============================================================
| |
| Crystallography & NMR System (CNS) |
| CNSsolve |
| |
============================================================
Version: 1.1
Status: Developmental version
============================================================
Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano,
P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang,
J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read,
L.M.Rice, T.Simonson, G.L.Warren.
Copyright (c) 1997-1999 Yale University
============================================================
Running on machine: cesg-master.biochem.wisc.edu (Linux,32-bit)
Program started by: lytle
Program started at: 22:35:11 on 19-Jan-06
============================================================
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_2.pdb";
DEFINE>
DEFINE>{* output coordinate file *}
DEFINE>{===>} coordinate_outfile="1xxx_2_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/francis/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>GLY
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =CYS
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =CYS
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =TRP
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =TRP
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =TRP
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =CYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) = end
SEGMNT: 173 residues were inserted into segment " "
CHAIN> end
SEGMENT>end
Status of internal molecular topology database:
-> NATOM= 2794(MAXA= 40000) NBOND= 2828(MAXB= 40000)
-> NTHETA= 5113(MAXT= 80000) NGRP= 175(MAXGRP= 40000)
-> NPHI= 4293(MAXP= 80000) NIMPHI= 1491(MAXIMP= 40000)
-> NNB= 984(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 STRUCTURE FROM CYANA 2.1 14-JAN-06 1PDB
COOR>EXPDTA NMR, 20 STRUCTURES
COOR>REMARK model 2
COOR>ATOM 1 N GLY A 1 55.751 -34.570 -54.129 1.00 75.41
%READC-ERR: atom 1 GLY H not found in molecular structure
%READC-ERR: atom 1 GLY 2HA not found in molecular structure
%READC-ERR: atom 1 GLY 3HA not found in molecular structure
%READC-ERR: atom 2 HIS H not found in molecular structure
%READC-ERR: atom 2 HIS 2HB not found in molecular structure
%READC-ERR: atom 2 HIS 3HB not found in molecular structure
%READC-ERR: atom 3 HIS H not found in molecular structure
%READC-ERR: atom 3 HIS 2HB not found in molecular structure
%READC-ERR: atom 3 HIS 3HB not found in molecular structure
%READC-ERR: atom 4 HIS H not found in molecular structure
%READC-ERR: atom 4 HIS 2HB not found in molecular structure
%READC-ERR: atom 4 HIS 3HB not found in molecular structure
%READC-ERR: atom 5 HIS H not found in molecular structure
%READC-ERR: atom 5 HIS 2HB not found in molecular structure
%READC-ERR: atom 5 HIS 3HB not found in molecular structure
%READC-ERR: atom 6 HIS H not found in molecular structure
%READC-ERR: atom 6 HIS 2HB not found in molecular structure
%READC-ERR: atom 6 HIS 3HB not found in molecular structure
%READC-ERR: atom 7 HIS H not found in molecular structure
%READC-ERR: atom 7 HIS 2HB not found in molecular structure
%READC-ERR: atom 7 HIS 3HB not found in molecular structure
%READC-ERR: atom 8 LEU H not found in molecular structure
%READC-ERR: atom 8 LEU 2HB not found in molecular structure
%READC-ERR: atom 8 LEU 3HB not found in molecular structure
%READC-ERR: atom 8 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 8 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 8 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 8 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 8 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 8 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 9 GLU H not found in molecular structure
%READC-ERR: atom 9 GLU 2HB not found in molecular structure
%READC-ERR: atom 9 GLU 3HB not found in molecular structure
%READC-ERR: atom 9 GLU 2HG not found in molecular structure
%READC-ERR: atom 9 GLU 3HG not found in molecular structure
%READC-ERR: atom 10 CYS H not found in molecular structure
%READC-ERR: atom 10 CYS 2HB not found in molecular structure
%READC-ERR: atom 10 CYS 3HB not found in molecular structure
%READC-ERR: atom 11 SER H not found in molecular structure
%READC-ERR: atom 11 SER 2HB not found in molecular structure
%READC-ERR: atom 11 SER 3HB not found in molecular structure
%READC-ERR: atom 12 SER H not found in molecular structure
%READC-ERR: atom 12 SER 2HB not found in molecular structure
%READC-ERR: atom 12 SER 3HB not found in molecular structure
%READC-ERR: atom 13 ASP H not found in molecular structure
%READC-ERR: atom 13 ASP 2HB not found in molecular structure
%READC-ERR: atom 13 ASP 3HB not found in molecular structure
%READC-ERR: atom 14 SER H not found in molecular structure
%READC-ERR: atom 14 SER 2HB not found in molecular structure
%READC-ERR: atom 14 SER 3HB not found in molecular structure
%READC-ERR: atom 15 LEU H not found in molecular structure
%READC-ERR: atom 15 LEU 2HB not found in molecular structure
%READC-ERR: atom 15 LEU 3HB not found in molecular structure
%READC-ERR: atom 15 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 15 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 15 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 15 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 15 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 15 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 16 GLN H not found in molecular structure
%READC-ERR: atom 16 GLN 2HB not found in molecular structure
%READC-ERR: atom 16 GLN 3HB not found in molecular structure
%READC-ERR: atom 16 GLN 2HG not found in molecular structure
%READC-ERR: atom 16 GLN 3HG not found in molecular structure
%READC-ERR: atom 16 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 16 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 17 LEU H not found in molecular structure
%READC-ERR: atom 17 LEU 2HB not found in molecular structure
%READC-ERR: atom 17 LEU 3HB not found in molecular structure
%READC-ERR: atom 17 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 17 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 17 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 17 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 17 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 17 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 18 HIS H not found in molecular structure
%READC-ERR: atom 18 HIS 2HB not found in molecular structure
%READC-ERR: atom 18 HIS 3HB not found in molecular structure
%READC-ERR: atom 19 ASN H not found in molecular structure
%READC-ERR: atom 19 ASN 2HB not found in molecular structure
%READC-ERR: atom 19 ASN 3HB not found in molecular structure
%READC-ERR: atom 19 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 19 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 20 VAL H not found in molecular structure
%READC-ERR: atom 20 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 20 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 20 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 20 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 20 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 20 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 21 PHE H not found in molecular structure
%READC-ERR: atom 21 PHE 2HB not found in molecular structure
%READC-ERR: atom 21 PHE 3HB not found in molecular structure
%READC-ERR: atom 22 VAL H not found in molecular structure
%READC-ERR: atom 22 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 22 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 22 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 22 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 22 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 22 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 23 TYR H not found in molecular structure
%READC-ERR: atom 23 TYR 2HB not found in molecular structure
%READC-ERR: atom 23 TYR 3HB not found in molecular structure
%READC-ERR: atom 24 GLY H not found in molecular structure
%READC-ERR: atom 24 GLY 2HA not found in molecular structure
%READC-ERR: atom 24 GLY 3HA not found in molecular structure
%READC-ERR: atom 25 SER H not found in molecular structure
%READC-ERR: atom 25 SER 2HB not found in molecular structure
%READC-ERR: atom 25 SER 3HB not found in molecular structure
%READC-ERR: atom 26 PHE H not found in molecular structure
%READC-ERR: atom 26 PHE 2HB not found in molecular structure
%READC-ERR: atom 26 PHE 3HB not found in molecular structure
%READC-ERR: atom 27 GLN H not found in molecular structure
%READC-ERR: atom 27 GLN 2HB not found in molecular structure
%READC-ERR: atom 27 GLN 3HB not found in molecular structure
%READC-ERR: atom 27 GLN 2HG not found in molecular structure
%READC-ERR: atom 27 GLN 3HG not found in molecular structure
%READC-ERR: atom 27 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 27 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 28 ASP H not found in molecular structure
%READC-ERR: atom 28 ASP 2HB not found in molecular structure
%READC-ERR: atom 28 ASP 3HB not found in molecular structure
%READC-ERR: atom 29 PRO 2HB not found in molecular structure
%READC-ERR: atom 29 PRO 3HB not found in molecular structure
%READC-ERR: atom 29 PRO 2HG not found in molecular structure
%READC-ERR: atom 29 PRO 3HG not found in molecular structure
%READC-ERR: atom 29 PRO 2HD not found in molecular structure
%READC-ERR: atom 29 PRO 3HD not found in molecular structure
%READC-ERR: atom 30 ASP H not found in molecular structure
%READC-ERR: atom 30 ASP 2HB not found in molecular structure
%READC-ERR: atom 30 ASP 3HB not found in molecular structure
%READC-ERR: atom 31 VAL H not found in molecular structure
%READC-ERR: atom 31 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 31 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 31 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 31 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 31 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 31 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 32 ILE H not found in molecular structure
%READC-ERR: atom 32 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 32 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 32 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 32 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 32 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 32 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 32 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 32 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 33 ASN H not found in molecular structure
%READC-ERR: atom 33 ASN 2HB not found in molecular structure
%READC-ERR: atom 33 ASN 3HB not found in molecular structure
%READC-ERR: atom 33 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 33 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 34 VAL H not found in molecular structure
%READC-ERR: atom 34 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 34 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 34 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 34 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 34 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 34 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 35 MET H not found in molecular structure
%READC-ERR: atom 35 MET 2HB not found in molecular structure
%READC-ERR: atom 35 MET 3HB not found in molecular structure
%READC-ERR: atom 35 MET 2HG not found in molecular structure
%READC-ERR: atom 35 MET 3HG not found in molecular structure
%READC-ERR: atom 35 MET 1HE not found in molecular structure
%READC-ERR: atom 35 MET 2HE not found in molecular structure
%READC-ERR: atom 35 MET 3HE not found in molecular structure
%READC-ERR: atom 36 LEU H not found in molecular structure
%READC-ERR: atom 36 LEU 2HB not found in molecular structure
%READC-ERR: atom 36 LEU 3HB not found in molecular structure
%READC-ERR: atom 36 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 36 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 36 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 36 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 36 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 36 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 37 ASP H not found in molecular structure
%READC-ERR: atom 37 ASP 2HB not found in molecular structure
%READC-ERR: atom 37 ASP 3HB not found in molecular structure
%READC-ERR: atom 38 ARG H not found in molecular structure
%READC-ERR: atom 38 ARG 2HB not found in molecular structure
%READC-ERR: atom 38 ARG 3HB not found in molecular structure
%READC-ERR: atom 38 ARG 2HG not found in molecular structure
%READC-ERR: atom 38 ARG 3HG not found in molecular structure
%READC-ERR: atom 38 ARG 2HD not found in molecular structure
%READC-ERR: atom 38 ARG 3HD not found in molecular structure
%READC-ERR: atom 38 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 38 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 38 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 38 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 39 THR H 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 PRO 2HB not found in molecular structure
%READC-ERR: atom 40 PRO 3HB not found in molecular structure
%READC-ERR: atom 40 PRO 2HG not found in molecular structure
%READC-ERR: atom 40 PRO 3HG not found in molecular structure
%READC-ERR: atom 40 PRO 2HD not found in molecular structure
%READC-ERR: atom 40 PRO 3HD not found in molecular structure
%READC-ERR: atom 41 GLU H not found in molecular structure
%READC-ERR: atom 41 GLU 2HB not found in molecular structure
%READC-ERR: atom 41 GLU 3HB not found in molecular structure
%READC-ERR: atom 41 GLU 2HG not found in molecular structure
%READC-ERR: atom 41 GLU 3HG not found in molecular structure
%READC-ERR: atom 42 ILE H not found in molecular structure
%READC-ERR: atom 42 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 42 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 42 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 42 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 42 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 42 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 42 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 42 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 43 VAL H not found in molecular structure
%READC-ERR: atom 43 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 43 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 43 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 43 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 43 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 43 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 44 SER H not found in molecular structure
%READC-ERR: atom 44 SER 2HB not found in molecular structure
%READC-ERR: atom 44 SER 3HB not found in molecular structure
%READC-ERR: atom 45 ALA H not found in molecular structure
%READC-ERR: atom 45 ALA 1HB not found in molecular structure
%READC-ERR: atom 45 ALA 2HB not found in molecular structure
%READC-ERR: atom 45 ALA 3HB not found in molecular structure
%READC-ERR: atom 46 THR H not found in molecular structure
%READC-ERR: atom 46 THR 1HG2 not found in molecular structure
%READC-ERR: atom 46 THR 2HG2 not found in molecular structure
%READC-ERR: atom 46 THR 3HG2 not found in molecular structure
%READC-ERR: atom 47 LEU H not found in molecular structure
%READC-ERR: atom 47 LEU 2HB not found in molecular structure
%READC-ERR: atom 47 LEU 3HB not found in molecular structure
%READC-ERR: atom 47 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 47 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 47 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 47 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 47 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 47 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 48 PRO 2HB not found in molecular structure
%READC-ERR: atom 48 PRO 3HB not found in molecular structure
%READC-ERR: atom 48 PRO 2HG not found in molecular structure
%READC-ERR: atom 48 PRO 3HG not found in molecular structure
%READC-ERR: atom 48 PRO 2HD not found in molecular structure
%READC-ERR: atom 48 PRO 3HD not found in molecular structure
%READC-ERR: atom 49 GLY H not found in molecular structure
%READC-ERR: atom 49 GLY 2HA not found in molecular structure
%READC-ERR: atom 49 GLY 3HA not found in molecular structure
%READC-ERR: atom 50 PHE H not found in molecular structure
%READC-ERR: atom 50 PHE 2HB not found in molecular structure
%READC-ERR: atom 50 PHE 3HB not found in molecular structure
%READC-ERR: atom 51 GLN H not found in molecular structure
%READC-ERR: atom 51 GLN 2HB not found in molecular structure
%READC-ERR: atom 51 GLN 3HB not found in molecular structure
%READC-ERR: atom 51 GLN 2HG not found in molecular structure
%READC-ERR: atom 51 GLN 3HG not found in molecular structure
%READC-ERR: atom 51 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 51 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 52 ARG H not found in molecular structure
%READC-ERR: atom 52 ARG 2HB not found in molecular structure
%READC-ERR: atom 52 ARG 3HB not found in molecular structure
%READC-ERR: atom 52 ARG 2HG not found in molecular structure
%READC-ERR: atom 52 ARG 3HG not found in molecular structure
%READC-ERR: atom 52 ARG 2HD not found in molecular structure
%READC-ERR: atom 52 ARG 3HD not found in molecular structure
%READC-ERR: atom 52 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 52 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 52 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 52 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 53 PHE H not found in molecular structure
%READC-ERR: atom 53 PHE 2HB not found in molecular structure
%READC-ERR: atom 53 PHE 3HB not found in molecular structure
%READC-ERR: atom 54 ARG H not found in molecular structure
%READC-ERR: atom 54 ARG 2HB not found in molecular structure
%READC-ERR: atom 54 ARG 3HB not found in molecular structure
%READC-ERR: atom 54 ARG 2HG not found in molecular structure
%READC-ERR: atom 54 ARG 3HG not found in molecular structure
%READC-ERR: atom 54 ARG 2HD not found in molecular structure
%READC-ERR: atom 54 ARG 3HD not found in molecular structure
%READC-ERR: atom 54 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 54 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 54 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 54 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 55 LEU H not found in molecular structure
%READC-ERR: atom 55 LEU 2HB not found in molecular structure
%READC-ERR: atom 55 LEU 3HB not found in molecular structure
%READC-ERR: atom 55 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 55 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 55 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 55 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 55 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 55 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 56 LYS H 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 2HG not found in molecular structure
%READC-ERR: atom 56 LYS 3HG 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 2HE not found in molecular structure
%READC-ERR: atom 56 LYS 3HE 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 57 GLY H not found in molecular structure
%READC-ERR: atom 57 GLY 2HA not found in molecular structure
%READC-ERR: atom 57 GLY 3HA not found in molecular structure
%READC-ERR: atom 58 ARG H not found in molecular structure
%READC-ERR: atom 58 ARG 2HB not found in molecular structure
%READC-ERR: atom 58 ARG 3HB not found in molecular structure
%READC-ERR: atom 58 ARG 2HG not found in molecular structure
%READC-ERR: atom 58 ARG 3HG not found in molecular structure
%READC-ERR: atom 58 ARG 2HD not found in molecular structure
%READC-ERR: atom 58 ARG 3HD not found in molecular structure
%READC-ERR: atom 58 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 58 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 58 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 58 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 59 LEU H not found in molecular structure
%READC-ERR: atom 59 LEU 2HB not found in molecular structure
%READC-ERR: atom 59 LEU 3HB not found in molecular structure
%READC-ERR: atom 59 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 59 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 59 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 59 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 59 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 59 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 60 TYR H not found in molecular structure
%READC-ERR: atom 60 TYR 2HB not found in molecular structure
%READC-ERR: atom 60 TYR 3HB not found in molecular structure
%READC-ERR: atom 61 PRO 2HB not found in molecular structure
%READC-ERR: atom 61 PRO 3HB not found in molecular structure
%READC-ERR: atom 61 PRO 2HG not found in molecular structure
%READC-ERR: atom 61 PRO 3HG not found in molecular structure
%READC-ERR: atom 61 PRO 2HD not found in molecular structure
%READC-ERR: atom 61 PRO 3HD not found in molecular structure
%READC-ERR: atom 62 CYS H not found in molecular structure
%READC-ERR: atom 62 CYS 2HB not found in molecular structure
%READC-ERR: atom 62 CYS 3HB not found in molecular structure
%READC-ERR: atom 63 ILE H not found in molecular structure
%READC-ERR: atom 63 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 63 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 63 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 63 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 63 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 63 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 63 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 63 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 64 VAL H not found in molecular structure
%READC-ERR: atom 64 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 64 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 64 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 64 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 64 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 64 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 65 PRO 2HB not found in molecular structure
%READC-ERR: atom 65 PRO 3HB not found in molecular structure
%READC-ERR: atom 65 PRO 2HG not found in molecular structure
%READC-ERR: atom 65 PRO 3HG not found in molecular structure
%READC-ERR: atom 65 PRO 2HD not found in molecular structure
%READC-ERR: atom 65 PRO 3HD not found in molecular structure
%READC-ERR: atom 66 SER H not found in molecular structure
%READC-ERR: atom 66 SER 2HB not found in molecular structure
%READC-ERR: atom 66 SER 3HB not found in molecular structure
