============================================================
| |
| 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: 11:02:18 on 4-Feb-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_9.pdb";
DEFINE>
DEFINE>{* output coordinate file *}
DEFINE>{===>} coordinate_outfile="1xxx_9_cns.pdb";
DEFINE>)
CNSsolve>
CNSsolve> checkversion 1.1
Program version= 1.1 File version= 1.1
CNSsolve>
CNSsolve> evaluate ($log_level=verbose)
Assuming literal string "VERBOSE"
EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string)
CNSsolve> evaluate ($par_nonbonded="PROLSQ")
EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string)
CNSsolve>
CNSsolve> !@generateProtonsJFD.inp
CNSsolve>
CNSsolve>{===========================================================================}
CNSsolve>{ things below this line do not need to be changed }
CNSsolve>{===========================================================================}
CNSsolve>
CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003
CNSsolve>remarks by jfd to include a fes residue
CNSsolve>
CNSsolve>!@generate_tmoc.inp
CNSsolve>
CNSsolve>topology reset end
CNSsolve>structure reset end
Status of internal molecular topology database:
-> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000)
-> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000)
-> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000)
-> NNB= 0(MAXNB= 40000)
CNSsolve>
CNSsolve>topology
RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro
ASSFIL: file /u/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>
CNSsolve>! removes the hydrogen on the cys-en
CNSsolve>! and changes the atom type from SH1E to S.
CNSsolve>!patch DISU reference=1=( resid 45 )
CNSsolve>! reference=2=( resid 64 )
CNSsolve>! end
CNSsolve>
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 04-FEB-06 1PDB
COOR>EXPDTA NMR, 20 STRUCTURES
COOR>REMARK model 9
COOR>ATOM 1 N GLY A 1 63.890 -22.152 -8.839 1.00 52.14
%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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 62.285500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 62.2855 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -22.371750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.3718 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -8.955250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.95525 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 58.229857
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 58.2299 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -20.319786
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.3198 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -7.696286
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.69629 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 57.637714
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 57.6377 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -18.291500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.2915 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -12.986786
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.9868 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 52.667000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 52.6670 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -21.679071
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.6791 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -11.522857
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.5229 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 51.662857
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.6629 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -17.198143
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.1981 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -15.839643
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.8396 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 46.890714
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 46.8907 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -19.619857
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.6199 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -14.880429
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.8804 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 43.635929
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 43.6359 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -15.021357
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.0214 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -16.144786
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.1448 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 41.535100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 41.5351 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.058200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.0582 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.988700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.9887 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 40.127700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 40.1277 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.436600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.4366 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.865500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.8655 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 37.066500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 37.0665 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -12.081250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.0813 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -24.125625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.1256 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 36.168625
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 36.1686 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -8.925375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.92537 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -27.229125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.2291 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 33.095000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.0950 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -7.774250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.77425 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -24.257500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.2575 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 33.916556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.9166 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.223667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.22367 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -26.114222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.1142 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 31.513250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.5133 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -3.440750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.44075 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -22.409500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.4095 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 33.126500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.1265 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.413000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.41300 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.910400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.9104 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 27.986800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.9868 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.412000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.41200 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.379000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.3790 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 26.949800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.9498 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.370100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.37010 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.347900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.3479 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 23.564714
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.5647 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -1.996143
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.99614 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -20.951643
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.9516 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.463333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.4633 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -0.985889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.985889 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.347333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.3473 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 16.569111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.5691 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.800889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.80089 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.719000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.7190 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 10.740765
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.7408 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -3.595000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.59500 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -15.136706
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.1367 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 11.911444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.9114 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.867333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.86733 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.759000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.7590 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 6.551333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.55133 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -8.990833
