NBONDS: found 95080 intra-atom interactions
NBONDS: found 95060 intra-atom interactions
NBONDS: found 95013 intra-atom interactions
NBONDS: found 94969 intra-atom interactions
NBONDS: found 94938 intra-atom interactions
NBONDS: found 94928 intra-atom interactions
NBONDS: found 94915 intra-atom interactions
NBONDS: found 94932 intra-atom interactions
NBONDS: found 94974 intra-atom interactions
NBONDS: found 94993 intra-atom interactions
NBONDS: found 94981 intra-atom interactions
NBONDS: found 94960 intra-atom interactions
NBONDS: found 94937 intra-atom interactions
NBONDS: found 94887 intra-atom interactions
NBONDS: found 94870 intra-atom interactions
NBONDS: found 94890 intra-atom interactions
NBONDS: found 94902 intra-atom interactions
NBONDS: found 94956 intra-atom interactions
NBONDS: found 94998 intra-atom interactions
NBONDS: found 95006 intra-atom interactions
NBONDS: found 95010 intra-atom interactions
NBONDS: found 94998 intra-atom interactions
NBONDS: found 94991 intra-atom interactions
NBONDS: found 94987 intra-atom interactions
NBONDS: found 94983 intra-atom interactions
NBONDS: found 94967 intra-atom interactions
NBONDS: found 94967 intra-atom interactions
NBONDS: found 94933 intra-atom interactions
NBONDS: found 94917 intra-atom interactions
NBONDS: found 94927 intra-atom interactions
NBONDS: found 94939 intra-atom interactions
NBONDS: found 94977 intra-atom interactions
NBONDS: found 95012 intra-atom interactions
NBONDS: found 95043 intra-atom interactions
NBONDS: found 95071 intra-atom interactions
NBONDS: found 95087 intra-atom interactions
NBONDS: found 95082 intra-atom interactions
NBONDS: found 95066 intra-atom interactions
NBONDS: found 95025 intra-atom interactions
NBONDS: found 94985 intra-atom interactions
NBONDS: found 94975 intra-atom interactions
NBONDS: found 94972 intra-atom interactions
NBONDS: found 94968 intra-atom interactions
NBONDS: found 94961 intra-atom interactions
NBONDS: found 94943 intra-atom interactions
NBONDS: found 94937 intra-atom interactions
NBONDS: found 94945 intra-atom interactions
NBONDS: found 94967 intra-atom interactions
NBONDS: found 94998 intra-atom interactions
NBONDS: found 95027 intra-atom interactions
NBONDS: found 95008 intra-atom interactions
NBONDS: found 94988 intra-atom interactions
NBONDS: found 94957 intra-atom interactions
NBONDS: found 94931 intra-atom interactions
NBONDS: found 94911 intra-atom interactions
NBONDS: found 94909 intra-atom interactions
NBONDS: found 94932 intra-atom interactions
NBONDS: found 94945 intra-atom interactions
NBONDS: found 94929 intra-atom interactions
NBONDS: found 94927 intra-atom interactions
NBONDS: found 94889 intra-atom interactions
NBONDS: found 94899 intra-atom interactions
NBONDS: found 94903 intra-atom interactions
NBONDS: found 94919 intra-atom interactions
NBONDS: found 94933 intra-atom interactions
NBONDS: found 94953 intra-atom interactions
NBONDS: found 94994 intra-atom interactions
NBONDS: found 95027 intra-atom interactions
NBONDS: found 95051 intra-atom interactions
NBONDS: found 95027 intra-atom interactions
NBONDS: found 94965 intra-atom interactions
NBONDS: found 94954 intra-atom interactions
NBONDS: found 94914 intra-atom interactions
NBONDS: found 94941 intra-atom interactions
NBONDS: found 94949 intra-atom interactions
NBONDS: found 94966 intra-atom interactions
NBONDS: found 94985 intra-atom interactions
NBONDS: found 95002 intra-atom interactions
NBONDS: found 95001 intra-atom interactions
NBONDS: found 94977 intra-atom interactions
NBONDS: found 94946 intra-atom interactions
NBONDS: found 94932 intra-atom interactions
NBONDS: found 94939 intra-atom interactions
NBONDS: found 94938 intra-atom interactions
NBONDS: found 94935 intra-atom interactions
NBONDS: found 94945 intra-atom interactions
NBONDS: found 94968 intra-atom interactions
NBONDS: found 95000 intra-atom interactions