%READC-ERR: atom 67 GLU H not found in molecular structure
%READC-ERR: atom 67 GLU 2HB not found in molecular structure
%READC-ERR: atom 67 GLU 3HB not found in molecular structure
%READC-ERR: atom 67 GLU 2HG not found in molecular structure
%READC-ERR: atom 67 GLU 3HG not found in molecular structure
%READC-ERR: atom 68 LYS H not found in molecular structure
%READC-ERR: atom 68 LYS 2HB not found in molecular structure
%READC-ERR: atom 68 LYS 3HB not found in molecular structure
%READC-ERR: atom 68 LYS 2HG not found in molecular structure
%READC-ERR: atom 68 LYS 3HG not found in molecular structure
%READC-ERR: atom 68 LYS 2HD not found in molecular structure
%READC-ERR: atom 68 LYS 3HD not found in molecular structure
%READC-ERR: atom 68 LYS 2HE not found in molecular structure
%READC-ERR: atom 68 LYS 3HE not found in molecular structure
%READC-ERR: atom 68 LYS 1HZ not found in molecular structure
%READC-ERR: atom 68 LYS 2HZ not found in molecular structure
%READC-ERR: atom 68 LYS 3HZ not found in molecular structure
%READC-ERR: atom 69 GLY H not found in molecular structure
%READC-ERR: atom 69 GLY 2HA not found in molecular structure
%READC-ERR: atom 69 GLY 3HA not found in molecular structure
%READC-ERR: atom 70 GLU H not found in molecular structure
%READC-ERR: atom 70 GLU 2HB not found in molecular structure
%READC-ERR: atom 70 GLU 3HB not found in molecular structure
%READC-ERR: atom 70 GLU 2HG not found in molecular structure
%READC-ERR: atom 70 GLU 3HG not found in molecular structure
%READC-ERR: atom 71 VAL H 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 72 HIS H not found in molecular structure
%READC-ERR: atom 72 HIS 2HB not found in molecular structure
%READC-ERR: atom 72 HIS 3HB not found in molecular structure
%READC-ERR: atom 73 GLY H not found in molecular structure
%READC-ERR: atom 73 GLY 2HA not found in molecular structure
%READC-ERR: atom 73 GLY 3HA not found in molecular structure
%READC-ERR: atom 74 LYS H not found in molecular structure
%READC-ERR: atom 74 LYS 2HB not found in molecular structure
%READC-ERR: atom 74 LYS 3HB not found in molecular structure
%READC-ERR: atom 74 LYS 2HG not found in molecular structure
%READC-ERR: atom 74 LYS 3HG not found in molecular structure
%READC-ERR: atom 74 LYS 2HD not found in molecular structure
%READC-ERR: atom 74 LYS 3HD not found in molecular structure
%READC-ERR: atom 74 LYS 2HE not found in molecular structure
%READC-ERR: atom 74 LYS 3HE not found in molecular structure
%READC-ERR: atom 74 LYS 1HZ not found in molecular structure
%READC-ERR: atom 74 LYS 2HZ not found in molecular structure
%READC-ERR: atom 74 LYS 3HZ not found in molecular structure
%READC-ERR: atom 75 VAL H not found in molecular structure
%READC-ERR: atom 75 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 75 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 75 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 75 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 75 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 75 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 76 LEU H 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 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 77 MET H not found in molecular structure
%READC-ERR: atom 77 MET 2HB not found in molecular structure
%READC-ERR: atom 77 MET 3HB not found in molecular structure
%READC-ERR: atom 77 MET 2HG not found in molecular structure
%READC-ERR: atom 77 MET 3HG not found in molecular structure
%READC-ERR: atom 77 MET 1HE not found in molecular structure
%READC-ERR: atom 77 MET 2HE not found in molecular structure
%READC-ERR: atom 77 MET 3HE not found in molecular structure
%READC-ERR: atom 78 GLY H not found in molecular structure
%READC-ERR: atom 78 GLY 2HA not found in molecular structure
%READC-ERR: atom 78 GLY 3HA not found in molecular structure
%READC-ERR: atom 79 VAL H not found in molecular structure
%READC-ERR: atom 79 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 79 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 79 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 79 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 79 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 79 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 80 THR H not found in molecular structure
%READC-ERR: atom 80 THR 1HG2 not found in molecular structure
%READC-ERR: atom 80 THR 2HG2 not found in molecular structure
%READC-ERR: atom 80 THR 3HG2 not found in molecular structure
%READC-ERR: atom 81 SER H not found in molecular structure
%READC-ERR: atom 81 SER 2HB not found in molecular structure
%READC-ERR: atom 81 SER 3HB not found in molecular structure
%READC-ERR: atom 82 ASP H not found in molecular structure
%READC-ERR: atom 82 ASP 2HB not found in molecular structure
%READC-ERR: atom 82 ASP 3HB not found in molecular structure
%READC-ERR: atom 83 GLU H not found in molecular structure
%READC-ERR: atom 83 GLU 2HB not found in molecular structure
%READC-ERR: atom 83 GLU 3HB not found in molecular structure
%READC-ERR: atom 83 GLU 2HG not found in molecular structure
%READC-ERR: atom 83 GLU 3HG not found in molecular structure
%READC-ERR: atom 84 LEU H not found in molecular structure
%READC-ERR: atom 84 LEU 2HB not found in molecular structure
%READC-ERR: atom 84 LEU 3HB not found in molecular structure
%READC-ERR: atom 84 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 84 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 84 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 84 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 84 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 84 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 85 GLU H not found in molecular structure
%READC-ERR: atom 85 GLU 2HB not found in molecular structure
%READC-ERR: atom 85 GLU 3HB not found in molecular structure
%READC-ERR: atom 85 GLU 2HG not found in molecular structure
%READC-ERR: atom 85 GLU 3HG not found in molecular structure
%READC-ERR: atom 86 ASN H not found in molecular structure
%READC-ERR: atom 86 ASN 2HB not found in molecular structure
%READC-ERR: atom 86 ASN 3HB not found in molecular structure
%READC-ERR: atom 86 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 86 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 87 LEU H not found in molecular structure
%READC-ERR: atom 87 LEU 2HB not found in molecular structure
%READC-ERR: atom 87 LEU 3HB not found in molecular structure
%READC-ERR: atom 87 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 87 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 87 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 87 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 87 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 87 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 88 ASP H not found in molecular structure
%READC-ERR: atom 88 ASP 2HB not found in molecular structure
%READC-ERR: atom 88 ASP 3HB not found in molecular structure
%READC-ERR: atom 89 ALA H not found in molecular structure
%READC-ERR: atom 89 ALA 1HB not found in molecular structure
%READC-ERR: atom 89 ALA 2HB not found in molecular structure
%READC-ERR: atom 89 ALA 3HB not found in molecular structure
%READC-ERR: atom 90 VAL H not found in molecular structure
%READC-ERR: atom 90 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 90 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 90 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 90 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 90 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 90 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 91 GLU H not found in molecular structure
%READC-ERR: atom 91 GLU 2HB not found in molecular structure
%READC-ERR: atom 91 GLU 3HB not found in molecular structure
%READC-ERR: atom 91 GLU 2HG not found in molecular structure
%READC-ERR: atom 91 GLU 3HG not found in molecular structure
%READC-ERR: atom 92 GLY H not found in molecular structure
%READC-ERR: atom 92 GLY 2HA not found in molecular structure
%READC-ERR: atom 92 GLY 3HA not found in molecular structure
%READC-ERR: atom 93 ASN H not found in molecular structure
%READC-ERR: atom 93 ASN 2HB not found in molecular structure
%READC-ERR: atom 93 ASN 3HB not found in molecular structure
%READC-ERR: atom 93 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 93 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 94 GLU H not found in molecular structure
%READC-ERR: atom 94 GLU 2HB not found in molecular structure
%READC-ERR: atom 94 GLU 3HB not found in molecular structure
%READC-ERR: atom 94 GLU 2HG not found in molecular structure
%READC-ERR: atom 94 GLU 3HG not found in molecular structure
%READC-ERR: atom 95 TYR H not found in molecular structure
%READC-ERR: atom 95 TYR 2HB not found in molecular structure
%READC-ERR: atom 95 TYR 3HB not found in molecular structure
%READC-ERR: atom 96 GLU H not found in molecular structure
%READC-ERR: atom 96 GLU 2HB not found in molecular structure
%READC-ERR: atom 96 GLU 3HB not found in molecular structure
%READC-ERR: atom 96 GLU 2HG not found in molecular structure
%READC-ERR: atom 96 GLU 3HG not found in molecular structure
%READC-ERR: atom 97 ARG H not found in molecular structure
%READC-ERR: atom 97 ARG 2HB not found in molecular structure
%READC-ERR: atom 97 ARG 3HB not found in molecular structure
%READC-ERR: atom 97 ARG 2HG not found in molecular structure
%READC-ERR: atom 97 ARG 3HG not found in molecular structure
%READC-ERR: atom 97 ARG 2HD not found in molecular structure
%READC-ERR: atom 97 ARG 3HD not found in molecular structure
%READC-ERR: atom 97 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 97 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 97 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 97 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 98 VAL H not found in molecular structure
%READC-ERR: atom 98 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 98 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 98 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 98 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 98 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 98 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 99 THR H not found in molecular structure
%READC-ERR: atom 99 THR 1HG2 not found in molecular structure
%READC-ERR: atom 99 THR 2HG2 not found in molecular structure
%READC-ERR: atom 99 THR 3HG2 not found in molecular structure
%READC-ERR: atom 100 VAL H not found in molecular structure
%READC-ERR: atom 100 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 100 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 100 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 100 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 100 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 100 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 101 GLY H not found in molecular structure
%READC-ERR: atom 101 GLY 2HA not found in molecular structure
%READC-ERR: atom 101 GLY 3HA not found in molecular structure
%READC-ERR: atom 102 ILE H not found in molecular structure
%READC-ERR: atom 102 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 102 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 102 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 102 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 102 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 102 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 102 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 102 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 103 VAL H not found in molecular structure
%READC-ERR: atom 103 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 103 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 103 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 103 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 103 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 103 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 104 ARG H not found in molecular structure
%READC-ERR: atom 104 ARG 2HB not found in molecular structure
%READC-ERR: atom 104 ARG 3HB not found in molecular structure
%READC-ERR: atom 104 ARG 2HG not found in molecular structure
%READC-ERR: atom 104 ARG 3HG not found in molecular structure
%READC-ERR: atom 104 ARG 2HD not found in molecular structure
%READC-ERR: atom 104 ARG 3HD not found in molecular structure
%READC-ERR: atom 104 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 104 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 104 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 104 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 105 GLU H not found in molecular structure
%READC-ERR: atom 105 GLU 2HB not found in molecular structure
%READC-ERR: atom 105 GLU 3HB not found in molecular structure
%READC-ERR: atom 105 GLU 2HG not found in molecular structure
%READC-ERR: atom 105 GLU 3HG not found in molecular structure
%READC-ERR: atom 106 ASP H not found in molecular structure
%READC-ERR: atom 106 ASP 2HB not found in molecular structure
%READC-ERR: atom 106 ASP 3HB not found in molecular structure
%READC-ERR: atom 107 ASN H not found in molecular structure
%READC-ERR: atom 107 ASN 2HB not found in molecular structure
%READC-ERR: atom 107 ASN 3HB not found in molecular structure
%READC-ERR: atom 107 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 107 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 108 SER H not found in molecular structure
%READC-ERR: atom 108 SER 2HB not found in molecular structure
%READC-ERR: atom 108 SER 3HB not found in molecular structure
%READC-ERR: atom 109 GLU H not found in molecular structure
%READC-ERR: atom 109 GLU 2HB not found in molecular structure
%READC-ERR: atom 109 GLU 3HB not found in molecular structure
%READC-ERR: atom 109 GLU 2HG not found in molecular structure
%READC-ERR: atom 109 GLU 3HG not found in molecular structure
%READC-ERR: atom 110 LYS H not found in molecular structure
%READC-ERR: atom 110 LYS 2HB not found in molecular structure
%READC-ERR: atom 110 LYS 3HB not found in molecular structure
%READC-ERR: atom 110 LYS 2HG not found in molecular structure
%READC-ERR: atom 110 LYS 3HG not found in molecular structure
%READC-ERR: atom 110 LYS 2HD not found in molecular structure
%READC-ERR: atom 110 LYS 3HD not found in molecular structure
%READC-ERR: atom 110 LYS 2HE not found in molecular structure
%READC-ERR: atom 110 LYS 3HE not found in molecular structure
%READC-ERR: atom 110 LYS 1HZ not found in molecular structure
%READC-ERR: atom 110 LYS 2HZ not found in molecular structure
%READC-ERR: atom 110 LYS 3HZ not found in molecular structure
%READC-ERR: atom 111 MET H not found in molecular structure
%READC-ERR: atom 111 MET 2HB not found in molecular structure
%READC-ERR: atom 111 MET 3HB not found in molecular structure
%READC-ERR: atom 111 MET 2HG not found in molecular structure
%READC-ERR: atom 111 MET 3HG not found in molecular structure
%READC-ERR: atom 111 MET 1HE not found in molecular structure
%READC-ERR: atom 111 MET 2HE not found in molecular structure
%READC-ERR: atom 111 MET 3HE not found in molecular structure
%READC-ERR: atom 112 ALA H not found in molecular structure
%READC-ERR: atom 112 ALA 1HB not found in molecular structure
%READC-ERR: atom 112 ALA 2HB not found in molecular structure
%READC-ERR: atom 112 ALA 3HB not found in molecular structure
%READC-ERR: atom 113 VAL H not found in molecular structure
%READC-ERR: atom 113 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 113 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 113 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 113 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 113 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 113 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 114 LYS H not found in molecular structure
%READC-ERR: atom 114 LYS 2HB not found in molecular structure
%READC-ERR: atom 114 LYS 3HB not found in molecular structure
%READC-ERR: atom 114 LYS 2HG not found in molecular structure
%READC-ERR: atom 114 LYS 3HG not found in molecular structure
%READC-ERR: atom 114 LYS 2HD not found in molecular structure
%READC-ERR: atom 114 LYS 3HD not found in molecular structure
%READC-ERR: atom 114 LYS 2HE not found in molecular structure
%READC-ERR: atom 114 LYS 3HE not found in molecular structure
%READC-ERR: atom 114 LYS 1HZ not found in molecular structure
%READC-ERR: atom 114 LYS 2HZ not found in molecular structure
%READC-ERR: atom 114 LYS 3HZ not found in molecular structure
%READC-ERR: atom 115 THR H not found in molecular structure
%READC-ERR: atom 115 THR 1HG2 not found in molecular structure
%READC-ERR: atom 115 THR 2HG2 not found in molecular structure
%READC-ERR: atom 115 THR 3HG2 not found in molecular structure
%READC-ERR: atom 116 TYR H not found in molecular structure
%READC-ERR: atom 116 TYR 2HB not found in molecular structure
%READC-ERR: atom 116 TYR 3HB not found in molecular structure
%READC-ERR: atom 117 MET H not found in molecular structure
%READC-ERR: atom 117 MET 2HB not found in molecular structure
%READC-ERR: atom 117 MET 3HB not found in molecular structure
%READC-ERR: atom 117 MET 2HG not found in molecular structure
%READC-ERR: atom 117 MET 3HG not found in molecular structure
%READC-ERR: atom 117 MET 1HE not found in molecular structure
%READC-ERR: atom 117 MET 2HE not found in molecular structure
%READC-ERR: atom 117 MET 3HE not found in molecular structure
%READC-ERR: atom 118 TRP H not found in molecular structure
%READC-ERR: atom 118 TRP 2HB not found in molecular structure
%READC-ERR: atom 118 TRP 3HB not found in molecular structure
%READC-ERR: atom 119 ILE H not found in molecular structure
%READC-ERR: atom 119 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 119 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 119 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 119 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 119 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 119 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 119 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 119 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 120 ASN H not found in molecular structure
%READC-ERR: atom 120 ASN 2HB not found in molecular structure
%READC-ERR: atom 120 ASN 3HB not found in molecular structure
%READC-ERR: atom 120 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 120 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 121 LYS H not found in molecular structure
%READC-ERR: atom 121 LYS 2HB not found in molecular structure
%READC-ERR: atom 121 LYS 3HB not found in molecular structure
%READC-ERR: atom 121 LYS 2HG not found in molecular structure
%READC-ERR: atom 121 LYS 3HG not found in molecular structure
%READC-ERR: atom 121 LYS 2HD not found in molecular structure
%READC-ERR: atom 121 LYS 3HD not found in molecular structure
%READC-ERR: atom 121 LYS 2HE not found in molecular structure
%READC-ERR: atom 121 LYS 3HE not found in molecular structure
%READC-ERR: atom 121 LYS 1HZ not found in molecular structure
%READC-ERR: atom 121 LYS 2HZ not found in molecular structure
%READC-ERR: atom 121 LYS 3HZ not found in molecular structure
%READC-ERR: atom 122 ALA H not found in molecular structure
%READC-ERR: atom 122 ALA 1HB not found in molecular structure
%READC-ERR: atom 122 ALA 2HB not found in molecular structure
%READC-ERR: atom 122 ALA 3HB not found in molecular structure
%READC-ERR: atom 123 ASP H not found in molecular structure
%READC-ERR: atom 123 ASP 2HB not found in molecular structure
%READC-ERR: atom 123 ASP 3HB not found in molecular structure
%READC-ERR: atom 124 PRO 2HB not found in molecular structure
%READC-ERR: atom 124 PRO 3HB not found in molecular structure
%READC-ERR: atom 124 PRO 2HG not found in molecular structure
%READC-ERR: atom 124 PRO 3HG not found in molecular structure
%READC-ERR: atom 124 PRO 2HD not found in molecular structure
%READC-ERR: atom 124 PRO 3HD not found in molecular structure
%READC-ERR: atom 125 ASP H not found in molecular structure
%READC-ERR: atom 125 ASP 2HB not found in molecular structure
%READC-ERR: atom 125 ASP 3HB not found in molecular structure
%READC-ERR: atom 126 MET H not found in molecular structure
%READC-ERR: atom 126 MET 2HB not found in molecular structure
%READC-ERR: atom 126 MET 3HB not found in molecular structure
%READC-ERR: atom 126 MET 2HG not found in molecular structure
%READC-ERR: atom 126 MET 3HG not found in molecular structure
%READC-ERR: atom 126 MET 1HE not found in molecular structure
%READC-ERR: atom 126 MET 2HE not found in molecular structure
%READC-ERR: atom 126 MET 3HE not found in molecular structure
%READC-ERR: atom 127 PHE H not found in molecular structure
%READC-ERR: atom 127 PHE 2HB not found in molecular structure
%READC-ERR: atom 127 PHE 3HB not found in molecular structure
%READC-ERR: atom 128 GLY H not found in molecular structure
%READC-ERR: atom 128 GLY 2HA not found in molecular structure
%READC-ERR: atom 128 GLY 3HA not found in molecular structure
%READC-ERR: atom 129 GLU H not found in molecular structure
%READC-ERR: atom 129 GLU 2HB not found in molecular structure
%READC-ERR: atom 129 GLU 3HB not found in molecular structure
%READC-ERR: atom 129 GLU 2HG not found in molecular structure
%READC-ERR: atom 129 GLU 3HG not found in molecular structure
%READC-ERR: atom 130 TRP H not found in molecular structure
%READC-ERR: atom 130 TRP 2HB not found in molecular structure
%READC-ERR: atom 130 TRP 3HB not found in molecular structure
%READC-ERR: atom 131 ASN H not found in molecular structure
%READC-ERR: atom 131 ASN 2HB not found in molecular structure
%READC-ERR: atom 131 ASN 3HB not found in molecular structure
%READC-ERR: atom 131 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 131 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 132 PHE H not found in molecular structure
%READC-ERR: atom 132 PHE 2HB not found in molecular structure
%READC-ERR: atom 132 PHE 3HB not found in molecular structure
%READC-ERR: atom 133 GLU H not found in molecular structure
%READC-ERR: atom 133 GLU 2HB not found in molecular structure
%READC-ERR: atom 133 GLU 3HB not found in molecular structure
%READC-ERR: atom 133 GLU 2HG not found in molecular structure
%READC-ERR: atom 133 GLU 3HG not found in molecular structure
%READC-ERR: atom 134 GLU H not found in molecular structure
%READC-ERR: atom 134 GLU 2HB not found in molecular structure
%READC-ERR: atom 134 GLU 3HB not found in molecular structure
%READC-ERR: atom 134 GLU 2HG not found in molecular structure
%READC-ERR: atom 134 GLU 3HG not found in molecular structure
%READC-ERR: atom 135 TRP H not found in molecular structure
%READC-ERR: atom 135 TRP 2HB not found in molecular structure
%READC-ERR: atom 135 TRP 3HB not found in molecular structure
%READC-ERR: atom 136 LYS H not found in molecular structure
%READC-ERR: atom 136 LYS 2HB not found in molecular structure
