============================================================ | | | 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: 20:49:35 on 26-May-05 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>define( DEFINE>{* selection of atoms other than hydrogens for which coordinates DEFINE> will be generated *} DEFINE>{* to generate coordinates for all unknown atoms use: (not(known)) *} DEFINE>{===>} atom_build=(not(known)); DEFINE>{============================= output files ================================} DEFINE> DEFINE>{* input coordinate file *} DEFINE>{===>} coordinate_infile="1xxx_14.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_14_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR>end CNSsolve> CNSsolve>! no chain id. CNSsolve>segment name=" " SEGMENT> chain CHAIN> @TOPPAR:topallhdg5.3.pep CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> @1xxx.seq SEQUENCE>ASP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) = end SEGMNT: 67 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1045(MAXA= 40000) NBOND= 1057(MAXB= 40000) -> NTHETA= 1903(MAXT= 80000) NGRP= 69(MAXGRP= 40000) -> NPHI= 1607(MAXP= 80000) NIMPHI= 559(MAXIMP= 40000) -> NNB= 258(MAXNB= 40000) CNSsolve> CNSsolve>! turn peptide from trans to cis CNSsolve>!patch CISP reference=nil=( resid 80 ) end CNSsolve> CNSsolve>coor @&coordinate_infile COOR>HEADER Structures from CYANA 23-03-2005 COOR>REMARK model 14 COOR>ATOM 1571 N ASP A 28 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 28 ASP N not found in molecular structure %READC-ERR: atom 28 ASP HN not found in molecular structure %READC-ERR: atom 28 ASP CA not found in molecular structure %READC-ERR: atom 28 ASP HA not found in molecular structure %READC-ERR: atom 28 ASP CB 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 28 ASP QB not found in molecular structure %READC-ERR: atom 28 ASP CG not found in molecular structure %READC-ERR: atom 28 ASP OD1 not found in molecular structure %READC-ERR: atom 28 ASP OD2 not found in molecular structure %READC-ERR: atom 28 ASP C not found in molecular structure %READC-ERR: atom 28 ASP O not found in molecular structure %READC-ERR: atom 29 PRO N not found in molecular structure %READC-ERR: atom 29 PRO CD not found in molecular structure %READC-ERR: atom 29 PRO CA not found in molecular structure %READC-ERR: atom 29 PRO HA not found in molecular structure %READC-ERR: atom 29 PRO CB 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 QB not found in molecular structure %READC-ERR: atom 29 PRO CG 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 QG 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 29 PRO QD not found in molecular structure %READC-ERR: atom 29 PRO C not found in molecular structure %READC-ERR: atom 29 PRO O not found in molecular structure %READC-ERR: atom 30 ASN 2HB not found in molecular structure %READC-ERR: atom 30 ASN 3HB not found in molecular structure %READC-ERR: atom 30 ASN QB not found in molecular structure %READC-ERR: atom 30 ASN 1HD2 not found in molecular structure %READC-ERR: atom 30 ASN 2HD2 not found in molecular structure %READC-ERR: atom 30 ASN QD2 not found in molecular structure %READC-ERR: atom 31 ALA N not found in molecular structure %READC-ERR: atom 31 ALA HN not found in molecular structure %READC-ERR: atom 31 ALA CA not found in molecular structure %READC-ERR: atom 31 ALA HA not found in molecular structure %READC-ERR: atom 31 ALA QB not found in molecular structure %READC-ERR: atom 31 ALA CB not found in molecular structure %READC-ERR: atom 31 ALA 1HB not found in molecular structure %READC-ERR: atom 31 ALA 2HB not found in molecular structure %READC-ERR: atom 31 ALA 3HB not found in molecular structure %READC-ERR: atom 31 ALA C not found in molecular structure %READC-ERR: atom 31 ALA O not found in molecular structure %READC-ERR: atom 32 GLU N not found in molecular structure %READC-ERR: atom 32 GLU HN not found in molecular structure %READC-ERR: atom 32 GLU CA not found in molecular structure %READC-ERR: atom 32 GLU HA not found in molecular structure %READC-ERR: atom 32 GLU CB not found in molecular structure %READC-ERR: atom 32 GLU 2HB not found in molecular structure %READC-ERR: atom 32 GLU 3HB not found in molecular structure %READC-ERR: atom 32 GLU QB not found in molecular structure %READC-ERR: atom 32 GLU CG not found in molecular structure %READC-ERR: atom 32 GLU 2HG not found in molecular structure %READC-ERR: atom 32 GLU 3HG not found in molecular structure %READC-ERR: atom 32 GLU QG not found in molecular structure %READC-ERR: atom 32 GLU CD not found in molecular structure %READC-ERR: atom 32 GLU OE1 not found in molecular structure %READC-ERR: atom 32 GLU OE2 not found in molecular structure %READC-ERR: atom 32 GLU C not found in molecular structure %READC-ERR: atom 32 GLU O not found in molecular structure %READC-ERR: atom 33 PHE N not found in molecular structure %READC-ERR: atom 33 PHE HN not found in molecular structure %READC-ERR: atom 33 PHE CA not found in molecular structure %READC-ERR: atom 33 PHE HA not found in molecular structure %READC-ERR: atom 33 PHE CB not found in molecular structure %READC-ERR: atom 33 PHE 2HB not found in molecular structure %READC-ERR: atom 33 PHE 3HB not found in molecular structure %READC-ERR: atom 33 PHE QB not found in molecular structure %READC-ERR: atom 33 PHE QD not found in molecular structure %READC-ERR: atom 33 PHE QE not found in molecular structure %READC-ERR: atom 33 PHE QR not found in molecular structure %READC-ERR: atom 33 PHE CG not found in molecular structure %READC-ERR: atom 33 PHE CD1 not found in molecular structure %READC-ERR: atom 33 PHE HD1 not found in molecular structure %READC-ERR: atom 33 PHE CE1 not found in molecular structure %READC-ERR: atom 33 PHE HE1 not found in molecular structure %READC-ERR: atom 33 PHE CZ not found in molecular structure %READC-ERR: atom 33 PHE HZ not found in molecular structure %READC-ERR: atom 33 PHE CE2 not found in molecular structure %READC-ERR: atom 33 PHE HE2 not found in molecular structure %READC-ERR: atom 33 PHE CD2 not found in molecular structure %READC-ERR: atom 33 PHE HD2 not found in molecular structure %READC-ERR: atom 33 PHE C not found in molecular structure %READC-ERR: atom 33 PHE O not found in molecular structure %READC-ERR: atom 34 ASP N not found in molecular structure %READC-ERR: atom 34 ASP HN not found in molecular structure %READC-ERR: atom 34 ASP CA not found in molecular structure %READC-ERR: atom 34 ASP HA not found in molecular structure %READC-ERR: atom 34 ASP CB not found in molecular structure %READC-ERR: atom 34 ASP 2HB not found in molecular structure %READC-ERR: atom 34 ASP 3HB not found in molecular structure %READC-ERR: atom 34 ASP QB not found in molecular structure %READC-ERR: atom 34 ASP CG not found in molecular structure %READC-ERR: atom 34 ASP OD1 not found in molecular structure %READC-ERR: atom 34 ASP OD2 not found in molecular structure %READC-ERR: atom 34 ASP C not found in molecular structure %READC-ERR: atom 34 ASP O not found in molecular structure %READC-ERR: atom 35 PRO N not found in molecular structure %READC-ERR: atom 35 PRO CD not found in molecular structure %READC-ERR: atom 35 PRO CA not found in molecular structure %READC-ERR: atom 35 PRO HA not found in molecular structure %READC-ERR: atom 35 PRO CB not found in molecular structure %READC-ERR: atom 35 PRO 2HB not found in molecular structure %READC-ERR: atom 35 PRO 3HB not found in molecular structure %READC-ERR: atom 35 PRO QB not found in molecular structure %READC-ERR: atom 35 PRO CG not found in molecular structure %READC-ERR: atom 35 PRO 2HG not found in molecular structure %READC-ERR: atom 35 PRO 3HG not found in molecular structure %READC-ERR: atom 35 PRO QG not found in molecular structure %READC-ERR: atom 35 PRO 2HD not found in molecular structure %READC-ERR: atom 35 PRO 3HD not found in molecular structure %READC-ERR: atom 35 PRO QD not found in molecular structure %READC-ERR: atom 35 PRO C not found in molecular structure %READC-ERR: atom 35 PRO O not found in molecular structure %READC-ERR: atom 36 ASP N not found in molecular structure %READC-ERR: atom 36 ASP HN not found in molecular structure %READC-ERR: atom 36 ASP CA not found in molecular structure %READC-ERR: atom 36 ASP HA not found in molecular structure %READC-ERR: atom 36 ASP CB not found in molecular structure %READC-ERR: atom 36 ASP 2HB not found in molecular structure %READC-ERR: atom 36 ASP 3HB not found in molecular structure %READC-ERR: atom 36 ASP QB not found in molecular structure %READC-ERR: atom 36 ASP CG not found in molecular structure %READC-ERR: atom 36 ASP OD1 not found in molecular structure %READC-ERR: atom 36 ASP OD2 not found in molecular structure %READC-ERR: atom 36 ASP C not found in molecular structure %READC-ERR: atom 36 ASP O not found in molecular structure %READC-ERR: atom 37 LEU N not found in molecular structure %READC-ERR: atom 37 LEU HN not found in molecular structure %READC-ERR: atom 37 LEU CA not found in molecular structure %READC-ERR: atom 37 LEU HA not found in molecular structure %READC-ERR: atom 37 LEU CB not found in molecular structure %READC-ERR: atom 37 LEU 2HB not found in molecular structure %READC-ERR: atom 37 LEU 3HB not found in molecular structure %READC-ERR: atom 37 LEU QB not found in molecular structure %READC-ERR: atom 37 LEU CG not found in molecular structure %READC-ERR: atom 37 LEU HG not found in molecular structure %READC-ERR: atom 37 LEU QD1 not found in molecular structure %READC-ERR: atom 37 LEU QD2 not found in molecular structure %READC-ERR: atom 37 LEU CD1 not found in molecular structure %READC-ERR: atom 37 LEU 1HD1 not found in molecular structure %READC-ERR: atom 37 LEU 2HD1 not found in molecular structure %READC-ERR: atom 37 LEU 3HD1 not found in molecular structure %READC-ERR: atom 37 LEU CD2 not found in molecular structure %READC-ERR: atom 37 LEU 1HD2 not found in molecular structure %READC-ERR: atom 37 LEU 2HD2 not found in molecular structure %READC-ERR: atom 37 LEU 3HD2 not found in molecular structure %READC-ERR: atom 37 LEU QQD not found in molecular structure %READC-ERR: atom 37 LEU C not found in molecular structure %READC-ERR: atom 37 LEU O not found in molecular structure %READC-ERR: atom 38 PRO N not found in molecular structure %READC-ERR: atom 38 PRO CD not found in molecular structure %READC-ERR: atom 38 PRO CA not found in molecular structure %READC-ERR: atom 38 PRO HA not found in molecular structure %READC-ERR: atom 38 PRO CB not found in molecular structure %READC-ERR: atom 38 PRO 2HB not found in molecular structure %READC-ERR: atom 38 PRO 3HB not found in molecular structure %READC-ERR: atom 38 PRO QB not found in molecular structure %READC-ERR: atom 38 PRO CG not found in molecular structure %READC-ERR: atom 38 PRO 2HG not found in molecular structure %READC-ERR: atom 38 PRO 3HG not found in molecular structure %READC-ERR: atom 38 PRO QG not found in molecular structure %READC-ERR: atom 38 PRO 2HD not found in molecular structure %READC-ERR: atom 38 PRO 3HD not found in molecular structure %READC-ERR: atom 38 PRO QD not found in molecular structure %READC-ERR: atom 38 PRO C not found in molecular structure %READC-ERR: atom 38 PRO O not found in molecular structure %READC-ERR: atom 39 GLY N not found in molecular structure %READC-ERR: atom 39 GLY HN not found in molecular structure %READC-ERR: atom 39 GLY CA not found in molecular structure %READC-ERR: atom 39 GLY 1HA not found in molecular structure %READC-ERR: atom 39 GLY 2HA not found in molecular structure %READC-ERR: atom 39 GLY QA not found in molecular structure %READC-ERR: atom 39 GLY C not found in molecular structure %READC-ERR: atom 39 GLY O not found in molecular structure %READC-ERR: atom 40 GLY N not found in molecular structure %READC-ERR: atom 40 GLY HN not found in molecular structure %READC-ERR: atom 40 GLY CA not found in molecular structure %READC-ERR: atom 40 GLY 1HA not found in molecular structure %READC-ERR: atom 40 GLY 2HA not found in molecular structure %READC-ERR: atom 40 GLY QA not found in molecular structure %READC-ERR: atom 40 GLY C not found in molecular structure %READC-ERR: atom 40 GLY O not found in molecular structure %READC-ERR: atom 41 GLY N not found in molecular structure %READC-ERR: atom 41 GLY HN not found in molecular structure %READC-ERR: atom 41 GLY CA not found in molecular structure %READC-ERR: atom 41 GLY 1HA not found in molecular structure %READC-ERR: atom 41 GLY 2HA not found in molecular structure %READC-ERR: atom 41 GLY QA not found in molecular structure %READC-ERR: atom 41 GLY C not found in molecular structure %READC-ERR: atom 41 GLY O not found in molecular structure %READC-ERR: atom 42 LEU N not found in molecular structure %READC-ERR: atom 42 LEU HN not found in molecular structure %READC-ERR: atom 42 LEU CA not found in molecular structure %READC-ERR: atom 42 LEU HA not found in molecular structure %READC-ERR: atom 42 LEU CB not found in molecular structure %READC-ERR: atom 42 LEU 2HB not found in molecular structure %READC-ERR: atom 42 LEU 3HB not found in molecular structure %READC-ERR: atom 42 LEU QB not found in molecular structure %READC-ERR: atom 42 LEU CG not found in molecular structure %READC-ERR: atom 42 LEU HG not found in molecular structure %READC-ERR: atom 42 LEU QD1 not found in molecular structure %READC-ERR: atom 42 LEU QD2 not found in molecular structure %READC-ERR: atom 42 LEU CD1 not found in molecular structure %READC-ERR: atom 42 LEU 1HD1 not found in molecular structure %READC-ERR: atom 42 LEU 2HD1 not found in molecular structure %READC-ERR: atom 42 LEU 3HD1 not found in molecular structure %READC-ERR: atom 42 LEU CD2 not found in molecular structure %READC-ERR: atom 42 LEU 1HD2 not found in molecular structure %READC-ERR: atom 42 LEU 2HD2 not found in molecular structure %READC-ERR: atom 42 LEU 3HD2 not found in molecular structure %READC-ERR: atom 42 LEU QQD not found in molecular structure %READC-ERR: atom 42 LEU C not found in molecular structure %READC-ERR: atom 42 LEU O not found in molecular structure %READC-ERR: atom 43 