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.99083 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -13.507222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.5072 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 9.884750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.88475 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -12.934250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.9343 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -13.383750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.3838 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 11.212625
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.2126 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -13.818000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.8180 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -16.639750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.6398 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 14.969000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.9690 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -12.715529
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.7155 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -16.596353
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.5964 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 12.464500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.4645 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.706400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.7064 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.802000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.80200 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 15.504111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.5041 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.381889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.3819 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.442778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.44278 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 18.921625
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.9216 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -13.214750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.2148 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -8.559625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.55962 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.782889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.7829 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.739778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.7398 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.360333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.36033 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.701556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.7016 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.417667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.4177 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.524889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.5249 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 20.234800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.2348 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.770200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.7702 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.497700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.4977 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 24.076889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.0769 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.158556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.1586 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -11.715333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.7153 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 22.586667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.5867 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.502000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.5020 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.964556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.9646 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 20.983667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.9837 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.028000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.0280 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -18.125444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.1254 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 24.628700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.6287 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.351700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.3517 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.132800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.1328 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 28.298778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.2988 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.172778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.1728 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.194444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.1944 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 29.225077
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.2251 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -13.490154
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.4902 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -11.861308
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.8613 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 24.445100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.4451 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.458600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.4586 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.658600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.65860 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 23.493875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.4939 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -7.986250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.98625 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -11.756500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.7565 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 23.033800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.0338 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.637500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.63750 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.548900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.54890 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 18.803900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.8039 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -5.623100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.62310 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.262400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.26240 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.063000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.0630 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -1.208778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.20878 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.254667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.25467 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 13.317875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.3179 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -1.174250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.17425 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -6.738000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.73800 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 11.440333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.4403 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 0.470000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.470000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -10.203500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.2035 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 7.847800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.84780 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.711400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.71140 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.270900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.2709 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 7.098200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.09820 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.790500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.790500 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.444100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.4441 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 5.114125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 5.11413 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 4.036875
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.03687 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -16.033250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.0333 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 2.305500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.30550 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 2.824500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.82450 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -19.116000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.1160 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 3.712941
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.71294 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -0.315412
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.315412 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -20.606824