%READC-ERR: atom 136 LYS 3HB not found in molecular structure
%READC-ERR: atom 136 LYS 2HG not found in molecular structure
%READC-ERR: atom 136 LYS 3HG not found in molecular structure
%READC-ERR: atom 136 LYS 2HD not found in molecular structure
%READC-ERR: atom 136 LYS 3HD not found in molecular structure
%READC-ERR: atom 136 LYS 2HE not found in molecular structure
%READC-ERR: atom 136 LYS 3HE not found in molecular structure
%READC-ERR: atom 136 LYS 1HZ not found in molecular structure
%READC-ERR: atom 136 LYS 2HZ not found in molecular structure
%READC-ERR: atom 136 LYS 3HZ not found in molecular structure
%READC-ERR: atom 137 ARG H not found in molecular structure
%READC-ERR: atom 137 ARG 2HB not found in molecular structure
%READC-ERR: atom 137 ARG 3HB not found in molecular structure
%READC-ERR: atom 137 ARG 2HG not found in molecular structure
%READC-ERR: atom 137 ARG 3HG not found in molecular structure
%READC-ERR: atom 137 ARG 2HD not found in molecular structure
%READC-ERR: atom 137 ARG 3HD not found in molecular structure
%READC-ERR: atom 137 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 137 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 137 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 137 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 138 LEU H not found in molecular structure
%READC-ERR: atom 138 LEU 2HB not found in molecular structure
%READC-ERR: atom 138 LEU 3HB not found in molecular structure
%READC-ERR: atom 138 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 138 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 138 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 138 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 138 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 138 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 139 HIS H not found in molecular structure
%READC-ERR: atom 139 HIS 2HB not found in molecular structure
%READC-ERR: atom 139 HIS 3HB not found in molecular structure
%READC-ERR: atom 140 LYS H not found in molecular structure
%READC-ERR: atom 140 LYS 2HB not found in molecular structure
%READC-ERR: atom 140 LYS 3HB not found in molecular structure
%READC-ERR: atom 140 LYS 2HG not found in molecular structure
%READC-ERR: atom 140 LYS 3HG not found in molecular structure
%READC-ERR: atom 140 LYS 2HD not found in molecular structure
%READC-ERR: atom 140 LYS 3HD not found in molecular structure
%READC-ERR: atom 140 LYS 2HE not found in molecular structure
%READC-ERR: atom 140 LYS 3HE not found in molecular structure
%READC-ERR: atom 140 LYS 1HZ not found in molecular structure
%READC-ERR: atom 140 LYS 2HZ not found in molecular structure
%READC-ERR: atom 140 LYS 3HZ not found in molecular structure
%READC-ERR: atom 141 LYS H not found in molecular structure
%READC-ERR: atom 141 LYS 2HB not found in molecular structure
%READC-ERR: atom 141 LYS 3HB not found in molecular structure
%READC-ERR: atom 141 LYS 2HG not found in molecular structure
%READC-ERR: atom 141 LYS 3HG not found in molecular structure
%READC-ERR: atom 141 LYS 2HD not found in molecular structure
%READC-ERR: atom 141 LYS 3HD not found in molecular structure
%READC-ERR: atom 141 LYS 2HE not found in molecular structure
%READC-ERR: atom 141 LYS 3HE not found in molecular structure
%READC-ERR: atom 141 LYS 1HZ not found in molecular structure
%READC-ERR: atom 141 LYS 2HZ not found in molecular structure
%READC-ERR: atom 141 LYS 3HZ not found in molecular structure
%READC-ERR: atom 142 LYS H not found in molecular structure
%READC-ERR: atom 142 LYS 2HB not found in molecular structure
%READC-ERR: atom 142 LYS 3HB not found in molecular structure
%READC-ERR: atom 142 LYS 2HG not found in molecular structure
%READC-ERR: atom 142 LYS 3HG not found in molecular structure
%READC-ERR: atom 142 LYS 2HD not found in molecular structure
%READC-ERR: atom 142 LYS 3HD not found in molecular structure
%READC-ERR: atom 142 LYS 2HE not found in molecular structure
%READC-ERR: atom 142 LYS 3HE not found in molecular structure
%READC-ERR: atom 142 LYS 1HZ not found in molecular structure
%READC-ERR: atom 142 LYS 2HZ not found in molecular structure
%READC-ERR: atom 142 LYS 3HZ not found in molecular structure
%READC-ERR: atom 143 PHE H not found in molecular structure
%READC-ERR: atom 143 PHE 2HB not found in molecular structure
%READC-ERR: atom 143 PHE 3HB not found in molecular structure
%READC-ERR: atom 144 ILE H not found in molecular structure
%READC-ERR: atom 144 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 144 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 144 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 144 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 144 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 144 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 144 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 144 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 145 GLU H not found in molecular structure
%READC-ERR: atom 145 GLU 2HB not found in molecular structure
%READC-ERR: atom 145 GLU 3HB not found in molecular structure
%READC-ERR: atom 145 GLU 2HG not found in molecular structure
%READC-ERR: atom 145 GLU 3HG not found in molecular structure
%READC-ERR: atom 146 THR H not found in molecular structure
%READC-ERR: atom 146 THR 1HG2 not found in molecular structure
%READC-ERR: atom 146 THR 2HG2 not found in molecular structure
%READC-ERR: atom 146 THR 3HG2 not found in molecular structure
%READC-ERR: atom 147 PHE H not found in molecular structure
%READC-ERR: atom 147 PHE 2HB not found in molecular structure
%READC-ERR: atom 147 PHE 3HB not found in molecular structure
%READC-ERR: atom 148 LYS H not found in molecular structure
%READC-ERR: atom 148 LYS 2HB not found in molecular structure
%READC-ERR: atom 148 LYS 3HB not found in molecular structure
%READC-ERR: atom 148 LYS 2HG not found in molecular structure
%READC-ERR: atom 148 LYS 3HG not found in molecular structure
%READC-ERR: atom 148 LYS 2HD not found in molecular structure
%READC-ERR: atom 148 LYS 3HD not found in molecular structure
%READC-ERR: atom 148 LYS 2HE not found in molecular structure
%READC-ERR: atom 148 LYS 3HE not found in molecular structure
%READC-ERR: atom 148 LYS 1HZ not found in molecular structure
%READC-ERR: atom 148 LYS 2HZ not found in molecular structure
%READC-ERR: atom 148 LYS 3HZ not found in molecular structure
%READC-ERR: atom 149 LYS H not found in molecular structure
%READC-ERR: atom 149 LYS 2HB not found in molecular structure
%READC-ERR: atom 149 LYS 3HB not found in molecular structure
%READC-ERR: atom 149 LYS 2HG not found in molecular structure
%READC-ERR: atom 149 LYS 3HG not found in molecular structure
%READC-ERR: atom 149 LYS 2HD not found in molecular structure
%READC-ERR: atom 149 LYS 3HD not found in molecular structure
%READC-ERR: atom 149 LYS 2HE not found in molecular structure
%READC-ERR: atom 149 LYS 3HE not found in molecular structure
%READC-ERR: atom 149 LYS 1HZ not found in molecular structure
%READC-ERR: atom 149 LYS 2HZ not found in molecular structure
%READC-ERR: atom 149 LYS 3HZ not found in molecular structure
%READC-ERR: atom 150 ILE H not found in molecular structure
%READC-ERR: atom 150 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 150 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 150 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 150 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 150 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 150 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 150 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 150 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 151 MET H not found in molecular structure
%READC-ERR: atom 151 MET 2HB not found in molecular structure
%READC-ERR: atom 151 MET 3HB not found in molecular structure
%READC-ERR: atom 151 MET 2HG not found in molecular structure
%READC-ERR: atom 151 MET 3HG not found in molecular structure
%READC-ERR: atom 151 MET 1HE not found in molecular structure
%READC-ERR: atom 151 MET 2HE not found in molecular structure
%READC-ERR: atom 151 MET 3HE not found in molecular structure
%READC-ERR: atom 152 GLU H not found in molecular structure
%READC-ERR: atom 152 GLU 2HB not found in molecular structure
%READC-ERR: atom 152 GLU 3HB not found in molecular structure
%READC-ERR: atom 152 GLU 2HG not found in molecular structure
%READC-ERR: atom 152 GLU 3HG not found in molecular structure
%READC-ERR: atom 153 CYS H not found in molecular structure
%READC-ERR: atom 153 CYS 2HB not found in molecular structure
%READC-ERR: atom 153 CYS 3HB not found in molecular structure
%READC-ERR: atom 154 LYS H not found in molecular structure
%READC-ERR: atom 154 LYS 2HB not found in molecular structure
%READC-ERR: atom 154 LYS 3HB not found in molecular structure
%READC-ERR: atom 154 LYS 2HG not found in molecular structure
%READC-ERR: atom 154 LYS 3HG not found in molecular structure
%READC-ERR: atom 154 LYS 2HD not found in molecular structure
%READC-ERR: atom 154 LYS 3HD not found in molecular structure
%READC-ERR: atom 154 LYS 2HE not found in molecular structure
%READC-ERR: atom 154 LYS 3HE not found in molecular structure
%READC-ERR: atom 154 LYS 1HZ not found in molecular structure
%READC-ERR: atom 154 LYS 2HZ not found in molecular structure
%READC-ERR: atom 154 LYS 3HZ not found in molecular structure
%READC-ERR: atom 155 LYS H not found in molecular structure
%READC-ERR: atom 155 LYS 2HB not found in molecular structure
%READC-ERR: atom 155 LYS 3HB not found in molecular structure
%READC-ERR: atom 155 LYS 2HG not found in molecular structure
%READC-ERR: atom 155 LYS 3HG not found in molecular structure
%READC-ERR: atom 155 LYS 2HD not found in molecular structure
%READC-ERR: atom 155 LYS 3HD not found in molecular structure
%READC-ERR: atom 155 LYS 2HE not found in molecular structure
%READC-ERR: atom 155 LYS 3HE not found in molecular structure
%READC-ERR: atom 155 LYS 1HZ not found in molecular structure
%READC-ERR: atom 155 LYS 2HZ not found in molecular structure
%READC-ERR: atom 155 LYS 3HZ not found in molecular structure
%READC-ERR: atom 156 LYS H not found in molecular structure
%READC-ERR: atom 156 LYS 2HB not found in molecular structure
%READC-ERR: atom 156 LYS 3HB not found in molecular structure
%READC-ERR: atom 156 LYS 2HG not found in molecular structure
%READC-ERR: atom 156 LYS 3HG not found in molecular structure
%READC-ERR: atom 156 LYS 2HD not found in molecular structure
%READC-ERR: atom 156 LYS 3HD not found in molecular structure
%READC-ERR: atom 156 LYS 2HE not found in molecular structure
%READC-ERR: atom 156 LYS 3HE not found in molecular structure
%READC-ERR: atom 156 LYS 1HZ not found in molecular structure
%READC-ERR: atom 156 LYS 2HZ not found in molecular structure
%READC-ERR: atom 156 LYS 3HZ not found in molecular structure
%READC-ERR: atom 157 PRO 2HB not found in molecular structure
%READC-ERR: atom 157 PRO 3HB not found in molecular structure
%READC-ERR: atom 157 PRO 2HG not found in molecular structure
%READC-ERR: atom 157 PRO 3HG not found in molecular structure
%READC-ERR: atom 157 PRO 2HD not found in molecular structure
%READC-ERR: atom 157 PRO 3HD not found in molecular structure
%READC-ERR: atom 158 GLN H not found in molecular structure
%READC-ERR: atom 158 GLN 2HB not found in molecular structure
%READC-ERR: atom 158 GLN 3HB not found in molecular structure
%READC-ERR: atom 158 GLN 2HG not found in molecular structure
%READC-ERR: atom 158 GLN 3HG not found in molecular structure
%READC-ERR: atom 158 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 158 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 159 GLY H not found in molecular structure
%READC-ERR: atom 159 GLY 2HA not found in molecular structure
%READC-ERR: atom 159 GLY 3HA not found in molecular structure
%READC-ERR: atom 160 GLN H not found in molecular structure
%READC-ERR: atom 160 GLN 2HB not found in molecular structure
%READC-ERR: atom 160 GLN 3HB not found in molecular structure
%READC-ERR: atom 160 GLN 2HG not found in molecular structure
%READC-ERR: atom 160 GLN 3HG not found in molecular structure
%READC-ERR: atom 160 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 160 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 161 GLY H not found in molecular structure
%READC-ERR: atom 161 GLY 2HA not found in molecular structure
%READC-ERR: atom 161 GLY 3HA not found in molecular structure
%READC-ERR: atom 162 ASN H not found in molecular structure
%READC-ERR: atom 162 ASN 2HB not found in molecular structure
%READC-ERR: atom 162 ASN 3HB not found in molecular structure
%READC-ERR: atom 162 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 162 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 163 ASP H not found in molecular structure
%READC-ERR: atom 163 ASP 2HB not found in molecular structure
%READC-ERR: atom 163 ASP 3HB not found in molecular structure
%READC-ERR: atom 164 ASP H not found in molecular structure
%READC-ERR: atom 164 ASP 2HB not found in molecular structure
%READC-ERR: atom 164 ASP 3HB not found in molecular structure
%READC-ERR: atom 165 ILE H not found in molecular structure
%READC-ERR: atom 165 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 165 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 165 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 165 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 165 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 165 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 165 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 165 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 166 SER H not found in molecular structure
%READC-ERR: atom 166 SER 2HB not found in molecular structure
%READC-ERR: atom 166 SER 3HB not found in molecular structure
%READC-ERR: atom 167 HIS H not found in molecular structure
%READC-ERR: atom 167 HIS 2HB not found in molecular structure
%READC-ERR: atom 167 HIS 3HB not found in molecular structure
%READC-ERR: atom 168 VAL H not found in molecular structure
%READC-ERR: atom 168 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 168 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 168 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 168 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 168 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 168 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 169 LEU H not found in molecular structure
%READC-ERR: atom 169 LEU 2HB not found in molecular structure
%READC-ERR: atom 169 LEU 3HB not found in molecular structure
%READC-ERR: atom 169 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 169 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 169 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 169 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 169 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 169 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 170 ARG H not found in molecular structure
%READC-ERR: atom 170 ARG 2HB not found in molecular structure
%READC-ERR: atom 170 ARG 3HB not found in molecular structure
%READC-ERR: atom 170 ARG 2HG not found in molecular structure
%READC-ERR: atom 170 ARG 3HG not found in molecular structure
%READC-ERR: atom 170 ARG 2HD not found in molecular structure
%READC-ERR: atom 170 ARG 3HD not found in molecular structure
%READC-ERR: atom 170 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 170 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 170 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 170 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 171 GLU H not found in molecular structure
%READC-ERR: atom 171 GLU 2HB not found in molecular structure
%READC-ERR: atom 171 GLU 3HB not found in molecular structure
%READC-ERR: atom 171 GLU 2HG not found in molecular structure
%READC-ERR: atom 171 GLU 3HG not found in molecular structure
%READC-ERR: atom 172 ASP H not found in molecular structure
%READC-ERR: atom 172 ASP 2HB not found in molecular structure
%READC-ERR: atom 172 ASP 3HB not found in molecular structure
%READC-ERR: atom 173 GLN H not found in molecular structure
%READC-ERR: atom 173 GLN 2HB not found in molecular structure
%READC-ERR: atom 173 GLN 3HB not found in molecular structure
%READC-ERR: atom 173 GLN 2HG not found in molecular structure
%READC-ERR: atom 173 GLN 3HG not found in molecular structure
%READC-ERR: atom 173 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 173 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 173 GLN 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 ( $log_level = verbose ) then
CNSsolve> set message=normal echo=on end
CNSsolve> else
CNSsolve> set message=off echo=off end
CNSsolve> end if
CNSsolve>
CNSsolve>
CNSsolve> identity (store1) (none)
SELRPN: 0 atoms have been selected out of 2794
CNSsolve>
CNSsolve> identity (store1) (&atom_build)
SELRPN: 1047 atoms have been selected out of 2794
CNSsolve> identity (store1) (store1 or hydrogen)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> show sum(1) (store1)
SELRPN: 1383 atoms have been selected out of 2794
SHOW: sum over selected elements = 1383.000000
CNSsolve> evaluate ($tobuild=$result)
EVALUATE: symbol $TOBUILD set to 1383.00 (real)
CNSsolve>
CNSsolve> !evaluate ($tobuild=0)
CNSsolve>
CNSsolve> if ( $tobuild > 0 ) then
NEXTCD: condition evaluated as true
CNSsolve>
CNSsolve> fix selection=(not(store1)) end
SELRPN: 1411 atoms have been selected out of 2794
CNSsolve>
CNSsolve> show sum(1) (store1)
SELRPN: 1383 atoms have been selected out of 2794
SHOW: sum over selected elements = 1383.000000
CNSsolve> evaluate ($moving=$result)
EVALUATE: symbol $MOVING set to 1383.00 (real)
CNSsolve>
CNSsolve> if ( $moving > 0 ) then
NEXTCD: condition evaluated as true
CNSsolve> for $id in id (tag and byres(store1)) loop avco
SELRPN: 173 atoms have been selected out of 2794
FOR ID LOOP: symbol ID set to 1.00000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 54.575750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 54.5758 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -33.653250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -33.6533 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -53.801250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -53.8013 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 10.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 51.655500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.6555 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -30.093786
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -30.0938 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -51.527143
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -51.5271 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 28.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 48.610429
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.6104 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -31.223643
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -31.2236 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -55.591500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -55.5915 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 46.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 46.904286
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.9043 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -26.797286
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.7973 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -51.889143
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -51.8891 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 64.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 44.701143
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 44.7011 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -24.293143
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.2931 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -56.183286
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -56.1833 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 82.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 39.847357
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 39.8474 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -26.116000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.1160 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -51.566429
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -51.5664 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 100.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 37.739000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 37.7390 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -20.644857
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.6449 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -54.475357
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -54.4754 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 118.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 35.973100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 35.9731 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.325000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.3250 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -49.618300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -49.6183 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 137.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 31.663000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.6630 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.090800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.0908 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -49.294600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -49.2946 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 152.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 33.206125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.2061 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -14.409625
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.4096 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -48.828125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -48.8281 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 163.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 31.388750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.3888 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -13.830625