HIS N not found in molecular structure %READC-ERR: atom 43 HIS HN not found in molecular structure %READC-ERR: atom 43 HIS CA not found in molecular structure %READC-ERR: atom 43 HIS HA not found in molecular structure %READC-ERR: atom 43 HIS CB not found in molecular structure %READC-ERR: atom 43 HIS 2HB not found in molecular structure %READC-ERR: atom 43 HIS 3HB not found in molecular structure %READC-ERR: atom 43 HIS QB not found in molecular structure %READC-ERR: atom 43 HIS CG not found in molecular structure %READC-ERR: atom 43 HIS ND1 not found in molecular structure %READC-ERR: atom 43 HIS CD2 not found in molecular structure %READC-ERR: atom 43 HIS HD1 not found in molecular structure %READC-ERR: atom 43 HIS CE1 not found in molecular structure %READC-ERR: atom 43 HIS NE2 not found in molecular structure %READC-ERR: atom 43 HIS HD2 not found in molecular structure %READC-ERR: atom 43 HIS HE1 not found in molecular structure %READC-ERR: atom 43 HIS C not found in molecular structure %READC-ERR: atom 43 HIS O not found in molecular structure %READC-ERR: atom 44 ARG N not found in molecular structure %READC-ERR: atom 44 ARG HN not found in molecular structure %READC-ERR: atom 44 ARG CA not found in molecular structure %READC-ERR: atom 44 ARG HA not found in molecular structure %READC-ERR: atom 44 ARG CB not found in molecular structure %READC-ERR: atom 44 ARG 2HB not found in molecular structure %READC-ERR: atom 44 ARG 3HB not found in molecular structure %READC-ERR: atom 44 ARG QB not found in molecular structure %READC-ERR: atom 44 ARG CG not found in molecular structure %READC-ERR: atom 44 ARG 2HG not found in molecular structure %READC-ERR: atom 44 ARG 3HG not found in molecular structure %READC-ERR: atom 44 ARG QG not found in molecular structure %READC-ERR: atom 44 ARG CD not found in molecular structure %READC-ERR: atom 44 ARG 2HD not found in molecular structure %READC-ERR: atom 44 ARG 3HD not found in molecular structure %READC-ERR: atom 44 ARG QD not found in molecular structure %READC-ERR: atom 44 ARG NE not found in molecular structure %READC-ERR: atom 44 ARG HE not found in molecular structure %READC-ERR: atom 44 ARG CZ not found in molecular structure %READC-ERR: atom 44 ARG NH1 not found in molecular structure %READC-ERR: atom 44 ARG 1HH1 not found in molecular structure %READC-ERR: atom 44 ARG 2HH1 not found in molecular structure %READC-ERR: atom 44 ARG QH1 not found in molecular structure %READC-ERR: atom 44 ARG NH2 not found in molecular structure %READC-ERR: atom 44 ARG 1HH2 not found in molecular structure %READC-ERR: atom 44 ARG 2HH2 not found in molecular structure %READC-ERR: atom 44 ARG QH2 not found in molecular structure %READC-ERR: atom 44 ARG C not found in molecular structure %READC-ERR: atom 44 ARG O not found in molecular structure %READC-ERR: atom 45 CYS N not found in molecular structure %READC-ERR: atom 45 CYS HN not found in molecular structure %READC-ERR: atom 45 CYS CA not found in molecular structure %READC-ERR: atom 45 CYS HA not found in molecular structure %READC-ERR: atom 45 CYS CB not found in molecular structure %READC-ERR: atom 45 CYS 2HB not found in molecular structure %READC-ERR: atom 45 CYS 3HB not found in molecular structure %READC-ERR: atom 45 CYS QB not found in molecular structure %READC-ERR: atom 45 CYS SG not found in molecular structure %READC-ERR: atom 45 CYS C not found in molecular structure %READC-ERR: atom 45 CYS O not found in molecular structure %READC-ERR: atom 46 LEU N not found in molecular structure %READC-ERR: atom 46 LEU HN not found in molecular structure %READC-ERR: atom 46 LEU CA not found in molecular structure %READC-ERR: atom 46 LEU HA not found in molecular structure %READC-ERR: atom 46 LEU CB not found in molecular structure %READC-ERR: atom 46 LEU 2HB not found in molecular structure %READC-ERR: atom 46 LEU 3HB not found in molecular structure %READC-ERR: atom 46 LEU QB not found in molecular structure %READC-ERR: atom 46 LEU CG not found in molecular structure %READC-ERR: atom 46 LEU HG not found in molecular structure %READC-ERR: atom 46 LEU QD1 not found in molecular structure %READC-ERR: atom 46 LEU QD2 not found in molecular structure %READC-ERR: atom 46 LEU CD1 not found in molecular structure %READC-ERR: atom 46 LEU 1HD1 not found in molecular structure %READC-ERR: atom 46 LEU 2HD1 not found in molecular structure %READC-ERR: atom 46 LEU 3HD1 not found in molecular structure %READC-ERR: atom 46 LEU CD2 not found in molecular structure %READC-ERR: atom 46 LEU 1HD2 not found in molecular structure %READC-ERR: atom 46 LEU 2HD2 not found in molecular structure %READC-ERR: atom 46 LEU 3HD2 not found in molecular structure %READC-ERR: atom 46 LEU QQD not found in molecular structure %READC-ERR: atom 46 LEU C not found in molecular structure %READC-ERR: atom 46 LEU O not found in molecular structure %READC-ERR: atom 47 ALA N not found in molecular structure %READC-ERR: atom 47 ALA HN not found in molecular structure %READC-ERR: atom 47 ALA CA not found in molecular structure %READC-ERR: atom 47 ALA HA not found in molecular structure %READC-ERR: atom 47 ALA QB not found in molecular structure %READC-ERR: atom 47 ALA CB not found in molecular structure %READC-ERR: atom 47 ALA 1HB not found in molecular structure %READC-ERR: atom 47 ALA 2HB not found in molecular structure %READC-ERR: atom 47 ALA 3HB not found in molecular structure %READC-ERR: atom 47 ALA C not found in molecular structure %READC-ERR: atom 47 ALA O not found in molecular structure %READC-ERR: atom 48 CYS N not found in molecular structure %READC-ERR: atom 48 CYS HN not found in molecular structure %READC-ERR: atom 48 CYS CA not found in molecular structure %READC-ERR: atom 48 CYS HA not found in molecular structure %READC-ERR: atom 48 CYS CB not found in molecular structure %READC-ERR: atom 48 CYS 2HB not found in molecular structure %READC-ERR: atom 48 CYS 3HB not found in molecular structure %READC-ERR: atom 48 CYS QB not found in molecular structure %READC-ERR: atom 48 CYS SG not found in molecular structure %READC-ERR: atom 48 CYS ZN not found in molecular structure %READC-ERR: atom 48 CYS C not found in molecular structure %READC-ERR: atom 48 CYS O not found in molecular structure %READC-ERR: atom 49 ALA N not found in molecular structure %READC-ERR: atom 49 ALA HN not found in molecular structure %READC-ERR: atom 49 ALA CA not found in molecular structure %READC-ERR: atom 49 ALA HA not found in molecular structure %READC-ERR: atom 49 ALA QB not found in molecular structure %READC-ERR: atom 49 ALA CB not found in molecular structure %READC-ERR: atom 49 ALA 1HB not found in molecular structure %READC-ERR: atom 49 ALA 2HB not found in molecular structure %READC-ERR: atom 49 ALA 3HB not found in molecular structure %READC-ERR: atom 49 ALA C not found in molecular structure %READC-ERR: atom 49 ALA O not found in molecular structure %READC-ERR: atom 50 ARG N not found in molecular structure %READC-ERR: atom 50 ARG HN not found in molecular structure %READC-ERR: atom 50 ARG CA not found in molecular structure %READC-ERR: atom 50 ARG HA not found in molecular structure %READC-ERR: atom 50 ARG CB not found in molecular structure %READC-ERR: atom 50 ARG 2HB not found in molecular structure %READC-ERR: atom 50 ARG 3HB not found in molecular structure %READC-ERR: atom 50 ARG QB not found in molecular structure %READC-ERR: atom 50 ARG CG not found in molecular structure %READC-ERR: atom 50 ARG 2HG not found in molecular structure %READC-ERR: atom 50 ARG 3HG not found in molecular structure %READC-ERR: atom 50 ARG QG not found in molecular structure %READC-ERR: atom 50 ARG CD not found in molecular structure %READC-ERR: atom 50 ARG 2HD not found in molecular structure %READC-ERR: atom 50 ARG 3HD not found in molecular structure %READC-ERR: atom 50 ARG QD not found in molecular structure %READC-ERR: atom 50 ARG NE not found in molecular structure %READC-ERR: atom 50 ARG HE not found in molecular structure %READC-ERR: atom 50 ARG CZ not found in molecular structure %READC-ERR: atom 50 ARG NH1 not found in molecular structure %READC-ERR: atom 50 ARG 1HH1 not found in molecular structure %READC-ERR: atom 50 ARG 2HH1 not found in molecular structure %READC-ERR: atom 50 ARG QH1 not found in molecular structure %READC-ERR: atom 50 ARG NH2 not found in molecular structure %READC-ERR: atom 50 ARG 1HH2 not found in molecular structure %READC-ERR: atom 50 ARG 2HH2 not found in molecular structure %READC-ERR: atom 50 ARG QH2 not found in molecular structure %READC-ERR: atom 50 ARG C not found in molecular structure %READC-ERR: atom 50 ARG O not found in molecular structure %READC-ERR: atom 51 TYR N not found in molecular structure %READC-ERR: atom 51 TYR HN not found in molecular structure %READC-ERR: atom 51 TYR CA not found in molecular structure %READC-ERR: atom 51 TYR HA not found in molecular structure %READC-ERR: atom 51 TYR CB not found in molecular structure %READC-ERR: atom 51 TYR 2HB not found in molecular structure %READC-ERR: atom 51 TYR 3HB not found in molecular structure %READC-ERR: atom 51 TYR QB not found in molecular structure %READC-ERR: atom 51 TYR QD not found in molecular structure %READC-ERR: atom 51 TYR QE not found in molecular structure %READC-ERR: atom 51 TYR QR not found in molecular structure %READC-ERR: atom 51 TYR CG not found in molecular structure %READC-ERR: atom 51 TYR CD1 not found in molecular structure %READC-ERR: atom 51 TYR HD1 not found in molecular structure %READC-ERR: atom 51 TYR CE1 not found in molecular structure %READC-ERR: atom 51 TYR HE1 not found in molecular structure %READC-ERR: atom 51 TYR CZ not found in molecular structure %READC-ERR: atom 51 TYR CE2 not found in molecular structure %READC-ERR: atom 51 TYR HE2 not found in molecular structure %READC-ERR: atom 51 TYR CD2 not found in molecular structure %READC-ERR: atom 51 TYR HD2 not found in molecular structure %READC-ERR: atom 51 TYR OH not found in molecular structure %READC-ERR: atom 51 TYR HH not found in molecular structure %READC-ERR: atom 51 TYR C not found in molecular structure %READC-ERR: atom 51 TYR O not found in molecular structure %READC-ERR: atom 52 PHE N not found in molecular structure %READC-ERR: atom 52 PHE HN not found in molecular structure %READC-ERR: atom 52 PHE CA not found in molecular structure %READC-ERR: atom 52 PHE HA not found in molecular structure %READC-ERR: atom 52 PHE CB not found in molecular structure %READC-ERR: atom 52 PHE 2HB not found in molecular structure %READC-ERR: atom 52 PHE 3HB not found in molecular structure %READC-ERR: atom 52 PHE QB not found in molecular structure %READC-ERR: atom 52 PHE QD not found in molecular structure %READC-ERR: atom 52 PHE QE not found in molecular structure %READC-ERR: atom 52 PHE QR not found in molecular structure %READC-ERR: atom 52 PHE CG not found in molecular structure %READC-ERR: atom 52 PHE CD1 not found in molecular structure %READC-ERR: atom 52 PHE HD1 not found in molecular structure %READC-ERR: atom 52 PHE CE1 not found in molecular structure %READC-ERR: atom 52 PHE HE1 not found in molecular structure %READC-ERR: atom 52 PHE CZ not found in molecular structure %READC-ERR: atom 52 PHE HZ not found in molecular structure %READC-ERR: atom 52 PHE CE2 not found in molecular structure %READC-ERR: atom 52 PHE HE2 not found in molecular structure %READC-ERR: atom 52 PHE CD2 not found in molecular structure %READC-ERR: atom 52 PHE HD2 not found in molecular structure %READC-ERR: atom 52 PHE C not found in molecular structure %READC-ERR: atom 52 PHE O not found in molecular structure %READC-ERR: atom 53 ILE N not found in molecular structure %READC-ERR: atom 53 ILE HN not found in molecular structure %READC-ERR: atom 53 ILE CA not found in molecular structure %READC-ERR: atom 53 ILE HA not found in molecular structure %READC-ERR: atom 53 ILE CB not found in molecular structure %READC-ERR: atom 53 ILE HB not found in molecular structure %READC-ERR: atom 53 ILE QG2 not found in molecular structure %READC-ERR: atom 53 ILE CG2 not found in molecular structure %READC-ERR: atom 53 ILE 1HG2 not found in molecular structure %READC-ERR: atom 53 ILE 2HG2 not found in molecular structure %READC-ERR: atom 53 ILE 3HG2 not found in molecular structure %READC-ERR: atom 53 ILE CG1 not found in molecular structure %READC-ERR: atom 53 ILE 2HG1 not found in molecular structure %READC-ERR: atom 53 ILE 3HG1 not found in molecular structure %READC-ERR: atom 53 ILE QG1 not found in molecular structure %READC-ERR: atom 53 ILE QD1 not found in molecular structure %READC-ERR: atom 53 ILE CD1 not found in molecular structure %READC-ERR: atom 53 ILE 1HD1 not found in molecular structure %READC-ERR: atom 53 ILE 2HD1 not found in molecular structure %READC-ERR: atom 53 ILE 3HD1 not found in molecular structure %READC-ERR: atom 53 ILE C not found in molecular structure %READC-ERR: atom 53 ILE O not found in molecular structure %READC-ERR: atom 54 ASP N not found in molecular structure %READC-ERR: atom 54 ASP HN not found in molecular structure %READC-ERR: atom 54 ASP CA not found in molecular structure %READC-ERR: atom 54 ASP HA not found in molecular structure %READC-ERR: atom 54 ASP CB not found in molecular structure %READC-ERR: atom 54 ASP 2HB not found in molecular structure %READC-ERR: atom 54 ASP 3HB not found in molecular structure %READC-ERR: atom 54 ASP QB not found in molecular structure %READC-ERR: atom 54 ASP CG not found in molecular structure %READC-ERR: atom 54 ASP OD1 not found in molecular structure %READC-ERR: atom 54 ASP OD2 not found in molecular structure %READC-ERR: atom 54 ASP C not found in molecular structure %READC-ERR: atom 54 ASP O not found in molecular structure %READC-ERR: atom 55 SER N not found in molecular structure %READC-ERR: atom 55 SER HN not found in molecular structure %READC-ERR: atom 55 SER CA not found in molecular structure %READC-ERR: atom 55 SER HA not found in molecular structure %READC-ERR: atom 55 SER CB not found in molecular structure %READC-ERR: atom 55 SER 2HB not found in molecular structure %READC-ERR: atom 55 SER 3HB not found in