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.6068 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.835900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.835900 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.980000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.98000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.454400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.4544 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 0.586000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.586000 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -5.189538
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.18954 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -13.726846
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.7268 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -2.047294
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -2.04729 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -8.507176
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.50718 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -18.056412
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.0564 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -2.273846
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -2.27385 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -14.170385
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.1704 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -12.565846
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.5658 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.753100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.75310 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.471000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.4710 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.548800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.5488 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.397500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.397500 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.809200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.8092 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.122300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.1223 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -2.776500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -2.77650 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -21.590250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.5903 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -17.069750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.0698 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -4.392692
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.39269 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -20.004308
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.0043 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -21.611231
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.6112 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.009900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.990000E-02 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.853600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.8536 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.070500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.0705 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 4.416000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.41600 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -18.299556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.2996 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -19.209333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.2093 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 3.261000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.26100 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -13.091125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.0911 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -16.784750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.7848 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 2.781000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.78100 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -10.586000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.5860 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -20.247625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.2476 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.261100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.26110 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.512000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.51200 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.783900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.7839 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 0.969222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.969222 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.588444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.58844 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -22.255000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.2550 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 0.995125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.995125 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -1.018750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.01875 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -23.163375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.1634 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -2.012250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -2.01225 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 1.032500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.03250 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -20.237500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.2375 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.455000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.45500 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.919300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.91930 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -22.043400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.0434 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.047400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.04740 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.109500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.10950 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.118900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.1189 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -0.832000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.832000 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 2.338500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.33850 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -16.192500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.1925 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.170100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 1.17010 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.749500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.74950 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.828400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.8284 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 4.308778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.30878 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -2.098778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.09878 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.161889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.1619 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 4.942286
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.94229 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -0.850571
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.850571 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -9.406143
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.40614 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 9.192500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.19250 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -4.133750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.13375 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -10.077250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.0773 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 12.543700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.5437 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -5.012400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.01240 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.114400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.11440 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 15.663222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.6632 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -2.754556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.75456 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.372000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.3720 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 18.482800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.4828 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.214800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.21480 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.056000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.0560 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 21.668889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.6689 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -1.981222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.98122 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.818556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.8186 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 25.360250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.3603 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -4.185750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.18575 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -14.472250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.4723 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 24.468111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.4681 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.995444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.99544 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.385333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.3853 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 27.724500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.7245 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.018000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.01800 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.827800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.8278 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 26.958875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.9589 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -4.880875