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.8306 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -45.621125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -45.6211 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 174.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 30.981750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.9818 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -10.120750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.1208 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -42.688000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -42.6880 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 185.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 33.172556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.1726 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.366889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.3669 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -40.290667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -40.2907 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 197.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 33.277500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.2775 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -12.435500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.4355 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -36.479750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -36.4798 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 208.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 37.676400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 37.6764 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.593600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.5936 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -37.830000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -37.8300 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 227.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 36.833200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 36.8332 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.662900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.66290 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -32.623300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -32.6233 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 244.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 40.691600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 40.6916 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.938500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.93850 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -32.587700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -32.5877 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 263.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 40.910714
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 40.9107 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -10.075071
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.0751 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -28.979786
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.9798 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 281.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 42.543111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 42.5431 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -6.101667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.10167 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -25.344778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.3448 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 295.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 46.624778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.6248 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.821000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.82100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -23.433667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.4337 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 311.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 47.813235
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 47.8132 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -5.050941
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.05094 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -17.696235
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.6962 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 331.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 51.512222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.5122 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -6.061667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.06167 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.448000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.4480 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 347.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 54.610167
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 54.6102 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -7.467667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.46767 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -16.123556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.1236 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 368.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 57.032500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 57.0325 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -5.206000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.20600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -18.859250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.8593 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 375.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 57.926875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 57.9269 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -8.566375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.56638 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -19.933500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.9335 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 386.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 55.521118
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 55.5211 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -9.458294
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.45829 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -23.420412
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.4204 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 406.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 54.827200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 54.8272 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.111300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.11130 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.422900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.4229 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 423.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 57.930778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 57.9308 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -1.171444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.17144 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -25.000889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.0009 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 435.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 56.501500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 56.5015 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -1.562125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.56213 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -28.421125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.4211 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 449.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 60.977889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 60.9779 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -2.573111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.57311 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -29.387778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.3878 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 461.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 59.751667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 59.7517 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -6.385444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.38544 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -27.298667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.2987 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 477.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 55.935200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 55.9352 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.562400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.56240 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -29.634600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.6346 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 496.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 57.946111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 57.9461 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.866778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.86678 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -33.551444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -33.5514 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 510.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 61.084222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 61.0842 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.546556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.54656 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -32.306778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -32.3068 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 526.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 57.124111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 57.1241 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -11.537444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.5374 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -31.101111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.1011 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 543.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 55.676400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 55.6764 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.262600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.2626 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -34.603000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -34.6030 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 562.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 57.149667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 57.1497 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.454889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.45489 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -37.880556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -37.8806 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 574.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 52.185154
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 52.1852 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -6.690923
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.69092 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -37.354000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -37.3540 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 598.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 53.619700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 53.6197 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.232900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.23290 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -32.686700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -32.6867 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 612.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 49.808625
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 49.8086 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -3.191125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.19113 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -31.412875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.4129 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 626.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 47.808200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 47.8082 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.618800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.61880 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -30.646600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -30.6466 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 641.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 50.138800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 50.1388 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.620200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.620200 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -26.396200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.3962 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 660.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 46.713000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.7130 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 2.451444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.45144 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -23.746556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.7466 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 676.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 48.213375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.2134 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 3.920375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.92038 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -20.158750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.1588 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 687.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 45.956500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 45.9565 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 1.128667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.12867 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -17.783833
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.7838 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 697.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 45.281300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 45.2813 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.685400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.685400 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.836300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.8363 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 711.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 44.752700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 44.7527 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.649300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.64930 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.173000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.1730 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 730.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 42.491875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 42.4919 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -3.250875
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.25088 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -10.393500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.3935 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 744.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 43.288250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 43.2883 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -6.689000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.68900 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -7.816750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.81675 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 751.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 44.780471
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 44.7805 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -8.787647
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.78765 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -10.041353
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.0414 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 771.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 50.392200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 50.3922 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.267600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.26760 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.484500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.48450 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 788.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 54.006692
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 54.0067 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -4.446923
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.44692 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -10.489231
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.4892 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 812.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 54.895412
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 54.8954 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -9.664765
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.66476 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -6.339647
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.33965 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 832.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 60.726846
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 60.7268 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -5.236538
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.23654 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -8.709385
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.70938 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 856.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 63.871000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 63.8710 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.460800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.46080 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.952100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.95210 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 875.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 64.178800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 64.1788 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.877300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.8773 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.063300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.06330 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 897.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 66.181000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 66.1810 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -14.123500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.1235 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -6.462250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.46225 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 904.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 63.527615
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 63.5276 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -18.630462
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.6305 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -6.475538
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.47554 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 928.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 59.821200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 59.8212 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.987100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.9871 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.329100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.32910 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 947.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 60.936556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 60.9366 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -16.038833
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.0388 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -13.651167
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.6512 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 968.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 58.395125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 58.3951 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -10.518375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.5184 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -12.483875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.4839 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 982.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 54.487375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 54.4874 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -12.102625
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.1026 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -11.629875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.6299 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 993.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 50.787500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 50.7875 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.296500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.2965 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.857500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.8575 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1012.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 48.988667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.9887 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.032333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.0323 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.144222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.14422 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 45.419000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 45.4190 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -11.815125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.8151 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -7.114875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.11488 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 45.574625