molecular structure %READC-ERR: atom 55 SER QB not found in molecular structure %READC-ERR: atom 55 SER OG not found in molecular structure %READC-ERR: atom 55 SER HG not found in molecular structure %READC-ERR: atom 55 SER C not found in molecular structure %READC-ERR: atom 55 SER O not found in molecular structure %READC-ERR: atom 56 THR N not found in molecular structure %READC-ERR: atom 56 THR HN not found in molecular structure %READC-ERR: atom 56 THR CA not found in molecular structure %READC-ERR: atom 56 THR HA not found in molecular structure %READC-ERR: atom 56 THR CB not found in molecular structure %READC-ERR: atom 56 THR HB not found in molecular structure %READC-ERR: atom 56 THR QG2 not found in molecular structure %READC-ERR: atom 56 THR OG1 not found in molecular structure %READC-ERR: atom 56 THR HG1 not found in molecular structure %READC-ERR: atom 56 THR CG2 not found in molecular structure %READC-ERR: atom 56 THR 1HG2 not found in molecular structure %READC-ERR: atom 56 THR 2HG2 not found in molecular structure %READC-ERR: atom 56 THR 3HG2 not found in molecular structure %READC-ERR: atom 56 THR C not found in molecular structure %READC-ERR: atom 56 THR O not found in molecular structure %READC-ERR: atom 57 ASN N not found in molecular structure %READC-ERR: atom 57 ASN HN not found in molecular structure %READC-ERR: atom 57 ASN CA not found in molecular structure %READC-ERR: atom 57 ASN HA not found in molecular structure %READC-ERR: atom 57 ASN CB not found in molecular structure %READC-ERR: atom 57 ASN 2HB not found in molecular structure %READC-ERR: atom 57 ASN 3HB not found in molecular structure %READC-ERR: atom 57 ASN QB not found in molecular structure %READC-ERR: atom 57 ASN CG not found in molecular structure %READC-ERR: atom 57 ASN OD1 not found in molecular structure %READC-ERR: atom 57 ASN ND2 not found in molecular structure %READC-ERR: atom 57 ASN 1HD2 not found in molecular structure %READC-ERR: atom 57 ASN 2HD2 not found in molecular structure %READC-ERR: atom 57 ASN QD2 not found in molecular structure %READC-ERR: atom 57 ASN C not found in molecular structure %READC-ERR: atom 57 ASN O not found in molecular structure %READC-ERR: atom 58 LEU N not found in molecular structure %READC-ERR: atom 58 LEU HN not found in molecular structure %READC-ERR: atom 58 LEU CA not found in molecular structure %READC-ERR: atom 58 LEU HA not found in molecular structure %READC-ERR: atom 58 LEU CB not found in molecular structure %READC-ERR: atom 58 LEU 2HB not found in molecular structure %READC-ERR: atom 58 LEU 3HB not found in molecular structure %READC-ERR: atom 58 LEU QB not found in molecular structure %READC-ERR: atom 58 LEU CG not found in molecular structure %READC-ERR: atom 58 LEU HG not found in molecular structure %READC-ERR: atom 58 LEU QD1 not found in molecular structure %READC-ERR: atom 58 LEU QD2 not found in molecular structure %READC-ERR: atom 58 LEU CD1 not found in molecular structure %READC-ERR: atom 58 LEU 1HD1 not found in molecular structure %READC-ERR: atom 58 LEU 2HD1 not found in molecular structure %READC-ERR: atom 58 LEU 3HD1 not found in molecular structure %READC-ERR: atom 58 LEU CD2 not found in molecular structure %READC-ERR: atom 58 LEU 1HD2 not found in molecular structure %READC-ERR: atom 58 LEU 2HD2 not found in molecular structure %READC-ERR: atom 58 LEU 3HD2 not found in molecular structure %READC-ERR: atom 58 LEU QQD not found in molecular structure %READC-ERR: atom 58 LEU C not found in molecular structure %READC-ERR: atom 58 LEU O not found in molecular structure %READC-ERR: atom 59 LYS N not found in molecular structure %READC-ERR: atom 59 LYS HN not found in molecular structure %READC-ERR: atom 59 LYS CA not found in molecular structure %READC-ERR: atom 59 LYS HA not found in molecular structure %READC-ERR: atom 59 LYS CB not found in molecular structure %READC-ERR: atom 59 LYS 2HB not found in molecular structure %READC-ERR: atom 59 LYS 3HB not found in molecular structure %READC-ERR: atom 59 LYS QB not found in molecular structure %READC-ERR: atom 59 LYS CG not found in molecular structure %READC-ERR: atom 59 LYS 2HG not found in molecular structure %READC-ERR: atom 59 LYS 3HG not found in molecular structure %READC-ERR: atom 59 LYS QG not found in molecular structure %READC-ERR: atom 59 LYS CD not found in molecular structure %READC-ERR: atom 59 LYS 2HD not found in molecular structure %READC-ERR: atom 59 LYS 3HD not found in molecular structure %READC-ERR: atom 59 LYS QD not found in molecular structure %READC-ERR: atom 59 LYS CE not found in molecular structure %READC-ERR: atom 59 LYS 2HE not found in molecular structure %READC-ERR: atom 59 LYS 3HE not found in molecular structure %READC-ERR: atom 59 LYS QE not found in molecular structure %READC-ERR: atom 59 LYS NZ not found in molecular structure %READC-ERR: atom 59 LYS 1HZ not found in molecular structure %READC-ERR: atom 59 LYS 2HZ not found in molecular structure %READC-ERR: atom 59 LYS 3HZ not found in molecular structure %READC-ERR: atom 59 LYS QZ not found in molecular structure %READC-ERR: atom 59 LYS C not found in molecular structure %READC-ERR: atom 59 LYS O not found in molecular structure %READC-ERR: atom 60 THR N not found in molecular structure %READC-ERR: atom 60 THR HN not found in molecular structure %READC-ERR: atom 60 THR CA not found in molecular structure %READC-ERR: atom 60 THR HA not found in molecular structure %READC-ERR: atom 60 THR CB not found in molecular structure %READC-ERR: atom 60 THR HB not found in molecular structure %READC-ERR: atom 60 THR QG2 not found in molecular structure %READC-ERR: atom 60 THR OG1 not found in molecular structure %READC-ERR: atom 60 THR HG1 not found in molecular structure %READC-ERR: atom 60 THR CG2 not found in molecular structure %READC-ERR: atom 60 THR 1HG2 not found in molecular structure %READC-ERR: atom 60 THR 2HG2 not found in molecular structure %READC-ERR: atom 60 THR 3HG2 not found in molecular structure %READC-ERR: atom 60 THR C not found in molecular structure %READC-ERR: atom 60 THR O not found in molecular structure %READC-ERR: atom 61 HIS N not found in molecular structure %READC-ERR: atom 61 HIS HN not found in molecular structure %READC-ERR: atom 61 HIS CA not found in molecular structure %READC-ERR: atom 61 HIS HA not found in molecular structure %READC-ERR: atom 61 HIS CB not found in molecular structure %READC-ERR: atom 61 HIS 2HB not found in molecular structure %READC-ERR: atom 61 HIS 3HB not found in molecular structure %READC-ERR: atom 61 HIS QB not found in molecular structure %READC-ERR: atom 61 HIS CG not found in molecular structure %READC-ERR: atom 61 HIS ND1 not found in molecular structure %READC-ERR: atom 61 HIS CD2 not found in molecular structure %READC-ERR: atom 61 HIS HD1 not found in molecular structure %READC-ERR: atom 61 HIS CE1 not found in molecular structure %READC-ERR: atom 61 HIS NE2 not found in molecular structure %READC-ERR: atom 61 HIS HD2 not found in molecular structure %READC-ERR: atom 61 HIS HE1 not found in molecular structure %READC-ERR: atom 61 HIS C not found in molecular structure %READC-ERR: atom 61 HIS O not found in molecular structure %READC-ERR: atom 62 PHE N not found in molecular structure %READC-ERR: atom 62 PHE HN not found in molecular structure %READC-ERR: atom 62 PHE CA not found in molecular structure %READC-ERR: atom 62 PHE HA not found in molecular structure %READC-ERR: atom 62 PHE CB not found in molecular structure %READC-ERR: atom 62 PHE 2HB not found in molecular structure %READC-ERR: atom 62 PHE 3HB not found in molecular structure %READC-ERR: atom 62 PHE QB not found in molecular structure %READC-ERR: atom 62 PHE QD not found in molecular structure %READC-ERR: atom 62 PHE QE not found in molecular structure %READC-ERR: atom 62 PHE QR not found in molecular structure %READC-ERR: atom 62 PHE CG not found in molecular structure %READC-ERR: atom 62 PHE CD1 not found in molecular structure %READC-ERR: atom 62 PHE HD1 not found in molecular structure %READC-ERR: atom 62 PHE CE1 not found in molecular structure %READC-ERR: atom 62 PHE HE1 not found in molecular structure %READC-ERR: atom 62 PHE CZ not found in molecular structure %READC-ERR: atom 62 PHE HZ not found in molecular structure %READC-ERR: atom 62 PHE CE2 not found in molecular structure %READC-ERR: atom 62 PHE HE2 not found in molecular structure %READC-ERR: atom 62 PHE CD2 not found in molecular structure %READC-ERR: atom 62 PHE HD2 not found in molecular structure %READC-ERR: atom 62 PHE C not found in molecular structure %READC-ERR: atom 62 PHE O not found in molecular structure %READC-ERR: atom 63 ARG N not found in molecular structure %READC-ERR: atom 63 ARG HN not found in molecular structure %READC-ERR: atom 63 ARG CA not found in molecular structure %READC-ERR: atom 63 ARG HA not found in molecular structure %READC-ERR: atom 63 ARG CB not found in molecular structure %READC-ERR: atom 63 ARG 2HB not found in molecular structure %READC-ERR: atom 63 ARG 3HB not found in molecular structure %READC-ERR: atom 63 ARG QB not found in molecular structure %READC-ERR: atom 63 ARG CG not found in molecular structure %READC-ERR: atom 63 ARG 2HG not found in molecular structure %READC-ERR: atom 63 ARG 3HG not found in molecular structure %READC-ERR: atom 63 ARG QG not found in molecular structure %READC-ERR: atom 63 ARG CD not found in molecular structure %READC-ERR: atom 63 ARG 2HD not found in molecular structure %READC-ERR: atom 63 ARG 3HD not found in molecular structure %READC-ERR: atom 63 ARG QD not found in molecular structure %READC-ERR: atom 63 ARG NE not found in molecular structure %READC-ERR: atom 63 ARG HE not found in molecular structure %READC-ERR: atom 63 ARG CZ not found in molecular structure %READC-ERR: atom 63 ARG NH1 not found in molecular structure %READC-ERR: atom 63 ARG 1HH1 not found in molecular structure %READC-ERR: atom 63 ARG 2HH1 not found in molecular structure %READC-ERR: atom 63 ARG QH1 not found in molecular structure %READC-ERR: atom 63 ARG NH2 not found in molecular structure %READC-ERR: atom 63 ARG 1HH2 not found in molecular structure %READC-ERR: atom 63 ARG 2HH2 not found in molecular structure %READC-ERR: atom 63 ARG QH2 not found in molecular structure %READC-ERR: atom 63 ARG C not found in molecular structure %READC-ERR: atom 63 ARG O not found in molecular structure %READC-ERR: atom 64 SER N not found in molecular structure %READC-ERR: atom 64 SER HN not found in molecular structure %READC-ERR: atom 64 SER CA not found in molecular structure %READC-ERR: atom 64 SER HA not found in molecular structure %READC-ERR: atom 64 SER CB not found in molecular structure %READC-ERR: atom 64 SER 2HB not found in molecular structure %READC-ERR: atom 64 SER 3HB not found in molecular structure %READC-ERR: atom 64 SER QB not found in molecular structure %READC-ERR: atom 64 SER OG not found in molecular structure %READC-ERR: atom 64 SER HG not found in molecular structure %READC-ERR: atom 64 SER C not found in molecular structure %READC-ERR: atom 64 SER O not found in molecular structure %READC-ERR: atom 65 LYS N not found in molecular structure %READC-ERR: atom 65 LYS HN not found in molecular structure %READC-ERR: atom 65 LYS CA not found in molecular structure %READC-ERR: atom 65 LYS HA not found in molecular structure %READC-ERR: atom 65 LYS CB not found in molecular structure %READC-ERR: atom 65 LYS 2HB not found in molecular structure %READC-ERR: atom 65 LYS 3HB not found in molecular structure %READC-ERR: atom 65 LYS QB not found in molecular structure %READC-ERR: atom 65 LYS CG not found in molecular structure %READC-ERR: atom 65 LYS 2HG not found in molecular structure %READC-ERR: atom 65 LYS 3HG not found in molecular structure %READC-ERR: atom 65 LYS QG not found in molecular structure %READC-ERR: atom 65 LYS CD not found in molecular structure %READC-ERR: atom 65 LYS 2HD not found in molecular structure %READC-ERR: atom 65 LYS 3HD not found in molecular structure %READC-ERR: atom 65 LYS QD not found in molecular structure %READC-ERR: atom 65 LYS CE not found in molecular structure %READC-ERR: atom 65 LYS 2HE not found in molecular structure %READC-ERR: atom 65 LYS 3HE not found in molecular structure %READC-ERR: atom 65 LYS QE not found in molecular structure %READC-ERR: atom 65 LYS NZ not found in molecular structure %READC-ERR: atom 65 LYS 1HZ not found in molecular structure %READC-ERR: atom 65 LYS 2HZ not found in molecular structure %READC-ERR: atom 65 LYS 3HZ not found in molecular structure %READC-ERR: atom 65 LYS QZ not found in molecular structure %READC-ERR: atom 65 LYS C not found in molecular structure %READC-ERR: atom 65 LYS O not found in molecular structure %READC-ERR: atom 66 ASP N not found in molecular structure %READC-ERR: atom 66 ASP HN not found in molecular structure %READC-ERR: atom 66 ASP CA not found in molecular structure %READC-ERR: atom 66 ASP HA not found in molecular structure %READC-ERR: atom 66 ASP CB not found in molecular structure %READC-ERR: atom 66 ASP 2HB not found in molecular structure %READC-ERR: atom 66 ASP 3HB not found in molecular structure %READC-ERR: atom 66 ASP QB not found in molecular structure %READC-ERR: atom 66 ASP CG not found in molecular structure %READC-ERR: atom 66 ASP OD1 not found in molecular structure %READC-ERR: atom 66 ASP OD2 not found in molecular structure %READC-ERR: atom 66 ASP C not found in molecular structure %READC-ERR: atom 66 ASP O not found in molecular structure %READC-ERR: atom 67 HIS N not found in molecular structure %READC-ERR: atom 67 HIS HN not found in molecular structure %READC-ERR: atom 67 HIS CA not found in molecular structure %READC-ERR: atom 67 HIS HA not found in molecular structure %READC-ERR: atom 67 HIS CB not found in molecular structure %READC-ERR: atom 67 HIS 2HB not found in molecular structure %READC-ERR: atom 67 HIS 3HB not found in molecular structure %READC-ERR: atom 67 HIS QB not found in molecular structure %READC-ERR: atom 67 HIS CG not found in molecular structure %READC-ERR: atom 67 HIS ND1 not found in molecular structure %READC-ERR: atom 67 HIS CD2 not found in molecular structure %READC-ERR: atom 67 HIS HD1 not found in molecular structure %READC-ERR: atom 67 HIS CE1 not found in molecular structure %READC-ERR: atom 67 HIS NE2 not found in molecular structure %READC-ERR: atom 67 HIS HD2 not found in molecular structure %READC-ERR: atom 67 HIS HE1 not found in molecular structure %READC-ERR: atom 67 HIS C not found in molecular structure %READC-ERR: atom 67 HIS O not found in molecular structure %READC-ERR: atom 68 LYS N not found in molecular structure %READC-ERR: atom 68 LYS HN not found in molecular structure %READC-ERR: atom 68 LYS CA not found in molecular structure %READC-ERR: atom 68 LYS HA not found in molecular structure %READC-ERR: atom 68 LYS CB 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 QB not found in molecular structure %READC-ERR: atom 68 LYS CG 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 QG not found in molecular structure %READC-ERR: atom 68 LYS CD 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 QD not found in molecular structure %READC-ERR: atom 68 LYS CE 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 QE not found in molecular structure %READC-ERR: atom 68 LYS NZ 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 68 LYS QZ not found in molecular structure %READC-ERR: atom 68 LYS C not found in molecular structure %READC-ERR: atom 68 LYS O not found in molecular structure %READC-ERR: atom 69 LYS N not found in molecular structure %READC-ERR: atom 69 LYS HN not found in molecular structure %READC-ERR: atom 69 LYS CA not found in molecular structure %READC-ERR: atom 69 LYS HA not found in molecular structure %READC-ERR: atom 69 LYS CB not found in molecular structure %READC-ERR: atom 69 LYS 2HB not found in molecular structure %READC-ERR: atom 69 LYS 3HB not found in molecular structure %READC-ERR: atom 69 LYS QB not found in molecular structure %READC-ERR: atom 69 LYS CG not found in molecular structure %READC-ERR: atom 69 LYS 2HG not found in molecular structure %READC-ERR: atom 69 LYS 3HG not found in molecular structure %READC-ERR: atom 69 LYS QG not found in molecular structure %READC-ERR: atom 69 LYS CD not found in molecular structure %READC-ERR: atom 69 LYS 2HD not found in molecular structure %READC-ERR: atom 69 LYS 3HD not found in molecular structure %READC-ERR: atom 69 LYS QD not found in molecular structure %READC-ERR: atom 69 LYS CE not found in molecular structure %READC-ERR: atom 69 LYS 2HE not found in molecular structure %READC-ERR: atom 69 LYS 3HE not found in molecular structure %READC-ERR: atom 69 LYS QE not found in molecular structure %READC-ERR: atom 69 LYS NZ not found in molecular structure %READC-ERR: atom 69 LYS 1HZ not found in molecular structure %READC-ERR: atom 69 LYS 2HZ not found in molecular structure %READC-ERR: atom 69 LYS 3HZ not found in molecular structure %READC-ERR: atom 69 LYS QZ not found in molecular structure %READC-ERR: atom 69 LYS C not found in molecular structure %READC-ERR: atom 69 LYS O not found in molecular structure %READC-ERR: atom 70 ARG N not found in molecular structure %READC-ERR: atom 70 ARG HN not found in molecular structure %READC-ERR: atom 70 ARG CA not found in molecular structure %READC-ERR: atom 70 ARG HA not found in molecular structure %READC-ERR: atom 70 ARG CB not found in molecular structure %READC-ERR: atom 70 ARG 2HB not found in molecular structure %READC-ERR: atom 70 ARG 3HB not found in molecular structure %READC-ERR: atom 70 ARG QB not found in molecular structure %READC-ERR: atom 70 ARG CG not found in molecular structure %READC-ERR: atom 70 ARG 2HG not found in molecular structure %READC-ERR: atom 70 ARG 3HG not found in molecular structure %READC-ERR: atom 70 ARG QG not found in molecular structure %READC-ERR: atom 70 ARG CD not found in molecular structure %READC-ERR: atom 70 ARG 2HD not found in molecular structure %READC-ERR: atom 70 ARG 3HD not found in molecular structure %READC-ERR: atom 70 ARG QD not found in molecular structure %READC-ERR: atom 70 ARG NE not found in molecular structure %READC-ERR: atom 70 ARG HE not found in molecular structure %READC-ERR: atom 70 ARG CZ not found in molecular structure %READC-ERR: atom 70 ARG NH1 not found in molecular structure %READC-ERR: atom 70 ARG 1HH1 not found in molecular structure %READC-ERR: atom 70 ARG 2HH1 not found in molecular structure %READC-ERR: atom 70 ARG QH1 not found in molecular structure %READC-ERR: atom 70 ARG NH2 not found in molecular structure %READC-ERR: atom 70 ARG 1HH2 not found in molecular structure %READC-ERR: atom 70 ARG 2HH2 not found in molecular structure %READC-ERR: atom 70 ARG QH2 not found in molecular structure %READC-ERR: atom 70 ARG C not found in molecular structure %READC-ERR: atom 70 ARG O not found in molecular structure %READC-ERR: atom 71 LEU N not found in molecular structure %READC-ERR: atom 71 LEU HN not found in molecular structure %READC-ERR: atom 71 LEU CA not found in molecular structure %READC-ERR: atom 71 LEU HA not found in molecular structure %READC-ERR: atom 71 LEU CB not found in molecular structure %READC-ERR: atom 71 LEU 2HB not found in molecular structure %READC-ERR: atom 71 LEU 3HB not found in molecular structure %READC-ERR: atom 71 LEU QB not found in molecular structure %READC-ERR: atom 71 LEU CG not found in molecular structure %READC-ERR: atom 71 LEU HG not found in molecular structure %READC-ERR: atom 71 LEU QD1 not found in molecular structure %READC-ERR: atom 71 LEU QD2 not found in molecular structure %READC-ERR: atom 71 LEU CD1 not found in molecular structure %READC-ERR: atom 71 LEU 1HD1 not found in molecular structure %READC-ERR: atom 71 LEU 2HD1 not found in molecular structure %READC-ERR: atom 71 LEU 3HD1 not found in molecular structure %READC-ERR: atom 71 LEU CD2 not found in molecular structure %READC-ERR: atom 71 LEU 1HD2 not found in molecular structure %READC-ERR: atom 71 LEU 2HD2 not found in molecular structure %READC-ERR: atom 71 LEU 3HD2 not found in molecular structure %READC-ERR: atom 71 LEU QQD not found in molecular structure %READC-ERR: atom 71 LEU C not found in molecular structure %READC-ERR: atom 71 LEU O not found in molecular structure %READC-ERR: atom 72 LYS N not found in molecular structure %READC-ERR: atom 72 LYS HN not found in molecular structure %READC-ERR: atom 72 LYS CA not found in molecular structure %READC-ERR: atom 72 LYS HA not found in molecular structure %READC-ERR: atom 72 LYS CB not found in molecular structure %READC-ERR: atom 72 LYS 2HB not found in molecular structure %READC-ERR: atom 72 LYS 3HB not found in molecular structure %READC-ERR: atom 72 LYS QB not found in molecular structure %READC-ERR: atom 72 LYS CG not found in molecular structure %READC-ERR: atom 72 LYS 2HG not found in molecular structure %READC-ERR: atom 72 LYS 3HG not found in molecular structure %READC-ERR: atom 72 LYS QG not found in molecular structure %READC-ERR: atom 72 LYS CD not found in molecular structure %READC-ERR: atom 72 LYS 2HD not found in molecular structure %READC-ERR: atom 72 LYS 3HD not found in molecular structure %READC-ERR: atom 72 LYS QD not found in molecular structure %READC-ERR: atom 72 LYS CE not found in molecular structure %READC-ERR: atom 72 LYS 2HE not found in molecular structure %READC-ERR: atom 72 LYS 3HE not found in molecular structure %READC-ERR: atom 72 LYS QE not found in molecular structure %READC-ERR: atom 72 LYS NZ not found in molecular structure %READC-ERR: atom 72 LYS 1HZ not found in molecular structure %READC-ERR: atom 72 LYS 2HZ not found in molecular structure %READC-ERR: atom 72 LYS 3HZ not found in molecular structure %READC-ERR: atom 72 LYS QZ not found in molecular structure %READC-ERR: atom 72 LYS C not found in molecular structure %READC-ERR: atom 72 LYS O not found in molecular structure %READC-ERR: atom 73 GLN N not found in molecular structure %READC-ERR: atom 73 GLN HN not found in molecular structure %READC-ERR: atom 73 GLN CA not found in molecular structure %READC-ERR: atom 73 GLN HA not found in molecular structure %READC-ERR: atom 73 GLN CB not found in molecular structure %READC-ERR: atom 73 GLN 2HB not found in molecular structure %READC-ERR: atom 73 GLN 3HB not found in molecular structure %READC-ERR: atom 73 GLN QB not found in molecular structure %READC-ERR: atom 73 GLN CG not found in molecular structure %READC-ERR: atom 73 GLN 2HG not found in molecular structure %READC-ERR: atom 73 GLN 3HG not found in molecular structure %READC-ERR: atom 73 GLN QG not found in molecular structure %READC-ERR: atom 73 GLN CD not found in molecular structure %READC-ERR: atom 73 GLN OE1 not found in molecular structure %READC-ERR: atom 73 GLN NE2 not found in molecular structure %READC-ERR: atom 73 GLN 1HE2 not found in molecular structure %READC-ERR: atom 73 GLN 2HE2 not found in molecular structure %READC-ERR: atom 73 GLN QE2 not found in molecular structure %READC-ERR: atom 73 GLN C not found in molecular structure %READC-ERR: atom 73 GLN O not found in molecular structure %READC-ERR: atom 74 LEU N not found in molecular structure %READC-ERR: atom 74 LEU HN not found in molecular structure %READC-ERR: atom 74 LEU CA not found in molecular structure %READC-ERR: atom 74 LEU HA not found in molecular structure %READC-ERR: atom 74 LEU CB not found in molecular structure %READC-ERR: atom 74 LEU 2HB not found in molecular structure %READC-ERR: atom 74 LEU 3HB not found in molecular structure %READC-ERR: atom 74 LEU QB not found in molecular structure %READC-ERR: atom 74 LEU CG not found in molecular structure %READC-ERR: atom 74 LEU HG not found in molecular structure %READC-ERR: atom 74 LEU QD1 not found in molecular structure %READC-ERR: atom 74 LEU QD2 not found in molecular structure %READC-ERR: atom 74 LEU CD1 not found in molecular structure %READC-ERR: atom 74 LEU 1HD1 not found in molecular structure %READC-ERR: atom 74 LEU 2HD1 not found in molecular structure %READC-ERR: atom 74 LEU 3HD1 not found in molecular structure %READC-ERR: atom 74 LEU CD2 not found in molecular structure %READC-ERR: atom 74 LEU 1HD2 not found in molecular structure %READC-ERR: atom 74 LEU 2HD2 not found in molecular structure %READC-ERR: atom 74 LEU 3HD2 not found in molecular structure %READC-ERR: atom 74 LEU QQD not found in molecular structure %READC-ERR: atom 74 LEU C not found in molecular structure %READC-ERR: atom 74 LEU O not found in molecular structure %READC-ERR: atom 75 SER N not found in molecular structure %READC-ERR: atom 75 SER HN not found in molecular structure %READC-ERR: atom 75 SER CA not found in molecular structure %READC-ERR: atom 75 SER HA not found in molecular structure %READC-ERR: atom 75 SER CB not found in molecular structure %READC-ERR: atom 75 SER 2HB not found in molecular structure %READC-ERR: atom 75 SER 3HB not found in molecular structure %READC-ERR: atom 75 SER QB not found in molecular structure %READC-ERR: atom 75 SER OG not found in molecular structure %READC-ERR: atom 75 SER HG not found in molecular structure %READC-ERR: atom 75 SER C not found in molecular structure %READC-ERR: atom 75 SER O not found in molecular structure %READC-ERR: atom 76 VAL N not found in molecular structure %READC-ERR: atom 76 VAL HN not found in molecular structure %READC-ERR: atom 76 VAL CA not found in molecular structure %READC-ERR: atom 76 VAL HA not found in molecular structure %READC-ERR: atom 76 VAL CB not found in molecular structure %READC-ERR: atom 76 VAL HB not found in molecular structure %READC-ERR: atom 76 VAL QG1 not found in molecular structure %READC-ERR: atom 76 VAL QG2 not found in molecular structure %READC-ERR: atom 76 VAL CG1 not found in molecular structure %READC-ERR: atom 76 VAL 1HG1 not found in molecular structure %READC-ERR: atom 76 VAL 2HG1 not found in molecular structure %READC-ERR: atom 76 VAL 3HG1 not found in molecular structure %READC-ERR: atom 76 VAL CG2 not found in molecular structure %READC-ERR: atom 76 VAL 1HG2 not found in molecular structure %READC-ERR: atom 76 VAL 2HG2 not found in molecular structure %READC-ERR: atom 76 VAL 3HG2 not found in molecular structure %READC-ERR: atom 76 VAL QQG not found in molecular structure %READC-ERR: atom 76 VAL C not found in molecular structure %READC-ERR: atom 76 VAL O not found in molecular structure %READC-ERR: atom 77 GLU N not found in molecular structure %READC-ERR: atom 77 GLU HN not found in molecular structure %READC-ERR: atom 77 GLU CA not found in molecular structure %READC-ERR: atom 77 GLU HA not found in molecular structure %READC-ERR: atom 77 GLU CB not found in molecular structure %READC-ERR: atom 77 GLU 2HB not found in molecular structure %READC-ERR: atom 77 GLU 3HB not found in molecular structure %READC-ERR: atom 77 GLU QB not found in molecular structure %READC-ERR: atom 77 GLU CG not found in molecular structure %READC-ERR: atom 77 GLU 2HG not found in molecular structure %READC-ERR: atom 77 GLU 3HG not found in molecular structure %READC-ERR: atom 77 GLU QG not found in molecular structure %READC-ERR: atom 77 GLU CD not found in molecular structure %READC-ERR: atom 77 GLU OE1 not found in molecular structure %READC-ERR: atom 77 GLU OE2 not found in molecular structure %READC-ERR: atom 77 GLU C not found in molecular structure %READC-ERR: atom 77 GLU O not found in molecular structure %READC-ERR: atom 78 PRO N not found in molecular structure %READC-ERR: atom 78 PRO CD not found in molecular structure %READC-ERR: atom 78 PRO CA not found in molecular structure %READC-ERR: atom 78 PRO HA not found in molecular structure %READC-ERR: atom 78 PRO CB not found in molecular structure %READC-ERR: atom 78 PRO 2HB not found in molecular structure %READC-ERR: atom 78 PRO 3HB not found in molecular structure %READC-ERR: atom 78 PRO QB not found in molecular structure %READC-ERR: atom 78 PRO CG not found in molecular structure %READC-ERR: atom 78 PRO 2HG not found in molecular structure %READC-ERR: atom 78 PRO 3HG not found in molecular structure %READC-ERR: atom 78 PRO QG not found in molecular structure %READC-ERR: atom 78 PRO 2HD not found in molecular structure %READC-ERR: atom 78 PRO 