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.88088 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -23.863500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.8635 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 27.624889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.6249 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -9.677222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.67722 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -24.600444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.6004 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 25.062900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.0629 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.373800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.3738 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.283200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.2832 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 21.850300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.8503 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.368600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.36860 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -24.245000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.2450 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 23.550100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.5501 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.942500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.94250 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -27.488900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.4889 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 21.582333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.5823 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.836000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.8360 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -24.073444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.0734 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 18.862700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.8627 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.484000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.4840 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -22.475300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.4753 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 16.372556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.3726 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -10.140556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.1406 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -27.366333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.3663 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 17.602333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.6023 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -14.306333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.3063 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -27.435500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.4355 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 16.675889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.6759 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.750000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.7500 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -23.750444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.7504 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 12.520100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.5201 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.155200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.1552 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -23.351300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.3513 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 12.628750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.6288 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -14.232250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.2323 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -27.910000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.9100 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 11.796111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.7961 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.722778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.7228 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -27.191444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.1914 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 7.100200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.10020 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.291000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.2910 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -26.415200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.4152 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 8.000889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.00089 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -12.141222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.1412 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -23.342000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.3420 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 10.110100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.1101 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.676200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.67620 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -28.542800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.5428 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 14.562769
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.5628 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -4.554154
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.55415 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -26.519154
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.5192 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 10.791889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.7919 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -2.416556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.41656 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -26.051667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.0517 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 12.458600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.4586 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.725800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.72580 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -25.266500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.2665 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 10.535111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.5351 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 1.703556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.70356 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.457222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.4572 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 10.432250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.4323 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 3.943000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.94300 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -18.444000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.4440 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 12.040100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.0401 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 3.038000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.03800 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.920000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.9200 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 10.726222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.7262 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 5.638667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.63867 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -11.699444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.6994 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 14.982923
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.9829 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 4.633538
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.63354 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -7.367462