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 45.5746 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -8.528375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.52837 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -3.809875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.80988 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1053.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 42.297400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 42.2974 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.839300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.83930 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.417500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.417500 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1068.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 43.306000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 43.3060 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.951300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.95130 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.256600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.256600 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1090.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 45.554250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 45.5543 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -4.049500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.04950 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -5.084000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.08400 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1097.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 46.792100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.7921 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.307800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.30780 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.232300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.23230 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1112.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 48.883444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.8834 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.466778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.46678 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -11.441111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.4411 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1128.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 49.386571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 49.3866 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 1.311571
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.31157 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -12.033071
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.0331 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1146.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 50.646000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 50.6460 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -0.314250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.314250 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -17.055500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.0555 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1153.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 51.172300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.1723 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.138600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.138600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.707000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.7070 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1175.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 46.852111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.8521 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -2.049667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.04967 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -22.550889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.5509 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1191.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 48.965900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.9659 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.058400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.05840 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -26.076700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.0767 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1210.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 44.376111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 44.3761 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -2.280778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.28078 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -27.927667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.9277 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1227.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 44.610250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 44.6103 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -5.276000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.27600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -31.656500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.6565 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1234.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 45.234667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 45.2347 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.623889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.62389 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -30.616778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -30.6168 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 44.558400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 44.5584 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.629300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.6293 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -34.405400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -34.4054 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1264.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 42.061500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 42.0615 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -14.289375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.2894 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -33.366875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -33.3669 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1275.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 46.012778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.0128 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.401444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.4014 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -35.100667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -35.1007 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1287.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 48.691000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.6910 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.872800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.8728 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -32.156400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -32.1564 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1302.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 44.597700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 44.5977 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.780500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.7805 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -28.463700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.4637 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1321.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 45.549200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 45.5492 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.529000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.5290 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -29.657300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.6573 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1336.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 50.948667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 50.9487 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.346222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.3462 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -29.852556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.8526 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1350.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 50.212800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 50.2128 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.543600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.5436 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -26.851900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.8519 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1369.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 48.131667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.1317 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.863222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.8632 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -23.986667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.9867 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1381.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 51.318667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.3187 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -19.693333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.6933 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -25.702000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.7020 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1391.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 54.481333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 54.4813 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.206778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.2068 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -25.298111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.2981 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1407.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 53.828800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 53.8288 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.173300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.1733 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.851700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.8517 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1422.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 51.908250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.9083 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -20.594000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.5940 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -21.088000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.0880 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1429.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 55.532667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 55.5327 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -22.421111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.4211 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.045111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.0451 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1443.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 55.595500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 55.5955 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.217900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.2179 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.354900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.3549 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1458.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 53.470278
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 53.4703 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -16.968944
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.9689 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -16.568111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.5681 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1479.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 46.574700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.5747 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.087600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.0876 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.500300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.5003 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 43.767769
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 43.7678 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -16.221000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.2210 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -21.261154
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.2612 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1518.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 42.591778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 42.5918 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.761889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.7619 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.770667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.7707 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1534.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 38.915900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 38.9159 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.524000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.5240 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.697600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.6976 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1548.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 40.794778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 40.7948 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.910778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.91078 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.715556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.7156 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1564.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 40.047500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 40.0475 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -5.329500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.32950 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -15.269750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.2698 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1571.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 41.712300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.7123 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.198800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.19880 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.934500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.9345 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1590.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 41.030222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.0302 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 1.816667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.81667 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.370667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.3707 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1606.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 41.797077
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.7971 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 5.110769
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.11077 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -20.525077
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.5251 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1630.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 46.611200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.6112 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.848800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.84880 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.544200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.5442 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1645.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 43.625000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 43.6250 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 9.877333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 9.87733 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.246000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.2460 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1657.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 40.082556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 40.0826 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 8.707667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.70767 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -18.063333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.0633 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1671.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 37.788000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 37.7880 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 6.775750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.77575 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -14.305250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.3053 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1682.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 36.840600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 36.8406 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.303600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.30360 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.042900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.0429 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1697.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 35.417700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 35.4177 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.167800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.16780 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.885800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.8858 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1719.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 38.487778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 38.4878 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -1.226778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.22678 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -20.969333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.9693 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1736.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 38.254667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 38.2547 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -5.299000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.29900 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -20.841167
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.8412 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1746.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 41.919222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.9192 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -6.596111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.59611 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.033556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.0336 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1762.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 42.528700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 42.5287 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.108800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.1088 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.756700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.7567 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1784.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 46.294900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.2949 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.243800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.2438 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.649300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.6493 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1798.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 48.986778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.9868 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -13.543667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.5437 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -19.622167
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.6222 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1819.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 47.609333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 47.6093 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.682222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.6822 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.007222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.0072 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1836.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = 53.236333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 53.2363 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -17.868381
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.8684 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -11.064143
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.0641 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1860.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 48.666100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.6661 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.440100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.4401 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.728300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.7283 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1879.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 51.101667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.1017 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.236111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.2361 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.379222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.37922 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1893.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 48.292000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.2920 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.162700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.1627 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.478000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.47800 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1915.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 52.126833