NBONDS: found 95044 intra-atom interactions
NBONDS: found 95039 intra-atom interactions
NBONDS: found 95016 intra-atom interactions
NBONDS: found 95003 intra-atom interactions
NBONDS: found 94987 intra-atom interactions
NBONDS: found 94983 intra-atom interactions
NBONDS: found 94975 intra-atom interactions
NBONDS: found 94989 intra-atom interactions
NBONDS: found 94987 intra-atom interactions
NBONDS: found 95003 intra-atom interactions
NBONDS: found 95023 intra-atom interactions
NBONDS: found 95053 intra-atom interactions
NBONDS: found 95075 intra-atom interactions
NBONDS: found 95087 intra-atom interactions
NBONDS: found 95079 intra-atom interactions
NBONDS: found 95047 intra-atom interactions
NBONDS: found 95007 intra-atom interactions
NBONDS: found 94982 intra-atom interactions
NBONDS: found 94982 intra-atom interactions
NBONDS: found 94975 intra-atom interactions
NBONDS: found 94960 intra-atom interactions
NBONDS: found 94947 intra-atom interactions
NBONDS: found 94932 intra-atom interactions
NBONDS: found 94936 intra-atom interactions
NBONDS: found 94968 intra-atom interactions
NBONDS: found 94998 intra-atom interactions
NBONDS: found 95008 intra-atom interactions
NBONDS: found 95025 intra-atom interactions
NBONDS: found 95016 intra-atom interactions
NBONDS: found 94998 intra-atom interactions
NBONDS: found 94973 intra-atom interactions
NBONDS: found 94965 intra-atom interactions
NBONDS: found 94974 intra-atom interactions
NBONDS: found 94978 intra-atom interactions
NBONDS: found 94975 intra-atom interactions
NBONDS: found 94966 intra-atom interactions
NBONDS: found 94983 intra-atom interactions
NBONDS: found 95001 intra-atom interactions
NBONDS: found 95015 intra-atom interactions
NBONDS: found 95041 intra-atom interactions
NBONDS: found 95072 intra-atom interactions
NBONDS: found 95062 intra-atom interactions
NBONDS: found 95050 intra-atom interactions
NBONDS: found 95028 intra-atom interactions
NBONDS: found 95002 intra-atom interactions
NBONDS: found 94982 intra-atom interactions
NBONDS: found 94960 intra-atom interactions
NBONDS: found 94951 intra-atom interactions
NBONDS: found 94955 intra-atom interactions
NBONDS: found 94951 intra-atom interactions
NBONDS: found 94960 intra-atom interactions
NBONDS: found 94971 intra-atom interactions
NBONDS: found 94978 intra-atom interactions
NBONDS: found 95007 intra-atom interactions
NBONDS: found 95019 intra-atom interactions
NBONDS: found 95034 intra-atom interactions
NBONDS: found 95030 intra-atom interactions
NBONDS: found 95034 intra-atom interactions
NBONDS: found 95017 intra-atom interactions
NBONDS: found 94971 intra-atom interactions
NBONDS: found 94937 intra-atom interactions
NBONDS: found 94901 intra-atom interactions
NBONDS: found 94883 intra-atom interactions
NBONDS: found 94882 intra-atom interactions
NBONDS: found 94883 intra-atom interactions
NBONDS: found 94896 intra-atom interactions
NBONDS: found 94922 intra-atom interactions
NBONDS: found 94951 intra-atom interactions
NBONDS: found 95001 intra-atom interactions
NBONDS: found 95026 intra-atom interactions
NBONDS: found 95059 intra-atom interactions
NBONDS: found 95072 intra-atom interactions
NBONDS: found 95077 intra-atom interactions
NBONDS: found 95076 intra-atom interactions
NBONDS: found 95077 intra-atom interactions
NBONDS: found 95063 intra-atom interactions
NBONDS: found 95049 intra-atom interactions
NBONDS: found 94968 intra-atom interactions
NBONDS: found 94930 intra-atom interactions
NBONDS: found 94910 intra-atom interactions
NBONDS: found 94931 intra-atom interactions
NBONDS: found 94956 intra-atom interactions
NBONDS: found 94953 intra-atom interactions
NBONDS: found 95004 intra-atom interactions
NBONDS: found 95034 intra-atom interactions
NBONDS: found 95041 intra-atom interactions
NBONDS: found 95013 intra-atom interactions
NBONDS: found 94949 intra-atom interactions
NBONDS: found 94908 intra-atom interactions