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.36746 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 10.011700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.0117 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.941200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.94120 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.259000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.25900 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 13.638778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.6388 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 4.238667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.23867 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.209556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.20956 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 12.938778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.9388 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 8.370333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.37033 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.899222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.89922 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 10.792500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.7925 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 10.059750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.0598 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -7.606375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.60638 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 15.436900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.4369 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 8.786000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.78600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.784200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.78420 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.253500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.2535 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 10.546000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.5460 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.551900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.5519 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 16.224556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.2246 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 5.511222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.51122 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.015667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.0157 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 15.897833
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.8978 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 4.501333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.50133 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -18.770500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.7705 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 15.494111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.4941 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 0.642333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.642333 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -18.769889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.7699 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 15.916300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.9163 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.454000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.45400 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -22.138000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.1380 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 11.012000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.0120 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.107100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.10710 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.630600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.6306 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 12.365722
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.3657 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -8.299222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.29922 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -21.554722
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.5547 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 6.135444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.13544 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.846333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.84633 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -24.703333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.7033 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = 2.910714
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.91071 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -11.587429
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.5874 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -25.268524
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.2685 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.869000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.86900 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.168900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.16890 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -29.402100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.4021 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 0.188444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.188444 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -11.002444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.0024 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -29.741111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.7411 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.668700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.668700 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.078100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.07810 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -28.639900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.6399 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -4.515500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.51550 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -9.631667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.63167 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -29.278667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.2787 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.278778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.27878 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.219444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.2194 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -27.189667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.1897 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -8.311375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.31138 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -12.500375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.5004 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -25.797750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.7978 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.265667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.26567 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.811222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.8112 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -24.029000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.0290 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.900556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.90056 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.127111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.1271 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.636000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.6360 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -7.433176
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.43318 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -9.219176
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.21918 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -18.661824
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.6618 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -6.083250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -6.08325 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -11.534250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.5343 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -15.246000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.2460 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.438400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.43840 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.211400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.2114 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.432300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.4323 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -0.142095
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.142095 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -9.733952
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.73395 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -9.538429
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.53843 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.093222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.09322 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -10.527000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.5270 (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 $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 0.320529
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.320529 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -6.056294
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.05629 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -7.008706
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.00871 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.810700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -6.81070 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.631400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.63140 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.566800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.56680 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -5.733900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -5.73390 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.809600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.80960 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.051900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.05190 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -1.886952