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 52.1268 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -19.526833
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.5268 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -2.702833
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.70283 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1925.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 56.165333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 56.1653 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.365111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.3651 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.299000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.29900 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1937.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 57.131000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 57.1310 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -17.679125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.6791 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -0.738125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.738125 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1951.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 60.258444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 60.2584 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.108444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.1084 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.147222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.14722 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1963.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 56.850333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 56.8503 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.197444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.1974 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.073778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.07378 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1980.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 57.788294
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 57.7883 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -11.291529
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.2915 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -0.514059
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.514059 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2000.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 58.148250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 58.1483 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -7.112250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.11225 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -4.132000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.13200 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2007.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 56.044500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 56.0445 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.164100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.16410 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.664200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.66420 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2022.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = 57.871476
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 57.8715 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -0.399524
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.399524 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -10.218571
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.2186 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2046.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 59.213556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 59.2136 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 2.094444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.09444 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -6.906333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.90633 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2060.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 53.771294
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 53.7713 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 1.194412
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.19441 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -7.640235
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.64024 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2080.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 56.684900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 56.6849 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.579600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.57960 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.056500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.05650 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2095.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 58.283100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 58.2831 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 7.777300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 7.77730 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.333000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.33300 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2110.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = 53.027571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 53.0276 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = 8.603571
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.60357 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -11.710857
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.7109 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2134.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 51.488400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.4884 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 8.944700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.94470 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -5.306300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.30630 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2156.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 56.537385
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 56.5374 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 13.297231
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 13.2972 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -5.501692
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.50169 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2180.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 55.424500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 55.4245 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 13.465300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 13.4653 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.888400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.88840 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2199.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 49.282786
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 49.2828 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 11.817714
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 11.8177 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -10.804857
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.8049 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2217.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 49.984200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 49.9842 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.581500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 14.5815 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.754800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.75480 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2239.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 50.155500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 50.1555 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 18.553900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 18.5539 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.351500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.35150 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2261.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 46.020100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.0201 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 16.407100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 16.4071 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.981400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.9814 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2283.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 43.133882
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 43.1339 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 16.026353
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 16.0264 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -5.165529
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.16553 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2303.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 48.028000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.0280 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 19.816500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 19.8165 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.944100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.94410 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2322.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 46.244700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.2447 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 22.572800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 22.5728 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.052700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.05270 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2337.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 42.059500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 42.0595 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 21.696000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 21.6960 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.390200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.39020 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2351.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 43.539941
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 43.5399 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 20.305118
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 20.3051 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -0.692412
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.692412 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2371.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 47.228000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 47.2280 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 25.184800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 25.1848 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.451300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.45130 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2393.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 41.544300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.5443 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 28.002600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 28.0026 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.936400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.93640 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2415.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 41.040100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.0401 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 24.320300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 24.3203 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.666400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.666400 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2434.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 45.223444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 45.2234 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 25.799333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 25.7993 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 1.930333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 1.93033 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2451.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 43.121700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 43.1217 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 30.499600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 30.4996 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.450500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 0.450500 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2466.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 39.640500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 39.6405 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 28.230000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 28.2300 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 4.323000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 4.32300 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2477.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 42.469400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 42.4694 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 25.610500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 25.6105 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.547700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 6.54770 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2499.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 45.955300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 45.9553 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 30.939500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 30.9395 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.815400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 4.81540 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2521.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 41.623100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.6231 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 33.817300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 33.8173 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.953600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 6.95360 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2543.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 42.092125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 42.0921 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 31.090750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 31.0908 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 10.711750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 10.7118 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2557.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 40.567500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 40.5675 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 33.033700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 33.0337 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.384000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 14.3840 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2574.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 35.806500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 35.8065 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 31.744000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 31.7440 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 11.839250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 11.8393 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2581.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 35.343100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 35.3431 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 29.470000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 29.4700 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 9.060100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 9.06010 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2598.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 36.389250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 36.3893 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 25.371750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 25.3718 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 11.774500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 11.7745 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2605.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 37.218111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 37.2181 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 21.787000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 21.7870 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 13.644444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 13.6444 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2619.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 41.464889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.4649 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 21.773333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 21.7733 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 14.911333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 14.9113 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2631.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 41.069889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.0699 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.126778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 19.1268 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 18.834333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 18.8343 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2643.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 44.866800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 44.8668 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 17.373400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 17.3734 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 20.038300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 20.0383 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2662.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 44.200250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 44.2003 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 14.126750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 14.1268 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 22.039125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 22.0391 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2673.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 47.325500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 47.3255 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 13.927357
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 13.9274 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 25.820500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 25.8205 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2691.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 47.737111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 47.7371 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 8.958667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.95867 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 26.276444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 26.2764 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2707.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 51.123000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.1230 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 9.365100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 9.36510 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 29.536800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 29.5368 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2726.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 49.472231
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 49.4722 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 4.909769
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.90977 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 31.333923
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 31.3339 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2750.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 53.538800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 53.5388 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.704000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.70400 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 35.690800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 35.6908 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2765.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 51.859889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.8599 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 2.149000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.14900 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 37.614111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 37.6141 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2777.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 55.376222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 55.3762 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 2.078889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.07889 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 41.150889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 41.1509 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
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 $id) and store1)
CNSsolve>
CNSsolve> end loop avco
CNSsolve>
CNSsolve> do (x=x+random(2.0)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (y=y+random(2.0)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (z=z+random(2.0)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> {- start parameter for the side chain building -}
CNSsolve> parameter
PARRDR> nbonds
NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1.