3HD not found in molecular structure %READC-ERR: atom 78 PRO QD not found in molecular structure %READC-ERR: atom 78 PRO C not found in molecular structure %READC-ERR: atom 78 PRO O not found in molecular structure %READC-ERR: atom 79 TYR N not found in molecular structure %READC-ERR: atom 79 TYR HN not found in molecular structure %READC-ERR: atom 79 TYR CA not found in molecular structure %READC-ERR: atom 79 TYR HA not found in molecular structure %READC-ERR: atom 79 TYR CB not found in molecular structure %READC-ERR: atom 79 TYR 2HB not found in molecular structure %READC-ERR: atom 79 TYR 3HB not found in molecular structure %READC-ERR: atom 79 TYR QB not found in molecular structure %READC-ERR: atom 79 TYR QD not found in molecular structure %READC-ERR: atom 79 TYR QE not found in molecular structure %READC-ERR: atom 79 TYR QR not found in molecular structure %READC-ERR: atom 79 TYR CG not found in molecular structure %READC-ERR: atom 79 TYR CD1 not found in molecular structure %READC-ERR: atom 79 TYR HD1 not found in molecular structure %READC-ERR: atom 79 TYR CE1 not found in molecular structure %READC-ERR: atom 79 TYR HE1 not found in molecular structure %READC-ERR: atom 79 TYR CZ not found in molecular structure %READC-ERR: atom 79 TYR CE2 not found in molecular structure %READC-ERR: atom 79 TYR HE2 not found in molecular structure %READC-ERR: atom 79 TYR CD2 not found in molecular structure %READC-ERR: atom 79 TYR HD2 not found in molecular structure %READC-ERR: atom 79 TYR OH not found in molecular structure %READC-ERR: atom 79 TYR HH not found in molecular structure %READC-ERR: atom 79 TYR C not found in molecular structure %READC-ERR: atom 79 TYR O not found in molecular structure %READC-ERR: atom 80 SER N not found in molecular structure %READC-ERR: atom 80 SER HN not found in molecular structure %READC-ERR: atom 80 SER CA not found in molecular structure %READC-ERR: atom 80 SER HA not found in molecular structure %READC-ERR: atom 80 SER CB not found in molecular structure %READC-ERR: atom 80 SER 2HB not found in molecular structure %READC-ERR: atom 80 SER 3HB not found in molecular structure %READC-ERR: atom 80 SER QB not found in molecular structure %READC-ERR: atom 80 SER OG not found in molecular structure %READC-ERR: atom 80 SER HG not found in molecular structure %READC-ERR: atom 80 SER C not found in molecular structure %READC-ERR: atom 80 SER O not found in molecular structure %READC-ERR: atom 81 GLN N not found in molecular structure %READC-ERR: atom 81 GLN HN not found in molecular structure %READC-ERR: atom 81 GLN CA not found in molecular structure %READC-ERR: atom 81 GLN HA not found in molecular structure %READC-ERR: atom 81 GLN CB not found in molecular structure %READC-ERR: atom 81 GLN 2HB not found in molecular structure %READC-ERR: atom 81 GLN 3HB not found in molecular structure %READC-ERR: atom 81 GLN QB not found in molecular structure %READC-ERR: atom 81 GLN CG not found in molecular structure %READC-ERR: atom 81 GLN 2HG not found in molecular structure %READC-ERR: atom 81 GLN 3HG not found in molecular structure %READC-ERR: atom 81 GLN QG not found in molecular structure %READC-ERR: atom 81 GLN CD not found in molecular structure %READC-ERR: atom 81 GLN OE1 not found in molecular structure %READC-ERR: atom 81 GLN NE2 not found in molecular structure %READC-ERR: atom 81 GLN 1HE2 not found in molecular structure %READC-ERR: atom 81 GLN 2HE2 not found in molecular structure %READC-ERR: atom 81 GLN QE2 not found in molecular structure %READC-ERR: atom 81 GLN C not found in molecular structure %READC-ERR: atom 81 GLN O not found in molecular structure %READC-ERR: atom 82 GLU N not found in molecular structure %READC-ERR: atom 82 GLU HN not found in molecular structure %READC-ERR: atom 82 GLU CA not found in molecular structure %READC-ERR: atom 82 GLU HA not found in molecular structure %READC-ERR: atom 82 GLU CB not found in molecular structure %READC-ERR: atom 82 GLU 2HB not found in molecular structure %READC-ERR: atom 82 GLU 3HB not found in molecular structure %READC-ERR: atom 82 GLU QB not found in molecular structure %READC-ERR: atom 82 GLU CG not found in molecular structure %READC-ERR: atom 82 GLU 2HG not found in molecular structure %READC-ERR: atom 82 GLU 3HG not found in molecular structure %READC-ERR: atom 82 GLU QG not found in molecular structure %READC-ERR: atom 82 GLU CD not found in molecular structure %READC-ERR: atom 82 GLU OE1 not found in molecular structure %READC-ERR: atom 82 GLU OE2 not found in molecular structure %READC-ERR: atom 82 GLU C not found in molecular structure %READC-ERR: atom 82 GLU O not found in molecular structure %READC-ERR: atom 83 GLU N not found in molecular structure %READC-ERR: atom 83 GLU HN not found in molecular structure %READC-ERR: atom 83 GLU CA not found in molecular structure %READC-ERR: atom 83 GLU HA not found in molecular structure %READC-ERR: atom 83 GLU CB 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 QB not found in molecular structure %READC-ERR: atom 83 GLU CG 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 83 GLU QG not found in molecular structure %READC-ERR: atom 83 GLU CD not found in molecular structure %READC-ERR: atom 83 GLU OE1 not found in molecular structure %READC-ERR: atom 83 GLU OE2 not found in molecular structure %READC-ERR: atom 83 GLU C not found in molecular structure %READC-ERR: atom 83 GLU O not found in molecular structure %READC-ERR: atom 84 ALA N not found in molecular structure %READC-ERR: atom 84 ALA HN not found in molecular structure %READC-ERR: atom 84 ALA CA not found in molecular structure %READC-ERR: atom 84 ALA HA not found in molecular structure %READC-ERR: atom 84 ALA QB not found in molecular structure %READC-ERR: atom 84 ALA CB not found in molecular structure %READC-ERR: atom 84 ALA 1HB not found in molecular structure %READC-ERR: atom 84 ALA 2HB not found in molecular structure %READC-ERR: atom 84 ALA 3HB not found in molecular structure %READC-ERR: atom 84 ALA C not found in molecular structure %READC-ERR: atom 84 ALA O not found in molecular structure %READC-ERR: atom 85 GLU N not found in molecular structure %READC-ERR: atom 85 GLU HN not found in molecular structure %READC-ERR: atom 85 GLU CA not found in molecular structure %READC-ERR: atom 85 GLU HA not found in molecular structure %READC-ERR: atom 85 GLU CB 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 QB not found in molecular structure %READC-ERR: atom 85 GLU CG 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 85 GLU QG not found in molecular structure %READC-ERR: atom 85 GLU CD not found in molecular structure %READC-ERR: atom 85 GLU OE1 not found in molecular structure %READC-ERR: atom 85 GLU OE2 not found in molecular structure %READC-ERR: atom 85 GLU C not found in molecular structure %READC-ERR: atom 85 GLU O not found in molecular structure %READC-ERR: atom 86 ARG N not found in molecular structure %READC-ERR: atom 86 ARG HN not found in molecular structure %READC-ERR: atom 86 ARG CA not found in molecular structure %READC-ERR: atom 86 ARG HA not found in molecular structure %READC-ERR: atom 86 ARG CB not found in molecular structure %READC-ERR: atom 86 ARG 2HB not found in molecular structure %READC-ERR: atom 86 ARG 3HB not found in molecular structure %READC-ERR: atom 86 ARG QB not found in molecular structure %READC-ERR: atom 86 ARG CG not found in molecular structure %READC-ERR: atom 86 ARG 2HG not found in molecular structure %READC-ERR: atom 86 ARG 3HG not found in molecular structure %READC-ERR: atom 86 ARG QG not found in molecular structure %READC-ERR: atom 86 ARG CD not found in molecular structure %READC-ERR: atom 86 ARG 2HD not found in molecular structure %READC-ERR: atom 86 ARG 3HD not found in molecular structure %READC-ERR: atom 86 ARG QD not found in molecular structure %READC-ERR: atom 86 ARG NE not found in molecular structure %READC-ERR: atom 86 ARG HE not found in molecular structure %READC-ERR: atom 86 ARG CZ not found in molecular structure %READC-ERR: atom 86 ARG NH1 not found in molecular structure %READC-ERR: atom 86 ARG 1HH1 not found in molecular structure %READC-ERR: atom 86 ARG 2HH1 not found in molecular structure %READC-ERR: atom 86 ARG QH1 not found in molecular structure %READC-ERR: atom 86 ARG NH2 not found in molecular structure %READC-ERR: atom 86 ARG 1HH2 not found in molecular structure %READC-ERR: atom 86 ARG 2HH2 not found in molecular structure %READC-ERR: atom 86 ARG QH2 not found in molecular structure %READC-ERR: atom 86 ARG C not found in molecular structure %READC-ERR: atom 86 ARG O not found in molecular structure %READC-ERR: atom 87 ALA N not found in molecular structure %READC-ERR: atom 87 ALA HN not found in molecular structure %READC-ERR: atom 87 ALA CA not found in molecular structure %READC-ERR: atom 87 ALA HA not found in molecular structure %READC-ERR: atom 87 ALA QB not found in molecular structure %READC-ERR: atom 87 ALA CB not found in molecular structure %READC-ERR: atom 87 ALA 1HB not found in molecular structure %READC-ERR: atom 87 ALA 2HB not found in molecular structure %READC-ERR: atom 87 ALA 3HB not found in molecular structure %READC-ERR: atom 87 ALA C not found in molecular structure %READC-ERR: atom 87 ALA O not found in molecular structure %READC-ERR: atom 88 ALA N not found in molecular structure %READC-ERR: atom 88 ALA HN not found in molecular structure %READC-ERR: atom 88 ALA CA not found in molecular structure %READC-ERR: atom 88 ALA HA not found in molecular structure %READC-ERR: atom 88 ALA QB not found in molecular structure %READC-ERR: atom 88 ALA CB not found in molecular structure %READC-ERR: atom 88 ALA 1HB not found in molecular structure %READC-ERR: atom 88 ALA 2HB not found in molecular structure %READC-ERR: atom 88 ALA 3HB not found in molecular structure %READC-ERR: atom 88 ALA C not found in molecular structure %READC-ERR: atom 88 ALA O not found in molecular structure %READC-ERR: atom 89 GLY N not found in molecular structure %READC-ERR: atom 89 GLY HN not found in molecular structure %READC-ERR: atom 89 GLY CA not found in molecular structure %READC-ERR: atom 89 GLY 1HA not found in molecular structure %READC-ERR: atom 89 GLY 2HA not found in molecular structure %READC-ERR: atom 89 GLY QA not found in molecular structure %READC-ERR: atom 89 GLY C not found in molecular structure %READC-ERR: atom 89 GLY O not found in molecular structure %READC-ERR: atom 90 MET N not found in molecular structure %READC-ERR: atom 90 MET HN not found in molecular structure %READC-ERR: atom 90 MET CA not found in molecular structure %READC-ERR: atom 90 MET HA not found in molecular structure %READC-ERR: atom 90 MET CB not found in molecular structure %READC-ERR: atom 90 MET 2HB not found in molecular structure %READC-ERR: atom 90 MET 3HB not found in molecular structure %READC-ERR: atom 90 MET QB not found in molecular structure %READC-ERR: atom 90 MET CG not found in molecular structure %READC-ERR: atom 90 MET 2HG not found in molecular structure %READC-ERR: atom 90 MET 3HG not found in molecular structure %READC-ERR: atom 90 MET QG not found in molecular structure %READC-ERR: atom 90 MET SD not found in molecular structure %READC-ERR: atom 90 MET QE not found in molecular structure %READC-ERR: atom 90 MET CE not found in molecular structure %READC-ERR: atom 90 MET 1HE not found in molecular structure %READC-ERR: atom 90 MET 2HE not found in molecular structure %READC-ERR: atom 90 MET 3HE not found in molecular structure %READC-ERR: atom 90 MET C not found in molecular structure %READC-ERR: atom 90 MET O not found in molecular structure %READC-ERR: atom 91 GLY N not found in molecular structure %READC-ERR: atom 91 GLY HN not found in molecular structure %READC-ERR: atom 91 GLY CA not found in molecular structure %READC-ERR: atom 91 GLY 1HA not found in molecular structure %READC-ERR: atom 91 GLY 2HA not found in molecular structure %READC-ERR: atom 91 GLY QA not found in molecular structure %READC-ERR: atom 91 GLY C not found in molecular structure %READC-ERR: atom 91 GLY O not found in molecular structure %READC-ERR: atom 92 SER N not found in molecular structure %READC-ERR: atom 92 SER HN not found in molecular structure %READC-ERR: atom 92 SER CA not found in molecular structure %READC-ERR: atom 92 SER HA not found in molecular structure %READC-ERR: atom 92 SER CB not found in molecular structure %READC-ERR: atom 92 SER 2HB not found in molecular structure %READC-ERR: atom 92 SER 3HB not found in molecular structure %READC-ERR: atom 92 SER QB not found in molecular structure %READC-ERR: atom 92 SER OG not found in molecular structure %READC-ERR: atom 92 SER HG not found in molecular structure %READC-ERR: atom 92 SER C not found in molecular structure %READC-ERR: atom 92 SER O not found in molecular structure %READC-ERR: atom 93 TYR N not found in molecular structure %READC-ERR: atom 93 TYR HN not found in molecular structure %READC-ERR: atom 93 TYR CA not found in molecular structure %READC-ERR: atom 93 TYR HA not found in molecular structure %READC-ERR: atom 93 TYR CB not found in molecular structure %READC-ERR: atom 93 TYR 2HB not found in molecular structure %READC-ERR: atom 93 TYR 3HB not found in molecular structure %READC-ERR: atom 93 TYR QB not found in molecular structure %READC-ERR: atom 93 TYR QD not found in molecular structure %READC-ERR: atom 93 TYR QE not found in molecular structure %READC-ERR: atom 93 TYR QR not found in molecular structure %READC-ERR: atom 93 TYR CG not found in molecular structure %READC-ERR: atom 93 TYR CD1 not found in molecular structure %READC-ERR: atom 93 TYR HD1 not found in molecular structure %READC-ERR: atom 93 TYR CE1 not found in molecular structure %READC-ERR: atom 93 TYR HE1 not found in molecular structure %READC-ERR: atom 93 TYR CZ not found in molecular structure %READC-ERR: atom 93 TYR CE2 not found in molecular structure %READC-ERR: atom 93 TYR HE2 not found in molecular structure %READC-ERR: atom 93 TYR CD2 not found in molecular structure %READC-ERR: atom 93 TYR HD2 not found in molecular structure %READC-ERR: atom 93 TYR OH not found in molecular structure %READC-ERR: atom 93 TYR HH not found in molecular structure %READC-ERR: atom 93 TYR C not found in molecular structure %READC-ERR: atom 93 TYR O not found in molecular structure %READC-ERR: atom 94 VAL N not found in molecular structure %READC-ERR: atom 94 VAL HN not found in molecular structure %READC-ERR: atom 94 VAL CA not found in molecular structure %READC-ERR: atom 94 VAL HA not found in molecular structure %READC-ERR: atom 94 VAL CB not found in molecular structure %READC-ERR: atom 94 VAL HB not found in molecular structure %READC-ERR: atom 94 VAL QG1 not found in molecular structure %READC-ERR: atom 94 VAL QG2 not found in molecular structure %READC-ERR: atom 94 VAL CG1 not found in molecular structure %READC-ERR: atom 94 VAL 1HG1 not found in molecular structure %READC-ERR: atom 94 VAL 2HG1 not found in molecular structure %READC-ERR: atom 94 VAL 3HG1 not found in molecular structure %READC-ERR: atom 94 VAL CG2 not found in molecular structure %READC-ERR: atom 94 VAL 1HG2 not found in molecular structure %READC-ERR: atom 94 VAL 2HG2 not found in molecular structure %READC-ERR: atom 94 VAL 3HG2 not found in molecular structure %READC-ERR: atom 94 VAL QQG not found in molecular structure %READC-ERR: atom 94 VAL C not found in molecular structure %READC-ERR: atom 94 VAL O not found in molecular structure COOR>END CNSsolve>parameter @TOPPAR:parallhdg5.3.pro end PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end SHOW: sum over selected elements = 523.000000 CNSsolve> CNSsolve> if ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1045 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 1035 atoms have been selected out of 1045 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 1037 atoms have been selected out of 1045 SHOW: sum over selected elements = 1037.