NBONDS: found 94895 intra-atom interactions
NBONDS: found 94875 intra-atom interactions
NBONDS: found 94880 intra-atom interactions
NBONDS: found 94886 intra-atom interactions
NBONDS: found 94908 intra-atom interactions
NBONDS: found 94973 intra-atom interactions
NBONDS: found 95019 intra-atom interactions
NBONDS: found 95039 intra-atom interactions
NBONDS: found 95014 intra-atom interactions
NBONDS: found 94994 intra-atom interactions
NBONDS: found 94969 intra-atom interactions
NBONDS: found 94975 intra-atom interactions
NBONDS: found 94981 intra-atom interactions
NBONDS: found 94994 intra-atom interactions
NBONDS: found 95010 intra-atom interactions
NBONDS: found 95031 intra-atom interactions
NBONDS: found 95044 intra-atom interactions
NBONDS: found 95064 intra-atom interactions
NBONDS: found 95060 intra-atom interactions
NBONDS: found 95078 intra-atom interactions
NBONDS: found 95124 intra-atom interactions
NBONDS: found 95119 intra-atom interactions
NBONDS: found 95112 intra-atom interactions
NBONDS: found 95085 intra-atom interactions
NBONDS: found 95068 intra-atom interactions
NBONDS: found 95037 intra-atom interactions
NBONDS: found 94966 intra-atom interactions
NBONDS: found 94916 intra-atom interactions
NBONDS: found 94877 intra-atom interactions
NBONDS: found 94866 intra-atom interactions
NBONDS: found 94901 intra-atom interactions
NBONDS: found 94948 intra-atom interactions
NBONDS: found 95015 intra-atom interactions
NBONDS: found 95071 intra-atom interactions
NBONDS: found 95097 intra-atom interactions
NBONDS: found 95106 intra-atom interactions
NBONDS: found 95085 intra-atom interactions
NBONDS: found 95076 intra-atom interactions
NBONDS: found 95027 intra-atom interactions
NBONDS: found 94963 intra-atom interactions
NBONDS: found 94910 intra-atom interactions
NBONDS: found 94868 intra-atom interactions
NBONDS: found 94856 intra-atom interactions
NBONDS: found 94876 intra-atom interactions
NBONDS: found 94910 intra-atom interactions
NBONDS: found 94965 intra-atom interactions
NBONDS: found 95018 intra-atom interactions
NBONDS: found 95064 intra-atom interactions
NBONDS: found 95074 intra-atom interactions
NBONDS: found 95104 intra-atom interactions
NBONDS: found 95105 intra-atom interactions
NBONDS: found 95101 intra-atom interactions
NBONDS: found 95066 intra-atom interactions
NBONDS: found 95027 intra-atom interactions
NBONDS: found 94985 intra-atom interactions
NBONDS: found 94945 intra-atom interactions
NBONDS: found 94930 intra-atom interactions
NBONDS: found 94942 intra-atom interactions
NBONDS: found 94966 intra-atom interactions
NBONDS: found 95000 intra-atom interactions
NBONDS: found 95015 intra-atom interactions
NBONDS: found 95022 intra-atom interactions
NBONDS: found 95018 intra-atom interactions
NBONDS: found 95024 intra-atom interactions
NBONDS: found 95030 intra-atom interactions
NBONDS: found 95028 intra-atom interactions
NBONDS: found 95018 intra-atom interactions
NBONDS: found 94994 intra-atom interactions
NBONDS: found 94965 intra-atom interactions
NBONDS: found 94959 intra-atom interactions
NBONDS: found 94970 intra-atom interactions
NBONDS: found 94977 intra-atom interactions
NBONDS: found 94996 intra-atom interactions
NBONDS: found 95014 intra-atom interactions
NBONDS: found 95028 intra-atom interactions
NBONDS: found 95028 intra-atom interactions
NBONDS: found 95046 intra-atom interactions
NBONDS: found 95047 intra-atom interactions
NBONDS: found 95035 intra-atom interactions
NBONDS: found 95033 intra-atom interactions
NBONDS: found 95032 intra-atom interactions
NBONDS: found 95006 intra-atom interactions
NBONDS: found 94991 intra-atom interactions
NBONDS: found 94981 intra-atom interactions
NBONDS: found 95003 intra-atom interactions
NBONDS: found 95033 intra-atom interactions
NBONDS: found 95082 intra-atom interactions
NBONDS: found 95069 intra-atom interactions