NBDSET> rexp=2 irexp=2 inhibit=0.25
NBDSET> end
PARRDR> end
CNSsolve>
CNSsolve> {- Friction coefficient, in 1/ps. -}
CNSsolve> do (fbeta=100) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> evaluate ($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: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> do (mass=20) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> igroup interaction
SELRPN> (store1) (store1 or known)
SELRPN: 1383 atoms have been selected out of 2794
SELRPN: 2794 atoms have been selected out of 2794
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= 4149
NBONDS: generating intra-molecular exclusion list with mode=-2
MAKINB: mode -2 found 1383 exclusions and 0 interactions(1-4)
%atoms " -7 -HIS -HN " and " -7 -HIS -HB1 " only 0.09 A apart
%atoms " -31 -VAL -HN " and " -31 -VAL -HG23" only 0.08 A apart
%atoms " -54 -ARG -HA " and " -54 -ARG -HH22" only 0.07 A apart
%atoms " -54 -ARG -HB1 " and " -54 -ARG -CD " only 0.10 A apart
%atoms " -59 -LEU -HN " and " -59 -LEU -HB2 " only 0.03 A apart
%atoms " -62 -CYS -HN " and " -62 -CYS -HB1 " only 0.07 A apart
%atoms " -68 -LYS -HN " and " -68 -LYS -HZ2 " only 0.06 A apart
%atoms " -74 -LYS -HE1 " and " -74 -LYS -HZ3 " only 0.10 A apart
%atoms " -136 -LYS -HB2 " and " -136 -LYS -HD1 " only 0.06 A apart
%atoms " -143 -PHE -HE1 " and " -143 -PHE -HZ " only 0.05 A apart
%atoms " -144 -ILE -HB " and " -144 -ILE -HG22" only 0.07 A apart
%atoms " -148 -LYS -HE1 " and " -148 -LYS -HE2 " only 0.07 A apart
%atoms " -159 -GLY -HN " and " -159 -GLY -HA2 " only 0.05 A apart
%atoms " -168 -VAL -HG11" and " -168 -VAL -HG23" only 0.03 A apart
NBONDS: found 160322 intra-atom interactions
NBONDS: found 14 nonbonded violations
%atoms " -34 -VAL -HN " and " -34 -VAL -CB " only 0.10 A apart
%atoms " -47 -LEU -HA " and " -47 -LEU -HB1 " only 0.05 A apart
%atoms " -70 -GLU -HA " and " -70 -GLU -HG1 " only 0.04 A apart
%atoms " -87 -LEU -HB1 " and " -87 -LEU -HD21" only 0.03 A apart
%atoms " -110 -LYS -HB1 " and " -110 -LYS -HE1 " only 0.08 A apart
%atoms " -126 -MET -HA " and " -126 -MET -HB1 " only 0.08 A apart
%atoms " -146 -THR -HA " and " -146 -THR -HG23" only 0.09 A apart
NBONDS: found 159251 intra-atom interactions
NBONDS: found 7 nonbonded violations
%atoms " -92 -GLY -HN " and " -92 -GLY -HA1 " only 0.08 A apart
NBONDS: found 146360 intra-atom interactions
NBONDS: found 1 nonbonded violations
%atoms " -85 -GLU -HB2 " and " -85 -GLU -HG1 " only 0.09 A apart
NBONDS: found 150363 intra-atom interactions
NBONDS: found 1 nonbonded violations
NBONDS: found 145427 intra-atom interactions
NBONDS: found 147344 intra-atom interactions
NBONDS: found 148190 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0004 -----------------------
| Etotal =716289.620 grad(E)=563.097 E(BOND)=102796.093 E(ANGL)=339974.613 |
| E(VDW )=273518.914 |
-------------------------------------------------------------------------------
NBONDS: found 148869 intra-atom interactions
NBONDS: found 149197 intra-atom interactions
NBONDS: found 149631 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0006 -----------------------
| Etotal =261557.904 grad(E)=350.302 E(BOND)=47234.404 E(ANGL)=92232.206 |
| E(VDW )=122091.293 |
-------------------------------------------------------------------------------
NBONDS: found 149620 intra-atom interactions
NBONDS: found 149771 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0005 -----------------------
| Etotal =221122.896 grad(E)=318.864 E(BOND)=35031.439 E(ANGL)=68497.751 |
| E(VDW )=117593.706 |
-------------------------------------------------------------------------------
NBONDS: found 149801 intra-atom interactions
NBONDS: found 149748 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0009 -----------------------
| Etotal =219138.603 grad(E)=318.505 E(BOND)=35393.863 E(ANGL)=67660.523 |
| E(VDW )=116084.217 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0008 -----------------------
| Etotal =218663.287 grad(E)=318.071 E(BOND)=35631.609 E(ANGL)=67557.504 |
| E(VDW )=115474.174 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
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)=936851.057 E(kin)=1260.215 temperature=305.697 |
| Etotal =935590.842 grad(E)=603.248 E(BOND)=35631.609 E(ANGL)=67557.504 |
| E(IMPR)=832401.729 |
-------------------------------------------------------------------------------
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=600337.566 E(kin)=99333.998 temperature=24095.995 |
| Etotal =501003.567 grad(E)=356.706 E(BOND)=65180.310 E(ANGL)=188985.508 |
| E(IMPR)=246837.749 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 48.34157 -2.05961 -14.29514
velocity [A/ps] : 0.27780 0.88316 0.84277
ang. mom. [amu A/ps] : 80668.34066 190969.05541 -44863.25349
kin. ener. [Kcal/mol] : 51.80951
CNSsolve>
CNSsolve> flags include vdw end
CNSsolve>
CNSsolve> minimize powell nstep=50 nprint=10 end
POWELL: number of degrees of freedom= 4149
NBONDS: found 148353 intra-atom interactions
NBONDS: found 148465 intra-atom interactions
NBONDS: found 148832 intra-atom interactions
NBONDS: found 149186 intra-atom interactions
NBONDS: found 149049 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0003 -----------------------
| Etotal =481449.401 grad(E)=360.217 E(BOND)=54643.470 E(ANGL)=117618.166 |
| E(IMPR)=235067.729 E(VDW )=74120.036 |
-------------------------------------------------------------------------------
NBONDS: found 149366 intra-atom interactions
NBONDS: found 149204 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =310741.339 grad(E)=261.758 E(BOND)=35669.733 E(ANGL)=58842.796 |
| E(IMPR)=140952.496 E(VDW )=75276.314 |
-------------------------------------------------------------------------------
NBONDS: found 149235 intra-atom interactions
NBONDS: found 149277 intra-atom interactions
NBONDS: found 149185 intra-atom interactions
--------------- cycle= 30 ------ stepsize= -0.0001 -----------------------
| Etotal =247616.428 grad(E)=257.970 E(BOND)=33927.944 E(ANGL)=42014.432 |
| E(IMPR)=100583.457 E(VDW )=71090.596 |
-------------------------------------------------------------------------------
NBONDS: found 149166 intra-atom interactions
NBONDS: found 149220 intra-atom interactions
--------------- cycle= 40 ------ stepsize= -0.0001 -----------------------
| Etotal =205422.586 grad(E)=250.111 E(BOND)=32021.793 E(ANGL)=30406.754 |
| E(IMPR)=74924.672 E(VDW )=68069.367 |
-------------------------------------------------------------------------------
NBONDS: found 149201 intra-atom interactions
NBONDS: found 149182 intra-atom interactions
NBONDS: found 149149 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =186201.689 grad(E)=251.770 E(BOND)=31970.661 E(ANGL)=26128.283 |
| E(IMPR)=62372.232 E(VDW )=65730.513 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
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)=187415.095 E(kin)=1213.406 temperature=294.342 |
| Etotal =186201.689 grad(E)=251.770 E(BOND)=31970.661 E(ANGL)=26128.283 |
| E(IMPR)=62372.232 E(VDW )=65730.513 |
-------------------------------------------------------------------------------
NBONDS: found 149129 intra-atom interactions
NBONDS: found 149111 intra-atom interactions
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=180300.847 E(kin)=4900.564 temperature=1188.757 |
| Etotal =175400.283 grad(E)=251.474 E(BOND)=31995.514 E(ANGL)=23544.486 |
| E(IMPR)=54709.023 E(VDW )=65151.260 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 48.34679 -2.05976 -14.28046
velocity [A/ps] : -0.09879 0.11717 0.06354
ang. mom. [amu A/ps] : -69082.27513 138280.91036 97606.20847
kin. ener. [Kcal/mol] : 0.90985
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= 4149
NBONDS: generating intra-molecular exclusion list with mode=-3
MAKINB: mode -3 found 4550 exclusions and 0 interactions(1-4)
NBONDS: found 145953 intra-atom interactions
NBONDS: found 146780 intra-atom interactions
NBONDS: found 146699 intra-atom interactions
NBONDS: found 146660 intra-atom interactions
--------------- cycle= 25 ------ stepsize= 0.0007 -----------------------
| Etotal =56613.528 grad(E)=21.043 E(BOND)=1523.909 E(ANGL)=12990.519 |
| E(IMPR)=42099.100 E(VDW )=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 146678 intra-atom interactions
NBONDS: found 146704 intra-atom interactions
NBONDS: found 146693 intra-atom interactions
NBONDS: found 146624 intra-atom interactions
NBONDS: found 146665 intra-atom interactions
NBONDS: found 146696 intra-atom interactions
--------------- cycle= 50 ------ stepsize= -0.0001 -----------------------
| Etotal =39987.756 grad(E)=62.346 E(BOND)=2228.112 E(ANGL)=15315.673 |
| E(IMPR)=22428.453 E(VDW )=15.518 |
-------------------------------------------------------------------------------
NBONDS: found 146704 intra-atom interactions
NBONDS: found 146760 intra-atom interactions
NBONDS: found 146756 intra-atom interactions
NBONDS: found 146713 intra-atom interactions
NBONDS: found 146741 intra-atom interactions
--------------- cycle= 75 ------ stepsize= 0.0006 -----------------------
| Etotal =10027.401 grad(E)=27.671 E(BOND)=310.225 E(ANGL)=4919.691 |
| E(IMPR)=4789.273 E(VDW )=8.212 |
-------------------------------------------------------------------------------
NBONDS: found 146749 intra-atom interactions
NBONDS: found 146719 intra-atom interactions
NBONDS: found 146654 intra-atom interactions
NBONDS: found 146717 intra-atom interactions
--------------- cycle= 100 ------ stepsize= 0.0001 -----------------------
| Etotal =3160.889 grad(E)=26.719 E(BOND)=76.704 E(ANGL)=1578.357 |
| E(IMPR)=1496.230 E(VDW )=9.598 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
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)=4435.021 E(kin)=1274.131 temperature=309.073 |
| Etotal =3160.889 grad(E)=26.719 E(BOND)=76.704 E(ANGL)=1578.357 |
| E(IMPR)=1496.230 E(VDW )=9.598 |
-------------------------------------------------------------------------------
NBONDS: found 146713 intra-atom interactions