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.88695 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -1.933286
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.93329 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -1.055952
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.05595 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.838700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.83870 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.815800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.815800 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.648200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.64820 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -9.813077
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -9.81308 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -2.613308
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.61331 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -2.023769
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.02377 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.009200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.00920 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.098500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.09850 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.829000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 0.829000 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -2.723000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -2.72300 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 2.823214
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.82321 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -2.638643
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.63864 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.627800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.62780 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 3.183400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.18340 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.006400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.00640 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.154700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.15470 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.306700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.30670 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.628600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 0.628600 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.275000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.27500 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 8.062200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.06220 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.412900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.41290 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -4.785471
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.78547 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 7.687529
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 7.68753 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -6.058294
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.05829 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.397900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -10.3979 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 8.549500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.54950 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.080200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.08020 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.945100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.94510 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 11.574800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 11.5748 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.446400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 0.446400 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.862300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.86230 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.655300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 14.6553 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.900800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.90080 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -11.511294
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -11.5113 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 11.737235
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 11.7372 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -7.881765
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.88176 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.950800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -13.9508 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 12.914400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 12.9144 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.199400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.19940 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.664900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -12.6649 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 18.672000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 18.6720 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.484900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.48490 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.148900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -13.1489 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 16.078200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 16.0782 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.790900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.79090 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.065000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -17.0650 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 13.572222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 13.5722 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -6.843667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.84367 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.705100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -18.7051 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 17.911300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 17.9113 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.711600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.71160 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -17.402250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -17.4023 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 20.382500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 20.3825 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -8.228000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.22800 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.653400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -18.6534 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 16.540300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 16.5403 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.090400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.0904 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -23.833700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -23.8337 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 17.871200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 17.8712 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.343300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.34330 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -23.324300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -23.3243 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 13.532400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 13.5324 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.444300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.44430 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -25.420500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -25.4205 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 10.449375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.4494 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -6.890125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.89012 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -23.315200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -23.3152 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 7.897600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 7.89760 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.224700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.22470 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -24.051250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -24.0513 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 3.549750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.54975 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -4.784000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.78400 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.508000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -21.5080 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.092500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.09250 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.036400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.03640 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -23.001000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -23.0010 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -2.901500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.90150 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -3.841750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.84175 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -24.642889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -24.6429 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.809444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.80944 