NBONDS: found 95031 intra-atom interactions
NBONDS: found 94987 intra-atom interactions
NBONDS: found 94958 intra-atom interactions
NBONDS: found 94936 intra-atom interactions
NBONDS: found 94923 intra-atom interactions
NBONDS: found 94919 intra-atom interactions
NBONDS: found 94947 intra-atom interactions
NBONDS: found 94978 intra-atom interactions
NBONDS: found 95000 intra-atom interactions
NBONDS: found 95020 intra-atom interactions
NBONDS: found 95004 intra-atom interactions
NBONDS: found 94991 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=43340.288 E(kin)=8719.475 temperature=3524.369 |
| Etotal =34620.814 grad(E)=260.418 E(BOND)=29735.449 E(ANGL)=1222.821 |
| E(DIHE)=9.755 E(IMPR)=3581.241 E(VDW )=71.547 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 24.11943 -18.42401 -3.01426
velocity [A/ps] : -0.03832 3.89675 2.55538
ang. mom. [amu A/ps] : 27085.63223 24057.76249 -27067.59177
kin. ener. [Kcal/mol] : 22.49002
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= 2490
NBONDS: found 95004 intra-atom interactions
NBONDS: found 94994 intra-atom interactions
NBONDS: found 95020 intra-atom interactions
NBONDS: found 95000 intra-atom interactions
NBONDS: found 95176 intra-atom interactions
NBONDS: found 95053 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =2030.742 grad(E)=56.738 E(BOND)=415.431 E(ANGL)=1488.484 |
| E(DIHE)=9.655 E(IMPR)=36.037 E(VDW )=81.136 |
-------------------------------------------------------------------------------
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.
( 48 NE | 48 HE ) 1.340 0.980 0.360 129.957 1000.000
( 53 NE | 53 HE ) 1.203 0.980 0.223 49.545 1000.000
( 57 NE | 57 HE ) 1.276 0.980 0.296 87.451 1000.000
( 88 NE | 88 HE ) 1.134 0.980 0.154 23.677 1000.000
( 90 NE | 90 HE ) 1.332 0.980 0.352 123.558 1000.000
Number of violations greater 0.020: 5
RMS deviation= 0.022
CNSsolve> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 48 CD | 48 NE | 48 HE ) 84.257 118.099 -33.841 174.430 500.000
( 48 HE | 48 NE | 48 CZ ) 150.558 119.249 31.309 149.299 500.000
( 53 CD | 53 NE | 53 HE ) 94.518 118.099 -23.580 84.689 500.000
( 53 HE | 53 NE | 53 CZ ) 140.523 119.249 21.274 68.931 500.000
( 57 CD | 57 NE | 57 HE ) 83.254 118.099 -34.845 184.930 500.000
( 57 HE | 57 NE | 57 CZ ) 152.141 119.249 32.892 164.776 500.000
( 88 CD | 88 NE | 88 HE ) 88.949 118.099 -29.149 129.414 500.000
( 88 HE | 88 NE | 88 CZ ) 146.338 119.249 27.089 111.769 500.000
( 90 CD | 90 NE | 90 HE ) 84.446 118.099 -33.652 172.486 500.000
( 90 HE | 90 NE | 90 CZ ) 150.522 119.249 31.273 148.962 500.000
Number of violations greater 5.000: 10
RMS deviation= 2.275
CNSsolve>
CNSsolve> end if
CNSsolve>
CNSsolve> fix selection=( none ) end
SELRPN: 0 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end if
CNSsolve>
CNSsolve> set echo=false end
SELRPN: 0 atoms have been selected out of 1677
SHOW: zero atoms selected
NEXTCD: condition evaluated as true
SELRPN: 0 atoms have been selected out of 1677
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: 847 atoms have been selected out of 1677
SHOW: average of selected elements = 0.000000
CNSsolve> do (b=$result) (store1 and (attr b < 0.01))
SELRPN: 830 atoms have been selected out of 1677
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: 830 atoms have been selected out of 1677
SHOW: sum over selected elements = 830.000000
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_9_cns.pdb opened.
CNSsolve>
CNSsolve>stop
HEAP: maximum use = 1103596 current use = 0 bytes
HEAP: maximum overhead = 944 current overhead = 64 bytes
============================================================
Maximum dynamic memory allocation: 1103596 bytes
Maximum dynamic memory overhead: 944 bytes
Program started at: 02:09:45 on 28-Dec-04
Program stopped at: 02:10:20 on 28-Dec-04
CPU time used: 24.3600 seconds
============================================================