NBONDS: found 146739 intra-atom interactions
NBONDS: found 146769 intra-atom interactions
NBONDS: found 146747 intra-atom interactions
NBONDS: found 146717 intra-atom interactions
NBONDS: found 146656 intra-atom interactions
NBONDS: found 146660 intra-atom interactions
NBONDS: found 146702 intra-atom interactions
NBONDS: found 146705 intra-atom interactions
NBONDS: found 146684 intra-atom interactions
NBONDS: found 146647 intra-atom interactions
NBONDS: found 146647 intra-atom interactions
NBONDS: found 146689 intra-atom interactions
NBONDS: found 146640 intra-atom interactions
NBONDS: found 146594 intra-atom interactions
NBONDS: found 146668 intra-atom interactions
NBONDS: found 146686 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=2529.041 E(kin)=1071.794 temperature=259.991 |
| Etotal =1457.248 grad(E)=38.223 E(BOND)=562.308 E(ANGL)=834.642 |
| E(IMPR)=60.298 E(VDW )=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 48.34432 -2.05806 -14.27793
velocity [A/ps] : 0.00917 0.09108 0.03569
ang. mom. [amu A/ps] : 72511.99417 -42543.49355 -39647.64939
kin. ener. [Kcal/mol] : 0.31909
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= 4149
NBONDS: generating intra-molecular exclusion list with mode=-3
MAKINB: mode -3 found 4550 exclusions and 0 interactions(1-4)
NBONDS: found 146660 intra-atom interactions
NBONDS: found 146677 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0014 -----------------------
| Etotal =155.418 grad(E)=3.046 E(BOND)=1.023 E(ANGL)=38.322 |
| E(DIHE)=62.106 E(IMPR)=2.316 E(VDW )=51.651 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= 0.0010 -----------------------
| Etotal =114.011 grad(E)=2.776 E(BOND)=0.689 E(ANGL)=37.350 |
| E(DIHE)=32.532 E(IMPR)=1.906 E(VDW )=41.535 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0012 -----------------------
| Etotal =96.910 grad(E)=2.692 E(BOND)=0.660 E(ANGL)=37.084 |
| E(DIHE)=15.841 E(IMPR)=1.588 E(VDW )=41.737 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= 0.0009 -----------------------
| Etotal =93.973 grad(E)=2.686 E(BOND)=0.665 E(ANGL)=37.040 |
| E(DIHE)=13.037 E(IMPR)=1.515 E(VDW )=41.716 |
-------------------------------------------------------------------------------
NBONDS: found 146685 intra-atom interactions
--------------- cycle= 250 ------ stepsize= 0.0009 -----------------------
| Etotal =91.760 grad(E)=2.681 E(BOND)=0.642 E(ANGL)=37.043 |
| E(DIHE)=12.033 E(IMPR)=1.504 E(VDW )=40.537 |
-------------------------------------------------------------------------------
--------------- cycle= 300 ------ stepsize= 0.0008 -----------------------
| Etotal =88.176 grad(E)=2.676 E(BOND)=0.638 E(ANGL)=37.013 |
| E(DIHE)=9.060 E(IMPR)=1.518 E(VDW )=39.947 |
-------------------------------------------------------------------------------
--------------- cycle= 350 ------ stepsize= 0.0009 -----------------------
| Etotal =87.394 grad(E)=2.668 E(BOND)=0.620 E(ANGL)=36.980 |
| E(DIHE)=8.544 E(IMPR)=1.508 E(VDW )=39.743 |
-------------------------------------------------------------------------------
--------------- cycle= 400 ------ stepsize= 0.0014 -----------------------
| Etotal =87.362 grad(E)=2.669 E(BOND)=0.620 E(ANGL)=36.982 |
| E(DIHE)=8.520 E(IMPR)=1.507 E(VDW )=39.733 |
-------------------------------------------------------------------------------
--------------- cycle= 450 ------ stepsize= 0.0008 -----------------------
| Etotal =87.361 grad(E)=2.669 E(BOND)=0.620 E(ANGL)=36.983 |
| E(DIHE)=8.515 E(IMPR)=1.506 E(VDW )=39.737 |
-------------------------------------------------------------------------------
--------------- cycle= 500 ------ stepsize= 0.0009 -----------------------
| Etotal =87.361 grad(E)=2.669 E(BOND)=0.620 E(ANGL)=36.983 |
| E(DIHE)=8.516 E(IMPR)=1.506 E(VDW )=39.735 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
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: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> dynamics cartesian
Cartesian Dynamics> nstep=$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)=1353.866 E(kin)=1266.506 temperature=307.223 |
| Etotal =87.361 grad(E)=2.669 E(BOND)=0.620 E(ANGL)=36.983 |
| E(DIHE)=8.516 E(IMPR)=1.506 E(VDW )=39.735 |
-------------------------------------------------------------------------------
NBONDS: found 146658 intra-atom interactions
NBONDS: found 146684 intra-atom interactions
NBONDS: found 146688 intra-atom interactions
NBONDS: found 146687 intra-atom interactions
NBONDS: found 146772 intra-atom interactions
NBONDS: found 146782 intra-atom interactions
NBONDS: found 146746 intra-atom interactions
NBONDS: found 146710 intra-atom interactions
NBONDS: found 146687 intra-atom interactions
NBONDS: found 146657 intra-atom interactions
NBONDS: found 146666 intra-atom interactions
NBONDS: found 146595 intra-atom interactions
NBONDS: found 146567 intra-atom interactions
NBONDS: found 146620 intra-atom interactions
NBONDS: found 146581 intra-atom interactions
NBONDS: found 146564 intra-atom interactions
NBONDS: found 146590 intra-atom interactions
NBONDS: found 146583 intra-atom interactions
NBONDS: found 146521 intra-atom interactions
NBONDS: found 146582 intra-atom interactions
NBONDS: found 146632 intra-atom interactions
NBONDS: found 146634 intra-atom interactions
NBONDS: found 146662 intra-atom interactions
NBONDS: found 146663 intra-atom interactions
NBONDS: found 146659 intra-atom interactions
NBONDS: found 146636 intra-atom interactions
NBONDS: found 146664 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=2521.628 E(kin)=1394.573 temperature=338.289 |
| Etotal =1127.055 grad(E)=32.519 E(BOND)=183.105 E(ANGL)=720.960 |
| E(DIHE)=48.838 E(IMPR)=118.687 E(VDW )=55.464 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 48.45782 -2.02660 -13.12045
velocity [A/ps] : 0.83009 -0.22976 0.26299
ang. mom. [amu A/ps] : 24915.51309 2454.29720 -15384.03642
kin. ener. [Kcal/mol] : 1.38013
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= 4149
NBONDS: found 146688 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0003 -----------------------
| Etotal =106.705 grad(E)=2.791 E(BOND)=0.702 E(ANGL)=37.894 |
| E(DIHE)=24.721 E(IMPR)=1.626 E(VDW )=41.762 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= 0.0003 -----------------------
| Etotal =93.741 grad(E)=2.718 E(BOND)=0.623 E(ANGL)=37.176 |
| E(DIHE)=13.999 E(IMPR)=1.543 E(VDW )=40.400 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0005 -----------------------
| Etotal =90.880 grad(E)=2.677 E(BOND)=0.580 E(ANGL)=37.044 |
| E(DIHE)=12.634 E(IMPR)=1.517 E(VDW )=39.105 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= 0.0003 -----------------------
| Etotal =89.684 grad(E)=2.675 E(BOND)=0.580 E(ANGL)=37.010 |
| E(DIHE)=11.439 E(IMPR)=1.509 E(VDW )=39.146 |
-------------------------------------------------------------------------------
--------------- cycle= 250 ------ stepsize= 0.0003 -----------------------
| Etotal =88.836 grad(E)=2.673 E(BOND)=0.565 E(ANGL)=37.047 |
| E(DIHE)=10.959 E(IMPR)=1.508 E(VDW )=38.757 |
-------------------------------------------------------------------------------
NBONDS: found 146659 intra-atom interactions
--------------- cycle= 300 ------ stepsize= 0.0003 -----------------------
| Etotal =87.890 grad(E)=2.672 E(BOND)=0.575 E(ANGL)=36.993 |
| E(DIHE)=9.836 E(IMPR)=1.509 E(VDW )=38.977 |
-------------------------------------------------------------------------------
--------------- cycle= 350 ------ stepsize= 0.0007 -----------------------
| Etotal =87.665 grad(E)=2.673 E(BOND)=0.576 E(ANGL)=37.004 |
| E(DIHE)=9.640 E(IMPR)=1.506 E(VDW )=38.939 |
-------------------------------------------------------------------------------
--------------- cycle= 400 ------ stepsize= 0.0000 -----------------------
| Etotal =87.645 grad(E)=2.670 E(BOND)=0.574 E(ANGL)=36.984 |
| E(DIHE)=9.648 E(IMPR)=1.507 E(VDW )=38.933 |
-------------------------------------------------------------------------------
--------------- cycle= 450 ------ stepsize= -0.0005 -----------------------
| Etotal =87.644 grad(E)=2.671 E(BOND)=0.574 E(ANGL)=36.984 |
| E(DIHE)=9.646 E(IMPR)=1.507 E(VDW )=38.933 |
-------------------------------------------------------------------------------
--------------- cycle= 500 ------ stepsize= 0.0000 -----------------------
| Etotal =87.644 grad(E)=2.671 E(BOND)=0.574 E(ANGL)=36.984 |
| E(DIHE)=9.645 E(IMPR)=1.507 E(VDW )=38.934 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> print thres=0.02 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
Number of violations greater 0.020: 0
RMS deviation= 0.001
CNSsolve> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
Number of violations greater 5.000: 0
RMS deviation= 0.277
CNSsolve>
CNSsolve> end if
CNSsolve>
CNSsolve> fix selection=( none ) end
SELRPN: 0 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end if
CNSsolve>
CNSsolve> set echo=false end
SELRPN: 0 atoms have been selected out of 2794
SHOW: zero atoms selected
NEXTCD: condition evaluated as true
SELRPN: 0 atoms have been selected out of 2794
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: 1411 atoms have been selected out of 2794
SHOW: average of selected elements = 37.310206
CNSsolve> do (b=$result) (store1 and (attr b < 0.01))
SELRPN: 1047 atoms have been selected out of 2794
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: 1383 atoms have been selected out of 2794
SHOW: sum over selected elements = 1383.000000
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_2_cns.pdb opened.
CNSsolve>
CNSsolve>stop
HEAP: maximum use = 1630904 current use = 0 bytes
HEAP: maximum overhead = 904 current overhead = 64 bytes
============================================================
Maximum dynamic memory allocation: 1630904 bytes
Maximum dynamic memory overhead: 904 bytes
Program started at: 22:35:11 on 19-Jan-06
Program stopped at: 22:35:56 on 19-Jan-06
CPU time used: 45.0000 seconds
============================================================