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -1.853556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.85356 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -24.097222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -24.0972 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -10.136222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.1362 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -2.256333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.25633 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -26.897444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -26.8974 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.616111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.6161 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -0.685333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.685333 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -26.036000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -26.0360 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.223400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.2234 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 2.859800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.85980 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -27.181125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -27.1811 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -19.137375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.1374 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 1.988125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 1.98813 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -31.650929
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -31.6509 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -18.505214
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.5052 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 3.748357
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 3.74836 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -32.858444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -32.8584 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -22.896667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.8967 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 5.282889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 5.28289 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -37.548600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -37.5486 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.715200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.7152 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.811500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 5.81150 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -37.961308
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -37.9613 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -24.706538
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.7065 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 10.777923
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 10.7779 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -42.697800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -42.6978 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -25.351400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -25.3514 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.587900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 6.58790 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -44.676778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -44.6768 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -28.108222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -28.1082 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 10.168778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 10.1688 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -49.537333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -49.5373 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -29.560444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -29.5604 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 9.168222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 9.16822 (real)
CNSsolve>
CNSsolve> do (x=$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 " -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 159847 intra-atom interactions
NBONDS: found 13 nonbonded violations
%atoms " -85 -GLU -HN " and " -85 -GLU -HG2 " only 0.09 A apart
%atoms " -150 -ILE -HN " and " -150 -ILE -HD11" only 0.09 A apart
%atoms " -156 -LYS -HN " and " -156 -LYS -HE2 " only 0.05 A apart
%atoms " -170 -ARG -HB2 " and " -170 -ARG -CG " only 0.06 A apart
NBONDS: found 159310 intra-atom interactions
NBONDS: found 4 nonbonded violations
NBONDS: found 147027 intra-atom interactions
%atoms " -135 -TRP -CA " and " -135 -TRP -HB1 " only 0.09 A apart
NBONDS: found 152004 intra-atom interactions
NBONDS: found 1 nonbonded violations
NBONDS: found 147006 intra-atom interactions
NBONDS: found 148761 intra-atom interactions
NBONDS: found 149256 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0005 -----------------------
| Etotal =715393.994 grad(E)=581.848 E(BOND)=108218.462 E(ANGL)=340047.197 |
| E(VDW )=267128.335 |
-------------------------------------------------------------------------------
NBONDS: found 149973 intra-atom interactions
NBONDS: found 149922 intra-atom interactions
NBONDS: found 149738 intra-atom interactions
NBONDS: found 149850 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0006 -----------------------
| Etotal =250228.787 grad(E)=333.834 E(BOND)=38323.417 E(ANGL)=84060.961 |
| E(VDW )=127844.408 |
-------------------------------------------------------------------------------
NBONDS: found 149669 intra-atom interactions
NBONDS: found 149693 intra-atom interactions
NBONDS: found 149684 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0008 -----------------------
| Etotal =220013.164 grad(E)=321.307 E(BOND)=38335.043 E(ANGL)=67880.521 |
| E(VDW )=113797.600 |
-------------------------------------------------------------------------------
NBONDS: found 149723 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0006 -----------------------
| Etotal =214367.223 grad(E)=313.893 E(BOND)=35084.068 E(ANGL)=65291.006 |
| E(VDW )=113992.149 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0011 -----------------------
| Etotal =214071.016 grad(E)=313.874 E(BOND)=35500.614 E(ANGL)=65343.862 |
| E(VDW )=113226.540 |
-------------------------------------------------------------------------------
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)=868164.692 E(kin)=1260.215 temperature=305.697 |
| Etotal =866904.476 grad(E)=591.555 E(BOND)=35500.614 E(ANGL)=65343.862 |
| E(IMPR)=766060.000 |
-------------------------------------------------------------------------------
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=549911.796 E(kin)=94902.792 temperature=23021.093 |
| Etotal =455009.004 grad(E)=346.871 E(BOND)=62556.020 E(ANGL)=168665.962 |
| E(IMPR)=223787.022 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.79844 -5.08700 -13.23714
velocity [A/ps] : -1.09752 0.61076 1.22484
ang. mom. [amu A/ps] : 289480.54010 40608.91788-115332.32431
kin. ener. [Kcal/mol] : 101.73541
CNSsolve>
CNSsolve> flags include vdw end
CNSsolve>
CNSsolve> minimize powell nstep=50 nprint=10 end
POWELL: number of degrees of freedom= 4149
NBONDS: found 148748 intra-atom interactions
NBONDS: found 148591 intra-atom interactions
NBONDS: found 148772 intra-atom interactions
NBONDS: found 149060 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0003 -----------------------
| Etotal =448159.483 grad(E)=351.238 E(BOND)=48357.685 E(ANGL)=110986.027 |
| E(IMPR)=212993.961 E(VDW )=75821.809 |
-------------------------------------------------------------------------------
NBONDS: found 149359 intra-atom interactions
NBONDS: found 149253 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =284472.046 grad(E)=259.466 E(BOND)=34525.819 E(ANGL)=53288.281 |
| E(IMPR)=122660.893 E(VDW )=73997.053 |
-------------------------------------------------------------------------------
NBONDS: found 149252 intra-atom interactions
NBONDS: found 149324 intra-atom interactions
NBONDS: found 149268 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =228582.088 grad(E)=259.843 E(BOND)=35905.810 E(ANGL)=38207.973 |
| E(IMPR)=85764.024 E(VDW )=68704.281 |
-------------------------------------------------------------------------------
NBONDS: found 149349 intra-atom interactions
NBONDS: found 149359 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =195389.242 grad(E)=245.318 E(BOND)=30940.962 E(ANGL)=27948.928 |
| E(IMPR)=69848.357 E(VDW )=66650.995 |
-------------------------------------------------------------------------------
NBONDS: found 149342 intra-atom interactions
NBONDS: found 149291 intra-atom interactions
NBONDS: found 149336 intra-atom interactions
--------------- cycle= 50 ------ stepsize= -0.0002 -----------------------
| Etotal =183094.136 grad(E)=245.720 E(BOND)=30937.801 E(ANGL)=26717.197 |
| E(IMPR)=59524.227 E(VDW )=65914.911 |
-------------------------------------------------------------------------------
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)=184307.542 E(kin)=1213.406 temperature=294.342 |
| Etotal =183094.136 grad(E)=245.720 E(BOND)=30937.801 E(ANGL)=26717.197 |
| E(IMPR)=59524.227 E(VDW )=65914.911 |
-------------------------------------------------------------------------------
NBONDS: found 149402 intra-atom interactions
NBONDS: found 149387 intra-atom interactions
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=175913.743 E(kin)=6217.384 temperature=1508.185 |
| Etotal =169696.359 grad(E)=255.662 E(BOND)=32051.392 E(ANGL)=24720.779 |
| E(IMPR)=47023.601 E(VDW )=65900.587 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.80455 -5.07608 -13.22501
velocity [A/ps] : -0.05687 0.11757 0.01952
ang. mom. [amu A/ps] : 35528.52509 -53479.90790 60267.75349
kin. ener. [Kcal/mol] : 0.57642
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 146252 intra-atom interactions
NBONDS: found 147053 intra-atom interactions
NBONDS: found 147008 intra-atom interactions
NBONDS: found 147058 intra-atom interactions
NBONDS: found 147049 intra-atom interactions
--------------- cycle= 25 ------ stepsize= 0.0000 -----------------------
| Etotal =46359.412 grad(E)=29.408 E(BOND)=1323.579 E(ANGL)=11709.495 |
| E(IMPR)=33326.335 E(VDW )=0.004 |
-------------------------------------------------------------------------------
NBONDS: found 147052 intra-atom interactions
NBONDS: found 147025 intra-atom interactions
NBONDS: found 147088 intra-atom interactions
NBONDS: found 147118 intra-atom interactions
NBONDS: found 147089 intra-atom interactions
NBONDS: found 147046 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0006 -----------------------
| Etotal =20025.454 grad(E)=51.106 E(BOND)=1043.798 E(ANGL)=9600.993 |
| E(IMPR)=9362.737 E(VDW )=17.927 |
-------------------------------------------------------------------------------
NBONDS: found 147150 intra-atom interactions
NBONDS: found 147050 intra-atom interactions
NBONDS: found 147112 intra-atom interactions
NBONDS: found 147081 intra-atom interactions
--------------- cycle= 75 ------ stepsize= -0.0001 -----------------------
| Etotal =5414.375 grad(E)=23.844 E(BOND)=260.489 E(ANGL)=2432.100 |
| E(IMPR)=2718.987 E(VDW )=2.798 |
-------------------------------------------------------------------------------
NBONDS: found 147045 intra-atom interactions
NBONDS: found 147124 intra-atom interactions
NBONDS: found 147096 intra-atom interactions
--------------- cycle= 100 ------ stepsize= 0.0001 -----------------------
| Etotal =37.799 grad(E)=2.353 E(BOND)=0.085 E(ANGL)=36.514 |
| E(IMPR)=1.196 E(VDW )=0.004 |
-------------------------------------------------------------------------------
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)=1311.930 E(kin)=1274.131 temperature=309.073 |
| Etotal =37.799 grad(E)=2.353 E(BOND)=0.085 E(ANGL)=36.514 |
| E(IMPR)=1.196 E(VDW )=0.004 |
-------------------------------------------------------------------------------
NBONDS: found 147054 intra-atom interactions
NBONDS: found 147024 intra-atom interactions
NBONDS: found 147001 intra-atom interactions
NBONDS: found 146924 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=2194.187 E(kin)=1364.305 temperature=330.947 |
| Etotal =829.882 grad(E)=28.961 E(BOND)=177.577 E(ANGL)=528.915 |
| E(IMPR)=123.390 E(VDW )=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.79914 -5.08285 -13.23112
velocity [A/ps] : -0.04661 0.05497 0.00845
ang. mom. [amu A/ps] : 2021.82200 -54634.38696 11616.58639
kin. ener. [Kcal/mol] : 0.17405
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 146945 intra-atom interactions
NBONDS: found 147003 intra-atom interactions
--------------- cycle= 50 ------ stepsize= -0.0002 -----------------------
| Etotal =163.207 grad(E)=3.124 E(BOND)=1.343 E(ANGL)=38.859 |
| E(DIHE)=63.757 E(IMPR)=2.118 E(VDW )=57.131 |
-------------------------------------------------------------------------------
NBONDS: found 147030 intra-atom interactions
--------------- cycle= 100 ------ stepsize= -0.0002 -----------------------
| Etotal =115.871 grad(E)=2.857 E(BOND)=0.973 E(ANGL)=37.650 |
| E(DIHE)=36.303 E(IMPR)=1.653 E(VDW )=39.293 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0013 -----------------------
| Etotal =96.830 grad(E)=2.663 E(BOND)=0.594 E(ANGL)=36.912 |
| E(DIHE)=20.611 E(IMPR)=1.520 E(VDW )=37.193 |
-------------------------------------------------------------------------------
NBONDS: found 147007 intra-atom interactions
--------------- cycle= 200 ------ stepsize= 0.0001 -----------------------
| Etotal =84.532 grad(E)=2.634 E(BOND)=0.589 E(ANGL)=36.734 |
| E(DIHE)=10.059 E(IMPR)=1.449 E(VDW )=35.701 |
-------------------------------------------------------------------------------
--------------- cycle= 250 ------ stepsize= 0.0002 -----------------------
| Etotal =82.485 grad(E)=2.636 E(BOND)=0.563 E(ANGL)=36.738 |
| E(DIHE)=8.522 E(IMPR)=1.460 E(VDW )=35.201 |
-------------------------------------------------------------------------------
--------------- cycle= 300 ------ stepsize= 0.0010 -----------------------
| Etotal =81.309 grad(E)=2.629 E(BOND)=0.548 E(ANGL)=36.714 |
| E(DIHE)=7.616 E(IMPR)=1.458 E(VDW )=34.973 |
-------------------------------------------------------------------------------
NBONDS: found 147004 intra-atom interactions
--------------- cycle= 350 ------ stepsize= 0.0009 -----------------------
| Etotal =80.651 grad(E)=2.626 E(BOND)=0.553 E(ANGL)=36.710 |
| E(DIHE)=7.014 E(IMPR)=1.445 E(VDW )=34.928 |
-------------------------------------------------------------------------------
--------------- cycle= 400 ------ stepsize= 0.0013 -----------------------
| Etotal =80.623 grad(E)=2.625 E(BOND)=0.553 E(ANGL)=36.707 |
| E(DIHE)=7.016 E(IMPR)=1.444 E(VDW )=34.904 |
-------------------------------------------------------------------------------
--------------- cycle= 450 ------ stepsize= 0.0007 -----------------------
| Etotal =80.623 grad(E)=2.625 E(BOND)=0.552 E(ANGL)=36.706 |
| E(DIHE)=7.023 E(IMPR)=1.445 E(VDW )=34.896 |
-------------------------------------------------------------------------------
--------------- cycle= 500 ------ stepsize= 0.0010 -----------------------
| Etotal =80.623 grad(E)=2.625 E(BOND)=0.552 E(ANGL)=36.706 |
| E(DIHE)=7.020 E(IMPR)=1.445 E(VDW )=34.899 |
-------------------------------------------------------------------------------
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)=1347.129 E(kin)=1266.506 temperature=307.223 |
| Etotal =80.623 grad(E)=2.625 E(BOND)=0.552 E(ANGL)=36.706 |
| E(DIHE)=7.020 E(IMPR)=1.445 E(VDW )=34.899 |
-------------------------------------------------------------------------------
NBONDS: found 147022 intra-atom interactions
NBONDS: found 147000 intra-atom interactions
NBONDS: found 147005 intra-atom interactions
NBONDS: found 147030 intra-atom interactions
NBONDS: found 146936 intra-atom interactions
NBONDS: found 146938 intra-atom interactions
NBONDS: found 146978 intra-atom interactions
NBONDS: found 147001 intra-atom interactions
NBONDS: found 147009 intra-atom interactions
NBONDS: found 146979 intra-atom interactions
NBONDS: found 147085 intra-atom interactions
NBONDS: found 147032 intra-atom interactions
NBONDS: found 147098 intra-atom interactions
NBONDS: found 147054 intra-atom interactions
NBONDS: found 147074 intra-atom interactions
NBONDS: found 147117 intra-atom interactions
NBONDS: found 147021 intra-atom interactions
NBONDS: found 147000 intra-atom interactions
NBONDS: found 146992 intra-atom interactions
NBONDS: found 146878 intra-atom interactions
NBONDS: found 146902 intra-atom interactions
NBONDS: found 146970 intra-atom interactions
NBONDS: found 146953 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=2523.767 E(kin)=1398.735 temperature=339.299 |
| Etotal =1125.032 grad(E)=32.747 E(BOND)=197.328 E(ANGL)=722.419 |
| E(DIHE)=39.368 E(IMPR)=115.079 E(VDW )=50.838 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.64408 -5.55342 -12.73226
velocity [A/ps] : 0.18766 -0.14782 0.07071
ang. mom. [amu A/ps] : -3927.99835 26705.39660 -34710.24445
kin. ener. [Kcal/mol] : 0.10562
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
--------------- cycle= 50 ------ stepsize= -0.0003 -----------------------
| Etotal =93.911 grad(E)=2.722 E(BOND)=0.568 E(ANGL)=37.340 |
| E(DIHE)=19.295 E(IMPR)=1.739 E(VDW )=34.968 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= 0.0009 -----------------------
| Etotal =82.310 grad(E)=2.643 E(BOND)=0.559 E(ANGL)=36.852 |
| E(DIHE)=8.710 E(IMPR)=1.500 E(VDW )=34.690 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0001 -----------------------
| Etotal =80.709 grad(E)=2.625 E(BOND)=0.555 E(ANGL)=36.709 |
| E(DIHE)=7.114 E(IMPR)=1.445 E(VDW )=34.886 |
-------------------------------------------------------------------------------
NBONDS: found 146917 intra-atom interactions
--------------- cycle= 200 ------ stepsize= 0.0002 -----------------------
| Etotal =80.650 grad(E)=2.625 E(BOND)=0.550 E(ANGL)=36.698 |
| E(DIHE)=7.167 E(IMPR)=1.447 E(VDW )=34.788 |
-------------------------------------------------------------------------------
--------------- cycle= 250 ------ stepsize= 0.0002 -----------------------
| Etotal =80.630 grad(E)=2.625 E(BOND)=0.550 E(ANGL)=36.703 |
| E(DIHE)=7.103 E(IMPR)=1.445 E(VDW )=34.829 |
-------------------------------------------------------------------------------
--------------- cycle= 300 ------ stepsize= 0.0002 -----------------------
| Etotal =80.628 grad(E)=2.625 E(BOND)=0.550 E(ANGL)=36.701 |
| E(DIHE)=7.107 E(IMPR)=1.445 E(VDW )=34.825 |
-------------------------------------------------------------------------------
--------------- cycle= 350 ------ stepsize= 0.0000 -----------------------
| Etotal =80.627 grad(E)=2.625 E(BOND)=0.551 E(ANGL)=36.702 |
| E(DIHE)=7.064 E(IMPR)=1.445 E(VDW )=34.865 |
-------------------------------------------------------------------------------
--------------- cycle= 400 ------ stepsize= 0.0005 -----------------------
| Etotal =80.626 grad(E)=2.625 E(BOND)=0.552 E(ANGL)=36.703 |
| E(DIHE)=7.048 E(IMPR)=1.445 E(VDW )=34.879 |
-------------------------------------------------------------------------------
--------------- cycle= 450 ------ stepsize= 0.0000 -----------------------
| Etotal =80.626 grad(E)=2.625 E(BOND)=0.552 E(ANGL)=36.703 |
| E(DIHE)=7.045 E(IMPR)=1.445 E(VDW )=34.882 |
-------------------------------------------------------------------------------
--------------- cycle= 500 ------ stepsize= -0.0005 -----------------------
| Etotal =80.626 grad(E)=2.625 E(BOND)=0.552 E(ANGL)=36.703 |
| E(DIHE)=7.034 E(IMPR)=1.445 E(VDW )=34.892 |
-------------------------------------------------------------------------------
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= 0.276
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 = 37.987860
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_9_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: 11:02:18 on 4-Feb-06
Program stopped at: 11:03:03 on 4-Feb-06
CPU time used: 44.5100 seconds
============================================================