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 1037.00 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 8 atoms have been selected out of 1045 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 1037 atoms have been selected out of 1045 SHOW: sum over selected elements = 1037.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 1037.00 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 67 atoms have been selected out of 1045 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 15.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 29.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 43.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 53.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 68.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 88.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 114.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 126.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 145.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 159.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 166.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 173.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 180.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 199.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 217.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 241.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 252.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 271.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 292.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 302.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 326.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 367.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 398.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 409.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 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 $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -1.820800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.82080 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -5.712200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.71220 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -2.715600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.71560 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 437.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 456.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 478.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 492.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 530.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 554.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 565.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 587.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 599.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 617.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 639.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 661.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 685.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 704.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 726.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 743.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 762.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 773.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 16 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 16 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 16 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 789.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 804.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 818.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 839.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 850.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 867.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 882.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 907.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 922.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 946.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 956.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 966.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 973.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 990.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 997.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1008.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1029.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> evaluate ($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: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 1037 atoms have been selected out of 1045 SELRPN: 1045 atoms have been selected out of 1045 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= 3111 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 1050 exclusions and 0 interactions(1-4) %atoms " -1 -ASP -CB " and " -11 -PRO -N " only 0.08 A apart %atoms " -1 -ASP -CB " and " -54 -GLN -HB1 " only 0.07 A apart %atoms " -1 -ASP -HB1 " and " -5 -GLU -OE1 " only 0.09 A apart %atoms " -1 -ASP -HB1 " and " -38 -LYS -CB " only 0.08 A apart %atoms " -1 -ASP -HB1 " and " -41 -LYS -HA " only 0.09 A apart %atoms " -1 -ASP -HB2 " and " -9 -ASP -OD2 " only 0.09 A apart %atoms " -1 -ASP -HB2 " and " -36 -ARG -HE " only 0.10 A apart %atoms " -1 -ASP -HB2 " and " -57 -ALA -CB " only 0.07 A apart %atoms " -1 -ASP -HB2 " and " -65 -SER -HB1 " only 0.09 A apart %atoms " -1 -ASP -HB2 " and " -66 -TYR -CD2 " only 0.07 A apart %atoms " -1 -ASP -CG " and " -24 -TYR -CD1 " only 0.05 A apart %atoms " -1 -ASP -CG " and " -31 -LEU -HD23" only 0.05 A apart %atoms " -1 -ASP -CG " and " -32 -LYS -HB2 " only 0.05 A apart %atoms " -1 -ASP -CG " and " -61 -ALA -CB " only 0.08 A apart %atoms " -1 -ASP -OD1 " and " -1 -ASP -O " only 0.09 A apart %atoms " -1 -ASP -OD1 " and " -31 -LEU -O " only 0.08 A apart %atoms " -1 -ASP -OD1 " and " -35 -PHE -CZ " only 0.09 A apart %atoms " -1 -ASP -OD1 " and " -61 -ALA -HB2 " only 0.08 A apart %atoms " -1 -ASP -OD2 " and " -5 -GLU -CG " only 0.09 A apart %atoms " -1 -ASP -OD2 " and " -11 -PRO -HA " only 0.06 A apart %atoms " -1 -ASP -OD2 " and " -49 -VAL -HG12" only 0.04 A apart %atoms " -1 -ASP -OD2 " and " -50 -GLU -HN " only 0.09 A apart %atoms " -1 -ASP -C " and " -23 -ARG -HG1 " only 0.09 A apart %atoms " -1 -ASP -C " and " -43 -ARG -HA " only 0.08 A apart %atoms " -1 -ASP -C " and " -43 -ARG -CB " only 0.09 A apart %atoms " -1 -ASP -O " and " -3 -ASN -HA " only 0.09 A apart %atoms " -1 -ASP -O " and " -31 -LEU -O " only 0.04 A apart %atoms " -1 -ASP -O " and " -35 -PHE -CZ " only 0.10 A apart %atoms " -1 -ASP -O " and " -36 -ARG -CA " only 0.10 A apart %atoms " -1 -ASP -O " and " -38 -LYS -HG2 " only 0.10 A apart %atoms " -1 -ASP -O " and " -60 -ALA -CA " only 0.05 A apart %atoms " -1 -ASP -O " and " -66 -TYR -C " only 0.09 A apart %atoms " -1 -ASP -N " and " -26 -ILE -N " only 0.10 A apart %atoms " -1 -ASP -N " and " -35 -PHE -CD2 " only 0.06 A apart %atoms " -1 -ASP -N " and " -40 -HIS -HB2 " only 0.07 A apart %atoms " -1 -ASP -N " and " -58 -GLU -CB " only 0.09 A apart %atoms " -1 -ASP -N " and " -62 -GLY -HN " only 0.08 A apart %atoms " -1 -ASP -HT1 " and " -13 -GLY -O " only 0.04 A apart %atoms " -1 -ASP -HT2 " and " -29 -THR -HB " only 0.09 A apart %atoms " -1 -ASP -HT2 " and " -31 -LEU -HD13" only 0.07 A apart %atoms " -1 -ASP -HT2 " and " -60 -ALA -HB2 " only 0.09 A apart %atoms " -1 -ASP -HT2 " and " -63 -MET -O " only 0.09 A apart %atoms " -1 -ASP -HT2 " and " -66 -TYR -HD1 " only 0.07 A apart %atoms " -1 -ASP -HT3 " and " -41 -LYS -HE2 " only 0.08 A apart %atoms " -1 -ASP -HT3 " and " -45 -LYS -N " only 0.06 A apart %atoms " -1 -ASP -HT3 " and " -45 -LYS -HG2 " only 0.05 A apart %atoms " -1 -ASP -CA " and " -17 -ARG -HB1 " only 0.05 A apart %atoms " -1 -ASP -CA " and " -42 -LYS -HG1 " only 0.09 A apart %atoms " -1 -ASP -CA " and " -47 -LEU -HB2 " only 0.05 A apart %atoms " -1 -ASP -CA " and " -49 -VAL -CG1 " only 0.02 A apart %atoms " -2 -PRO -CA " and " -3 -ASN -HB2 " only 0.07 A apart %atoms " -2 -PRO -CA " and " -34 -HIS -HN " only 0.07 A apart %atoms " -2 -PRO -CA " and " -34 -HIS -C " only 0.09 A apart %atoms " -2 -PRO -CA " and " -38 -LYS -HA " only 0.10 A apart %atoms " -2 -PRO -CA " and " -43 -ARG -HB2 " only 0.10 A apart %atoms " -2 -PRO -HA " and " -37 -SER -CA " only 0.09 A apart %atoms " -2 -PRO -HA " and " -60 -ALA -O " only 0.05 A apart %atoms " -2 -PRO -CB " and " -6 -PHE -CE1 " only 0.07 A apart %atoms " -2 -PRO -CB " and " -18 -CYS -HG " only 0.08 A apart %atoms " -2 -PRO -CB " and " -45 -LYS -HB1 " only 0.09 A apart %atoms " -2 -PRO -HB1 " and " -3 -ASN -N " only 0.05 A apart %atoms " -2 -PRO -HB1 " and " -8 -PRO -C " only 0.03 A apart %atoms " -2 -PRO -HB1 " and " -15 -LEU -CD2 " only 0.09 A apart %atoms " -2 -PRO -HB1 " and " -17 -ARG -NH2 " only 0.09 A apart %atoms " -2 -PRO -HB1 " and " -29 -THR -HB " only 0.10 A apart %atoms " -2 -PRO -HB1 " and " -50 -GLU -OE2 " only 0.08 A apart %atoms " -2 -PRO -HB1 " and " -58 -GLU -HB1 " only 0.09 A apart %atoms " -2 -PRO -HB1 " and " -58 -GLU -O " only 0.08 A apart %atoms " -2 -PRO -HB2 " and " -41 -LYS -HN " only 0.09 A apart %atoms " -2 -PRO -CG " and " -31 -LEU -HD13" only 0.08 A apart %atoms " -2 -PRO -CG " and " -32 -LYS -C " only 0.10 A apart %atoms " -2 -PRO -CG " and " -36 -ARG -HD2 " only 0.06 A apart %atoms " -2 -PRO -CG " and " -43 -ARG -HG2 " only 0.08 A apart %atoms " -2 -PRO -CG " and " -45 -LYS -HB2 " only 0.06 A apart %atoms " -2 -PRO -CG " and " -47 -LEU -O " only 0.02 A apart %atoms " -2 -PRO -CG " and " -51 -PRO -HA " only 0.06 A apart %atoms " -2 -PRO -CG " and " -66 -TYR -HD1 " only 0.10 A apart %atoms " -2 -PRO -HG1 " and " -17 -ARG -CA " only 0.06 A apart %atoms " -2 -PRO -HG1 " and " -40 -HIS -HD1 " only 0.09 A apart %atoms " -2 -PRO -HG1 " and " -50 -GLU -HG2 " only 0.07 A apart %atoms " -2 -PRO -HG2 " and " -6 -PHE -HB2 " only 0.03 A apart %atoms " -2 -PRO -HG2 " and " -9 -ASP -C " only 0.09 A apart %atoms " -2 -PRO -HG2 " and " -21 -CYS -HN " only 0.09 A apart %atoms " -2 -PRO -HG2 " and " -28 -SER -HB2 " only 0.08 A apart %atoms " -2 -PRO -CD " and " -23 -ARG -NH2 " only 0.09 A apart %atoms " -2 -PRO -CD " and " -35 -PHE -HE2 " only 0.09 A apart %atoms " -2 -PRO -CD " and " -42 -LYS -HE1 " only 0.07 A apart %atoms " -2 -PRO -CD " and " -48 -SER -CB " only 0.08 A apart %atoms " -2 -PRO -HD1 " and " -6 -PHE -CD1 " only 0.07 A apart %atoms " -2 -PRO -HD1 " and " -6 -PHE -HZ " only 0.08 A apart %atoms " -2 -PRO -HD1 " and " -20 -ALA -HB1 " only 0.08 A apart %atoms " -2 -PRO -HD1 " and " -28 -SER -HA " only 0.06 A apart %atoms " -2 -PRO -HD1 " and " -41 -LYS -CA " only 0.09 A apart %atoms " -2 -PRO 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only 0.03 A apart %atoms " -28 -SER -HB2 " and " -55 -GLU -N " only 0.10 A apart %atoms " -28 -SER -HB2 " and " -66 -TYR -HB1 " only 0.08 A apart %atoms " -28 -SER -OG " and " -45 -LYS -HZ2 " only 0.09 A apart %atoms " -28 -SER -OG " and " -47 -LEU -C " only 0.05 A apart %atoms " -28 -SER -OG " and " -56 -GLU -N " only 0.09 A apart %atoms " -28 -SER -HG " and " -52 -TYR -N " only 0.09 A apart %atoms " -28 -SER -HG " and " -58 -GLU -HB2 " only 0.09 A apart %atoms " -28 -SER -C " and " -54 -GLN -C " only 0.09 A apart %atoms " -28 -SER -C " and " -59 -ARG -CZ " only 0.07 A apart %atoms " -29 -THR -N " and " -43 -ARG -O " only 0.07 A apart %atoms " -29 -THR -N " and " -63 -MET -HA " only 0.09 A apart %atoms " -29 -THR -CA " and " -33 -THR -CB " only 0.06 A apart %atoms " -29 -THR -HA " and " -44 -LEU -HD22" only 0.06 A apart %atoms " -29 -THR -CB " and " -46 -GLN -HN " only 0.09 A apart %atoms " -29 -THR -CB " and " -46 -GLN -O " only 0.09 A apart %atoms " -29 -THR -CB " and " -66 -TYR -CA 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" and " -53 -SER -HB2 " only 0.03 A apart %atoms " -48 -SER -HA " and " -56 -GLU -CG " only 0.07 A apart %atoms " -48 -SER -HA " and " -60 -ALA -HB1 " only 0.09 A apart %atoms " -48 -SER -HA " and " -63 -MET -HE1 " only 0.05 A apart %atoms " -48 -SER -CB " and " -56 -GLU -CA " only 0.07 A apart %atoms " -48 -SER -HB1 " and " -56 -GLU -C " only 0.06 A apart %atoms " -48 -SER -HB2 " and " -60 -ALA -N " only 0.08 A apart %atoms " -48 -SER -OG " and " -54 -GLN -HG1 " only 0.06 A apart %atoms " -48 -SER -HG " and " -58 -GLU -CD " only 0.06 A apart %atoms " -48 -SER -O " and " -60 -ALA -CB " only 0.09 A apart %atoms " -48 -SER -O " and " -65 -SER -CA " only 0.07 A apart %atoms " -48 -SER -O " and " -66 -TYR -O " only 0.09 A apart %atoms " -49 -VAL -HN " and " -65 -SER -O " only 0.07 A apart %atoms " -49 -VAL -CA " and " -56 -GLU -HB2 " only 0.07 A apart %atoms " -49 -VAL -HA " and " -54 -GLN -OE1 " only 0.08 A apart %atoms " -49 -VAL -HA " and " -61 -ALA -C " only 0.05 A apart %atoms " -49 -VAL -CB " and " -52 -TYR -HE1 " only 0.08 A apart %atoms " -49 -VAL -CB " and " -65 -SER -C " only 0.09 A apart %atoms " -49 -VAL -CG2 " and " -54 -GLN -CB " only 0.10 A apart %atoms " -49 -VAL -CG2 " and " -67 -VAL -OT1 " only 0.08 A apart %atoms " -49 -VAL -HG21" and " -56 -GLU -C " only 0.09 A apart %atoms " -49 -VAL -HG21" and " -67 -VAL -OT1 " only 0.10 A apart %atoms " -49 -VAL -HG23" and " -52 -TYR -CE1 " only 0.09 A apart %atoms " -49 -VAL -HG23" and " -67 -VAL -HG23" only 0.09 A apart %atoms " -49 -VAL -C " and " -56 -GLU -HB1 " only 0.08 A apart %atoms " -49 -VAL -C " and " -58 -GLU -N " only 0.10 A apart %atoms " -49 -VAL -C " and " -59 -ARG -HE " only 0.09 A apart %atoms " -49 -VAL -O " and " -61 -ALA -CA " only 0.09 A apart %atoms " -49 -VAL -O " and " -62 -GLY -C " only 0.09 A apart %atoms " -50 -GLU -HN " and " -58 -GLU -CG " only 0.08 A apart %atoms " -50 -GLU -CA " and " -66 -TYR -HE1 " only 0.06 A apart %atoms " -50 -GLU -HB2 " and " -62 -GLY -HA2 " only 0.09 A apart %atoms " -50 -GLU -CG " and " -62 -GLY -HA2 " only 0.09 A apart %atoms " -50 -GLU -HG1 " and " -56 -GLU -OE2 " only 0.05 A apart %atoms " -50 -GLU -HG2 " and " -57 -ALA -HB2 " only 0.07 A apart %atoms " -50 -GLU -OE1 " and " -60 -ALA -HB3 " only 0.08 A apart %atoms " -50 -GLU -OE2 " and " -54 -GLN -HE21" only 0.10 A apart %atoms " -50 -GLU -C " and " -63 -MET -HE2 " only 0.08 A apart %atoms " -50 -GLU -C " and " -64 -GLY -HA1 " only 0.08 A apart %atoms " -50 -GLU -O " and " -54 -GLN -C " only 0.08 A apart %atoms " -50 -GLU -O " and " -55 -GLU -HB2 " only 0.05 A apart %atoms " -50 -GLU -O " and " -55 -GLU -OE1 " only 0.09 A apart %atoms " -50 -GLU -O " and " -67 -VAL -HG12" only 0.08 A apart %atoms " -51 -PRO -CA " and " -58 -GLU -HN " only 0.09 A apart %atoms " -51 -PRO -CB " and " -67 -VAL -N " only 0.04 A apart %atoms " -51 -PRO -HB2 " and " -57 -ALA -O " only 0.06 A apart %atoms " -51 -PRO -HB2 " and " -64 -GLY -CA " only 0.05 A apart %atoms " -51 -PRO -CG " and " -63 -MET -HE3 " only 0.02 A apart %atoms " -51 -PRO -HG1 " and " -59 -ARG -HH22" only 0.08 A apart %atoms " -51 -PRO -HG1 " and " -62 -GLY -CA " only 0.06 A apart %atoms " -51 -PRO -HG2 " and " -53 -SER -HG " only 0.09 A apart %atoms " -51 -PRO -HG2 " and " -59 -ARG -CB " only 0.05 A apart %atoms " -51 -PRO -C " and " -61 -ALA -HB3 " only 0.10 A apart %atoms " -52 -TYR -N " and " -58 -GLU -CG " only 0.08 A apart %atoms " -52 -TYR -HB2 " and " -64 -GLY -HA2 " only 0.09 A apart %atoms " -52 -TYR -CD1 " and " -67 -VAL -HG11" only 0.01 A apart %atoms " -52 -TYR -HD1 " and " -63 -MET -HN " only 0.06 A apart %atoms " -52 -TYR -CD2 " and " -63 -MET -CG " only 0.10 A apart %atoms " -52 -TYR -CE1 " and " -66 -TYR -CE1 " only 0.06 A apart %atoms " -52 -TYR -HE1 " and " -53 -SER -HN " only 0.06 A apart %atoms " -52 -TYR -HE1 " and " -54 -GLN -HN " only 0.10 A apart %atoms " -52 -TYR -CE2 " and " -56 -GLU -CG " only 0.08 A apart %atoms " -52 -TYR -CE2 " and " -64 -GLY -O " only 0.07 A apart %atoms " -52 -TYR -CE2 " and " -67 -VAL -CG1 " only 0.08 A apart %atoms " -52 -TYR -O " and " -54 -GLN -CA " only 0.08 A apart %atoms " -52 -TYR -O " and " -55 -GLU -CB " only 0.03 A apart %atoms " -52 -TYR -O " and " -56 -GLU -HB2 " only 0.10 A apart %atoms " -52 -TYR -O " and " -60 -ALA -N " only 0.09 A apart %atoms " -53 -SER -HB1 " and " -54 -GLN -HA " only 0.08 A apart %atoms " -53 -SER -HB2 " and " -56 -GLU -CG " only 0.09 A apart %atoms " -53 -SER -HB2 " and " -63 -MET -HE1 " only 0.08 A apart %atoms " -53 -SER -OG " and " -55 -GLU -N " only 0.08 A apart %atoms " -53 -SER -C " and " -60 -ALA -HA " only 0.03 A apart %atoms " -53 -SER -C " and " -67 -VAL -HG21" only 0.07 A apart %atoms " -53 -SER -O " and " -67 -VAL -HG13" only 0.04 A apart %atoms " -54 -GLN -N " and " -54 -GLN -O " only 0.08 A apart %atoms " -54 -GLN -CA " and " -55 -GLU -CB " only 0.07 A apart %atoms " -54 -GLN -CA " and " -58 -GLU -C " only 0.07 A apart %atoms " -54 -GLN -HA " and " -57 -ALA -CA " only 0.09 A apart %atoms " -54 -GLN -HB2 " and " -66 -TYR -CZ " only 0.09 A apart %atoms " -54 -GLN -CG " and " -60 -ALA -HB2 " only 0.10 A apart %atoms " -54 -GLN -HG1 " and " -59 -ARG -HD1 " only 0.09 A apart %atoms " -54 -GLN -HG1 " and " -66 -TYR -CE2 " only 0.09 A apart %atoms " -54 -GLN -CD " and " -57 -ALA -CB " only 0.08 A apart %atoms " -54 -GLN -CD " and " -65 -SER -HB1 " only 0.07 A apart %atoms " -54 -GLN -CD " and " -66 -TYR -HA " only 0.08 A apart %atoms " -54 -GLN -OE1 " and " -61 -ALA -C " only 0.05 A apart %atoms " -54 -GLN -HE21" and " -58 -GLU -HG1 " only 0.09 A apart %atoms " -54 -GLN -HE21" and " -59 -ARG -N " only 0.10 A apart %atoms " -55 -GLU -HN " and " -60 -ALA -HB3 " only 0.07 A apart %atoms " -55 -GLU -CA " and " -65 -SER -C " only 0.09 A apart %atoms " -55 -GLU -CB " and " -60 -ALA -N " only 0.09 A apart %atoms " -55 -GLU -HB1 " and " -66 -TYR -HD2 " only 0.07 A apart %atoms " -55 -GLU -HB2 " and " -55 -GLU -OE1 " only 0.05 A apart %atoms " -55 -GLU -HB2 " and " -56 -GLU -C " only 0.10 A apart %atoms " -55 -GLU -HB2 " and " -67 -VAL -HG12" only 0.06 A apart %atoms " -55 -GLU -CG " and " -56 -GLU -HG2 " only 0.09 A apart %atoms " -55 -GLU -O " and " -67 -VAL -HG12" only 0.10 A apart %atoms " -56 -GLU -HA " and " -63 -MET -SD " only 0.06 A apart %atoms " -56 -GLU -HA " and " -64 -GLY -N " only 0.10 A apart %atoms " -56 -GLU -CB " and " -59 -ARG -HG2 " only 0.08 A apart %atoms " -56 -GLU -HB1 " and " -59 -ARG -HE " only 0.04 A apart %atoms " -56 -GLU -CG " and " -63 -MET -HE1 " only 0.05 A apart %atoms " -56 -GLU -HG2 " and " -57 -ALA -HA " only 0.07 A apart %atoms " -56 -GLU -CD " and " -59 -ARG -CD " only 0.08 A apart %atoms " -57 -ALA -N " and " -64 -GLY -N " only 0.08 A apart %atoms " -57 -ALA -CA " and " -64 -GLY -HA2 " only 0.05 A apart %atoms " -57 -ALA -HA " and " -63 -MET -CE " only 0.07 A apart %atoms " -57 -ALA -CB " and " -65 -SER -HB1 " only 0.04 A apart %atoms " -57 -ALA -CB " and " -66 -TYR -CD2 " only 0.05 A apart %atoms " -57 -ALA -HB1 " and " -59 -ARG -HH12" only 0.07 A apart %atoms " -57 -ALA -HB3 " and " -66 -TYR -HH " only 0.10 A apart %atoms " -57 -ALA -C " and " -59 -ARG -CZ " only 0.09 A apart %atoms " -57 -ALA -C " and " -63 -MET -CB " only 0.06 A apart %atoms " -57 -ALA -O " and " -64 -GLY -CA " only 0.07 A apart %atoms " -58 -GLU -CA " and " -58 -GLU -OE1 " only 0.09 A apart %atoms " -58 -GLU -CA " and " -66 -TYR -CD2 " only 0.09 A apart %atoms " -58 -GLU -HB1 " and " -58 -GLU -HG1 " only 0.05 A apart %atoms " -58 -GLU -HB1 " and " -58 -GLU -O " only 0.04 A apart %atoms " -58 -GLU -HG1 " and " -58 -GLU -O " only 0.08 A apart %atoms " -58 -GLU -HG1 " and " -59 -ARG -CG " only 0.06 A apart %atoms " -59 -ARG -HB2 " and " -59 -ARG -NH2 " only 0.08 A apart %atoms " -59 -ARG -HB2 " and " -67 -VAL -HG22" only 0.07 A apart %atoms " -59 -ARG -HD1 " and " -66 -TYR -CE2 " only 0.08 A apart %atoms " -59 -ARG -HD2 " and " -67 -VAL -HG22" only 0.07 A apart %atoms " -59 -ARG -NE " and " -59 -ARG -HH11" only 0.04 A apart %atoms " -59 -ARG -NH1 " and " -59 -ARG -C " only 0.08 A apart %atoms " -59 -ARG -NH2 " and " -67 -VAL -HG22" only 0.07 A apart %atoms " -59 -ARG -O " and " -63 -MET -HE2 " only 0.06 A apart %atoms " -60 -ALA -HN " and " -63 -MET -CE " only 0.04 A apart %atoms " -60 -ALA -HA " and " -67 -VAL -HG21" only 0.08 A apart %atoms " -60 -ALA -CB " and " -65 -SER -CA " only 0.09 A apart %atoms " -60 -ALA -HB1 " and " -63 -MET -HE1 " only 0.09 A apart %atoms " -60 -ALA -HB1 " and " -64 -GLY -O " only 0.10 A apart %atoms " -60 -ALA -O " and " -66 -TYR -CG " only 0.08 A apart %atoms " -63 -MET -HB2 " and " -66 -TYR -CB " only 0.02 A apart %atoms " -63 -MET -HE2 " and " -64 -GLY -HA1 " only 0.09 A apart %atoms " -63 -MET -O " and " -66 -TYR -HD1 " only 0.08 A apart %atoms " -64 -GLY -HN " and " -66 -TYR -HA " only 0.09 A apart %atoms " -64 -GLY -O " and " -67 -VAL -CG1 " only 0.10 A apart %atoms " -65 -SER -HN " and " -65 -SER -HG " only 0.09 A apart %atoms " -65 -SER -HB1 " and " -66 -TYR -CD2 " only 0.06 A apart NBONDS: found 542525 intra-atom interactions NBONDS: found 1970 nonbonded violations %atoms " -1 -ASP -OD1 " and " -61 -ALA -HB2 " only 0.08 A apart %atoms " -1 -ASP -O " and " -31 -LEU -O " only 0.07 A apart %atoms " -1 -ASP -O " and " -60 -ALA -CA " only 0.04 A apart %atoms " -1 -ASP -N " and " -33 -THR -HG23" only 0.06 A apart %atoms " -1 -ASP -CA " and " -49 -VAL -CG1 " only 0.04 A apart %atoms " -2 -PRO -HB2 " and " -35 -PHE -CD2 " only 0.07 A apart %atoms " -2 -PRO -HG2 " and " -6 -PHE -HB2 " only 0.05 A apart %atoms " -2 -PRO -HD2 " and " -44 -LEU -HD23" only 0.07 A apart %atoms " -3 -ASN -HN " and " -29 -THR -HG1 " only 0.04 A apart %atoms " -3 -ASN -HA " and " -36 -ARG -CA " only 0.07 A apart %atoms " -3 -ASN -HB2 " and " -43 -ARG -HB2 " only 0.08 A apart %atoms " -3 -ASN -CG " and " -6 -PHE -N " only 0.07 A apart %atoms " -3 -ASN -HD21" and " -23 -ARG -HH22" only 0.07 A apart %atoms " -4 -ALA -HN " and " -17 -ARG -HH22" only 0.06 A apart %atoms " -5 -GLU -HN " and " -53 -SER -HG " only 0.07 A apart %atoms " -5 -GLU -CA " and " -9 -ASP -HB2 " only 0.04 A apart %atoms " -5 -GLU -CB " and " -21 -CYS -CA " only 0.04 A apart %atoms " -5 -GLU -HG1 " and " -32 -LYS -HE1 " only 0.09 A apart %atoms " -5 -GLU -CD " and " -63 -MET -CG " only 0.04 A apart %atoms " -5 -GLU -O " and " -41 -LYS -HZ3 " only 0.08 A apart %atoms " -6 -PHE -CA " and " -16 -HIS -HB2 " only 0.09 A apart %atoms " -6 -PHE -HA " and " -43 -ARG -HH12" only 0.06 A apart %atoms " -6 -PHE -HA " and " -59 -ARG -HD2 " only 0.06 A apart %atoms " -6 -PHE -HA " and " -67 -VAL -HG22" only 0.05 A apart %atoms " -6 -PHE -HD2 " and " -66 -TYR -CD1 " only 0.07 A apart %atoms " -6 -PHE -HE1 " and " -12 -GLY -HA1 " only 0.05 A apart %atoms " -6 -PHE -HZ " and " -35 -PHE -HE1 " only 0.09 A apart %atoms " -6 -PHE -O " and " -32 -LYS -HB1 " only 0.10 A apart %atoms " -7 -ASP -HN " and " -46 -GLN -HE22" only 0.10 A apart %atoms " -7 -ASP -HN " and " -57 -ALA -CB " only 0.05 A apart %atoms " -7 -ASP -HN " and " -65 -SER -HB1 " only 0.09 A apart %atoms " -7 -ASP -HB2 " and " -36 -ARG -HH12" only 0.08 A apart %atoms " -7 -ASP -OD1 " and " -55 -GLU -CG " only 0.03 A apart %atoms " -7 -ASP -O " and " -11 -PRO -HB1 " only 0.09 A apart %atoms " -8 -PRO -CA " and " -12 -GLY -CA " only 0.07 A apart %atoms " -8 -PRO -HB1 " and " -17 -ARG -HG2 " only 0.08 A apart %atoms " -8 -PRO -HB1 " and " -53 -SER -HG " only 0.09 A apart %atoms " -8 -PRO -HD1 " and " -31 -LEU -HN " only 0.09 A apart %atoms " -8 -PRO -HD2 " and " -60 -ALA -N " only 0.08 A apart %atoms " -9 -ASP -OD1 " and " -28 -SER -O " only 0.04 A apart %atoms " -10 -LEU -N " and " -45 -LYS -HZ2 " only 0.10 A apart %atoms " -10 -LEU -CB " and " -41 -LYS -HB1 " only 0.05 A apart %atoms " -10 -LEU -CB " and " -58 -GLU -CA " only 0.05 A apart %atoms " -10 -LEU -HB2 " and " -44 -LEU -CG " only 0.05 A apart %atoms " -10 -LEU -HD22" and " -19 -LEU -HG " only 0.06 A apart %atoms " -10 -LEU -O " and " -43 -ARG -HH21" only 0.03 A apart %atoms " -10 -LEU -O " and " -44 -LEU -HD11" only 0.09 A apart %atoms " -11 -PRO -HA " and " -49 -VAL -HG12" only 0.07 A apart %atoms " -11 -PRO -HG1 " and " -48 -SER -HA " only 0.06 A apart %atoms " -11 -PRO -HG1 " and " -53 -SER -HB2 " only 0.05 A apart %atoms " -11 -PRO -CD " and " -34 -HIS -CD2 " only 0.08 A apart %atoms " -12 -GLY -N " and " -18 -CYS -HA " only 0.08 A apart %atoms " -12 -GLY -N " and " -46 -GLN -HA " only 0.06 A apart %atoms " -12 -GLY -HA2 " and " -32 -LYS -HZ1 " only 0.08 A apart %atoms " -13 -GLY -HN " and " -56 -GLU -HG2 " only 0.02 A apart %atoms " -14 -GLY -N " and " -60 -ALA -C " only 0.10 A apart %atoms " -14 -GLY -HN " and " -24 -TYR -HD2 " only 0.09 A apart %atoms " -14 -GLY -HA1 " and " -31 -LEU -HD22" only 0.06 A apart %atoms " -14 -GLY -HA1 " and " -41 -LYS -HZ2 " only 0.07 A apart %atoms " -14 -GLY -HA2 " and " -16 -HIS -HN " only 0.09 A apart %atoms " -14 -GLY -HA2 " and " -23 -ARG -HH22" only 0.08 A apart %atoms " -15 -LEU -N " and " -54 -GLN -HB1 " only 0.08 A apart %atoms " -15 -LEU -HG " and " -36 -ARG -HH11" only 0.07 A apart %atoms " -15 -LEU -CD1 " and " -53 -SER -HN " only 0.07 A apart %atoms " -15 -LEU -HD13" and " -56 -GLU -HG1 " only 0.10 A apart %atoms " -15 -LEU -C " and " -67 -VAL -CA " only 0.09 A apart %atoms " -16 -HIS -HN " and " -23 -ARG -HH22" only 0.10 A apart %atoms " -16 -HIS -HB1 " and " -43 -ARG -HH22" only 0.10 A apart %atoms " -16 -HIS -HB2 " and " -35 -PHE -HA " only 0.10 A apart %atoms " -16 -HIS -CG " and " -46 -GLN -CB " only 0.10 A apart %atoms " -16 -HIS -ND1 " and " -42 -LYS -CD " only 0.09 A apart %atoms " -17 -ARG -HB1 " and " -47 -LEU -HB2 " only 0.07 A apart %atoms " -17 -ARG -HB2 " and " -25 -PHE -HE2 " only 0.09 A apart %atoms " -17 -ARG -HB2 " and " -33 -THR -HB " only 0.03 A apart %atoms " -17 -ARG -HD1 " and " -31 -LEU -N " only 0.08 A apart %atoms " -17 -ARG -NE " and " -49 -VAL -HB " only 0.05 A apart %atoms " -17 -ARG -NE " and " -65 -SER -CB " only 0.05 A apart %atoms " -17 -ARG -HE " and " -52 -TYR -HN " only 0.07 A apart %atoms " -17 -ARG -HH12" and " -28 -SER -N " only 0.04 A apart %atoms " -17 -ARG -HH12" and " -45 -LYS -HZ3 " only 0.08 A apart %atoms " -17 -ARG -NH2 " and " -39 -ASP -HB1 " only 0.08 A apart %atoms " -17 -ARG -NH2 " and " -43 -ARG -HD1 " only 0.10 A apart %atoms " -17 -ARG -NH2 " and " -50 -GLU -OE2 " only 0.10 A apart %atoms " -17 -ARG -HH21" and " -62 -GLY -N " only 0.10 A apart %atoms " -18 -CYS -N " and " -52 -TYR -HA " only 0.09 A apart %atoms " -18 -CYS -HA " and " -43 -ARG -CB " only 0.08 A apart %atoms " -18 -CYS -HA " and " -46 -GLN -HA " only 0.08 A apart %atoms " -18 -CYS -CB " and " -51 -PRO -CB " only 0.06 A apart %atoms " -18 -CYS -CB " and " -67 -VAL -N " only 0.05 A apart %atoms " -18 -CYS -HB1 " and " -42 -LYS -NZ " only 0.02 A apart %atoms " -18 -CYS -HB2 " and " -34 -HIS -CE1 " only 0.10 A apart %atoms " -18 -CYS -O " and " -26 -ILE -CG1 " only 0.10 A apart %atoms " -19 -LEU -CA " and " -28 -SER -HB1 " only 0.05 A apart %atoms " -19 -LEU -HB2 " and " -52 -TYR -HN " only 0.10 A apart %atoms " -19 -LEU -HB2 " and " -52 -TYR -CE1 " only 0.06 A apart %atoms " -19 -LEU -HD12" and " -38 -LYS -HG2 " only 0.09 A apart %atoms " -19 -LEU -HD13" and " -47 -LEU -HD21" only 0.10 A apart %atoms " -19 -LEU -C " and " -40 -HIS -N " only 0.08 A apart %atoms " -19 -LEU -C " and " -49 -VAL -HG23" only 0.02 A apart %atoms " -19 -LEU -O " and " -25 -PHE -CZ " only 0.10 A apart %atoms " -20 -ALA -N " and " -50 -GLU -HA " only 0.06 A apart %atoms " -20 -ALA -HB1 " and " -39 -ASP -HA " only 0.09 A apart %atoms " -20 -ALA -HB2 " and " -56 -GLU -HG1 " only 0.08 A apart %atoms " -20 -ALA -HB3 " and " -42 -LYS -HA " only 0.05 A apart %atoms " -21 -CYS -HA " and " -41 -LYS -HB2 " only 0.07 A apart %atoms " -21 -CYS -HA " and " -54 -GLN -HB2 " only 0.09 A apart %atoms " -21 -CYS -HB1 " and " -46 -GLN -O " only 0.04 A apart %atoms " -21 -CYS -HB2 " and " -42 -LYS -O " only 0.05 A apart %atoms " -21 -CYS -O " and " -57 -ALA -HB2 " only 0.04 A apart %atoms " -22 -ALA -HB2 " and " -24 -TYR -HB1 " only 0.03 A apart %atoms " -23 -ARG -N " and " -23 -ARG -NH1 " only 0.02 A apart %atoms " -23 -ARG -HB2 " and " -29 -THR -HG23" only 0.08 A apart %atoms " -23 -ARG -CZ " and " -39 -ASP -OD1 " only 0.05 A apart %atoms " -23 -ARG -HH11" and " -34 -HIS -HE1 " only 0.05 A apart %atoms " -23 -ARG -HH21" and " -39 -ASP -OD2 " only 0.09 A apart %atoms " -24 -TYR -HA " and " -65 -SER -C " only 0.05 A apart %atoms " -24 -TYR -HB2 " and " -25 -PHE -HE2 " only 0.07 A apart %atoms " -24 -TYR -HD1 " and " -37 -SER -HG " only 0.06 A apart %atoms " -24 -TYR -HD1 " and " -41 -LYS -HZ2 " only 0.08 A apart %atoms " -24 -TYR -HD2 " and " -34 -HIS -HB2 " only 0.05 A apart %atoms " -24 -TYR -CZ " and " -42 -LYS -HZ1 " only 0.07 A apart %atoms " -24 -TYR -OH " and " -55 -GLU -HG1 " only 0.06 A apart %atoms " -25 -PHE -HN " and " -40 -HIS -HD2 " only 0.09 A apart %atoms " -25 -PHE -HA " and " -65 -SER -HA " only 0.08 A apart %atoms " -25 -PHE -C " and " -47 -LEU -CB " only 0.09 A apart %atoms " -26 -ILE -N " and " -53 -SER -HB1 " only 0.07 A apart %atoms " -26 -ILE -HG12" and " -32 -LYS -N " only 0.06 A apart %atoms " -26 -ILE -HG22" and " -47 -LEU -HD12" only 0.10 A apart %atoms " -26 -ILE -HG22" and " -58 -GLU -HA " only 0.09 A apart %atoms " -27 -ASP -HB2 " and " -47 -LEU -CA " only 0.08 A apart %atoms " -27 -ASP -CG " and " -46 -GLN -NE2 " only 0.04 A apart %atoms " -27 -ASP -CG " and " -63 -MET -HE2 " only 0.08 A apart %atoms " -27 -ASP -OD1 " and " -43 -ARG -HN " only 0.08 A apart %atoms " -28 -SER -N " and " -45 -LYS -HZ3 " only 0.06 A apart %atoms " -28 -SER -HB1 " and " -42 -LYS -CA " only 0.07 A apart %atoms " -29 -THR -HB " and " -63 -MET -O " only 0.07 A apart %atoms " -29 -THR -HG21" and " -52 -TYR -HB1 " only 0.08 A apart %atoms " -30 -ASN -HN " and " -30 -ASN -HB1 " only 0.03 A apart %atoms " -31 -LEU -HD11" and " -59 -ARG -HA " only 0.10 A apart %atoms " -31 -LEU -HD21" and " -46 -GLN -HE22" only 0.06 A apart %atoms " -31 -LEU -HD23" and " -32 -LYS -HB2 " only 0.05 A apart %atoms " -32 -LYS -HA " and " -40 -HIS -HB1 " only 0.07 A apart %atoms " -32 -LYS -HB2 " and " -45 -LYS -HZ2 " only 0.10 A apart %atoms " -32 -LYS -HZ3 " and " -33 -THR -HG21" only 0.10 A apart %atoms " -33 -THR -HG23" and " -41 -LYS -HN " only 0.09 A apart %atoms " -33 -THR -C " and " -34 -HIS -HA " only 0.09 A apart %atoms " -34 -HIS -HN " and " -38 -LYS -HA " only 0.04 A apart %atoms " -34 -HIS -HD1 " and " -42 -LYS -HD1 " only 0.07 A apart %atoms " -34 -HIS -HD1 " and " -51 -PRO -CD " only 0.07 A apart %atoms " -34 -HIS -HD2 " and " -64 -GLY -HA2 " only 0.06 A apart %atoms " -34 -HIS -NE2 " and " -41 -LYS -N " only 0.08 A apart %atoms " -35 -PHE -HD1 " and " -41 -LYS -HZ1 " only 0.09 A apart %atoms " -35 -PHE -CZ " and " -63 -MET -HE1 " only 0.07 A apart %atoms " -36 -ARG -HD2 " and " -45 -LYS -HB2 " only 0.07 A apart %atoms " -37 -SER -HB1 " and " -43 -ARG -CZ " only 0.06 A apart %atoms " -37 -SER -HG " and " -41 -LYS -HZ2 " only 0.07 A apart %atoms " -38 -LYS -HN " and " -47 -LEU -HD13" only 0.08 A apart %atoms " -38 -LYS -HE2 " and " -52 -TYR -C " only 0.10 A apart %atoms " -38 -LYS -C " and " -64 -GLY -N " only 0.06 A apart %atoms " -39 -ASP -O " and " -57 -ALA -HB1 " only 0.09 A apart %atoms " -40 -HIS -N " and " -49 -VAL -HG23" only 0.08 A apart %atoms " -40 -HIS -HN " and " -59 -ARG -HH22" only 0.07 A apart %atoms " -40 -HIS -HA " and " -49 -VAL -HG23" only 0.09 A apart %atoms " -40 -HIS -CE1 " and " -41 -LYS -NZ " only 0.05 A apart %atoms " -41 -LYS -HB1 " and " -58 -GLU -CA " only 0.04 A apart %atoms " -41 -LYS -HD2 " and " -43 -ARG -HD1 " only 0.03 A apart %atoms " -41 -LYS -HZ1 " and " -44 -LEU -HB1 " only 0.10 A apart %atoms " -41 -LYS -HZ3 " and " -56 -GLU -OE1 " only 0.10 A apart %atoms " -42 -LYS -HD1 " and " -51 -PRO -CD " only 0.05 A apart %atoms " -43 -ARG -HG2 " and " -45 -LYS -HB2 " only 0.09 A apart %atoms " -43 -ARG -HG2 " and " -51 -PRO -HA " only 0.04 A apart %atoms " -43 -ARG -HD1 " and " -50 -GLU -OE2 " only 0.09 A apart %atoms " -43 -ARG -HH12" and " -67 -VAL -HG22" only 0.03 A apart %atoms " -45 -LYS -HB2 " and " -51 -PRO -HA " only 0.08 A apart %atoms " -45 -LYS -CG " and " -67 -VAL -OT1 " only 0.09 A apart %atoms " -45 -LYS -HE1 " and " -53 -SER -HN " only 0.04 A apart %atoms " -45 -LYS -HE2 " and " -63 -MET -HG2 " only 0.08 A apart %atoms " -46 -GLN -HB2 " and " -66 -TYR -HE1 " only 0.08 A apart %atoms " -46 -GLN -NE2 " and " -63 -MET -HE2 " only 0.08 A apart %atoms " -47 -LEU -HG " and " -49 -VAL -HB " only 0.09 A apart %atoms " -47 -LEU -HD22" and " -50 -GLU -HB2 " only 0.10 A apart %atoms " -48 -SER -HA " and " -53 -SER -HB2 " only 0.05 A apart %atoms " -48 -SER -HA " and " -63 -MET -HE1 " only 0.09 A apart %atoms " -49 -VAL -HB " and " -65 -SER -CB " only 0.10 A apart %atoms " -49 -VAL -HG21" and " -56 -GLU -C " only 0.10 A apart %atoms " -50 -GLU -N " and " -54 -GLN -HE22" only 0.04 A apart %atoms " -50 -GLU -HG1 " and " -56 -GLU -OE2 " only 0.10 A apart %atoms " -51 -PRO -CB " and " -67 -VAL -N " only 0.06 A apart %atoms " -52 -TYR -CD1 " and " -54 -GLN -HE21" only 0.07 A apart %atoms " -52 -TYR -HD1 " and " -63 -MET -HN " only 0.01 A apart %atoms " -52 -TYR -HD2 " and " -66 -TYR -CB " only 0.05 A apart %atoms " -52 -TYR -HE1 " and " -53 -SER -HN " only 0.09 A apart %atoms " -52 -TYR -CE2 " and " -64 -GLY -O " only 0.08 A apart %atoms " -54 -GLN -HN " and " -59 -ARG -CZ " only 0.09 A apart %atoms " -54 -GLN -CD " and " -66 -TYR -HA " only 0.09 A apart %atoms " -54 -GLN -OE1 " and " -61 -ALA -C " only 0.04 A apart %atoms " -54 -GLN -NE2 " and " -58 -GLU -HG2 " only 0.08 A apart %atoms " -55 -GLU -HN " and " -60 -ALA -HB3 " only 0.06 A apart %atoms " -56 -GLU -HB1 " and " -59 -ARG -HE " only 0.05 A apart %atoms " -58 -GLU -HB1 " and " -58 -GLU -HG1 " only 0.09 A apart %atoms " -59 -ARG -HD1 " and " -59 -ARG -HH12" only 0.09 A apart %atoms " -65 -SER -HB1 " and " -66 -TYR -CD2 " only 0.09 A apart NBONDS: found 542250 intra-atom interactions NBONDS: found 202 nonbonded violations %atoms " -25 -PHE -HB2 " and " -28 -SER -N " only 0.08 A apart %atoms " -30 -ASN -HN " and " -30 -ASN -HB1 " only 0.10 A apart NBONDS: found 322574 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -4 -ALA -O " and " -18 -CYS -HN " only 0.10 A apart %atoms " -17 -ARG -HB2 " and " -33 -THR -HB " only 0.07 A apart %atoms " -23 -ARG -N " and " -23 -ARG -NH1 " only 0.07 A apart %atoms " -25 -PHE -HB2 " and " -28 -SER -N " only 0.06 A apart %atoms " -30 -ASN -HN " and " -30 -ASN -HB1 " only 0.06 A apart NBONDS: found 523031 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -16 -HIS -HB1 " and " -41 -LYS -HZ3 " only 0.04 A apart %atoms " -23 -ARG -HH12" and " -34 -HIS -N " only 0.10 A apart %atoms " -25 -PHE -HE2 " and " -27 -ASP -CB " only 0.07 A apart %atoms " -32 -LYS -HN " and " -45 -LYS -HG1 " only 0.10 A apart %atoms " -38 -LYS -HG2 " and " -44 -LEU -HD23" only 0.09 A apart %atoms " -39 -ASP -HA " and " -51 -PRO -HG1 " only 0.10 A apart %atoms " -45 -LYS -HG2 " and " -56 -GLU -N " only 0.08 A apart NBONDS: found 534076 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -9 -ASP -HA " and " -10 -LEU -HD12" only 0.09 A apart %atoms " -15 -LEU -O " and " -35 -PHE -CD1 " only 0.06 A apart %atoms " -47 -LEU -HB1 " and " -57 -ALA -HB3 " only 0.05 A apart %atoms " -54 -GLN -HN " and " -58 -GLU -HG2 " only 0.04 A apart NBONDS: found 512624 intra-atom interactions NBONDS: found 4 nonbonded violations --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =0.19E+08 grad(E)=4831.614 E(BOND)=0.90E+07 E(ANGL)=740814.505 | | E(VDW )=0.90E+07 | ------------------------------------------------------------------------------- %atoms " -9 -ASP -HB2 " and " -23 -ARG -NH2 " only 0.10 A apart %atoms " -11 -PRO -CD " and " -62 -GLY -O " only 0.04 A apart %atoms " -15 -LEU -HG " and " -46 -GLN -HG2 " only 0.10 A apart %atoms " -43 -ARG -HB2 " and " -49 -VAL -HG22" only 0.05 A apart %atoms " -49 -VAL -HG11" and " -59 -ARG -HB1 " only 0.09 A apart NBONDS: found 497401 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -23 -ARG -C " and " -38 -LYS -HD2 " only 0.07 A apart %atoms " -41 -LYS -HB1 " and " -56 -GLU -HB1 " only 0.10 A apart %atoms " -44 -LEU -HD12" and " -46 -GLN -HB1 " only 0.10 A apart NBONDS: found 425229 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -23 -ARG -HH22" and " -45 -LYS -HE2 " only 0.08 A apart %atoms " -47 -LEU -HN " and " -56 -GLU -HN " only 0.08 A apart NBONDS: found 448531 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 436515 intra-atom interactions %atoms " -2 -PRO -HB2 " and " -40 -HIS -HD1 " only 0.06 A apart NBONDS: found 420812 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -28 -SER -HN " and " -52 -TYR -CE1 " only 0.09 A apart %atoms " -42 -LYS -CD " and " -54 -GLN -HE22" only 0.09 A apart NBONDS: found 387769 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 339711 intra-atom interactions %atoms " -38 -LYS -HB1 " and " -47 -LEU -CG " only 0.08 A apart %atoms " -55 -GLU -CG " and " -63 -MET -HE2 " only 0.07 A apart NBONDS: found 287494 intra-atom interactions NBONDS: found 2 nonbonded violations --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =0.51E+07 grad(E)=1746.861 E(BOND)=0.21E+07 E(ANGL)=409659.993 | | E(VDW )=0.26E+07 | ------------------------------------------------------------------------------- NBONDS: found 245744 intra-atom interactions %atoms " -41 -LYS -CB " and " -44 -LEU -HA " only 0.01 A apart NBONDS: found 220530 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 204490 intra-atom interactions NBONDS: found 190058 intra-atom interactions NBONDS: found 180742 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =0.26E+07 grad(E)=825.862 E(BOND)=0.13E+07 E(ANGL)=213127.015 | | E(VDW )=0.11E+07 | ------------------------------------------------------------------------------- NBONDS: found 171872 intra-atom interactions NBONDS: found 166306 intra-atom interactions NBONDS: found 161490 intra-atom interactions %atoms " -24 -TYR -C " and " -48 -SER -HA " only 0.04 A apart NBONDS: found 156912 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 153278 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =0.18E+07 grad(E)=628.486 E(BOND)=886815.859 E(ANGL)=163077.596 | | E(VDW )=737618.315 | ------------------------------------------------------------------------------- NBONDS: found 149611 intra-atom interactions NBONDS: found 144578 intra-atom interactions %atoms " -15 -LEU -HB2 " and " -52 -TYR -HD1 " only 0.10 A apart NBONDS: found 139926 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =0.13E+07 grad(E)=442.438 E(BOND)=668419.116 E(ANGL)=132238.772 | | E(VDW )=547037.089 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 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)=0.13E+07 E(kin)=936.792 temperature=303.063 | | Etotal =0.13E+07 grad(E)=1368.411 E(BOND)=668419.116 E(ANGL)=132238.772 | | E(IMPR)=482241.493 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=676990.413 E(kin)=267298.658 temperature=86474.319 | | Etotal =409691.756 grad(E)=501.581 E(BOND)=204748.394 E(ANGL)=126722.664 | | E(IMPR)=78220.698 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.59539 0.44871 0.53262 velocity [A/ps] : -0.03833 -2.05828 -0.36955 ang. mom. [amu A/ps] :-133017.93487 -15211.15919 37870.82533 kin. ener. [Kcal/mol] : 108.42243 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 3111 NBONDS: found 187694 intra-atom interactions NBONDS: found 182629 intra-atom interactions NBONDS: found 176732 intra-atom interactions NBONDS: found 162855 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =0.13E+07 grad(E)=648.562 E(BOND)=366026.148 E(ANGL)=131972.725 | | E(IMPR)=69481.893 E(VDW )=713373.376 | ------------------------------------------------------------------------------- NBONDS: found 150154 intra-atom interactions NBONDS: found 137799 intra-atom interactions NBONDS: found 134878 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =978926.880 grad(E)=479.138 E(BOND)=426986.867 E(ANGL)=106174.224 | | E(IMPR)=53627.015 E(VDW )=392138.773 | ------------------------------------------------------------------------------- NBONDS: found 131659 intra-atom interactions NBONDS: found 129658 intra-atom interactions NBONDS: found 126775 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =842151.674 grad(E)=338.361 E(BOND)=402338.432 E(ANGL)=89766.392 | | E(IMPR)=39386.295 E(VDW )=310660.554 | ------------------------------------------------------------------------------- %atoms " -25 -PHE -C " and " -62 -GLY -O " only 0.10 A apart NBONDS: found 124692 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 121847 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =771674.002 grad(E)=357.695 E(BOND)=381427.780 E(ANGL)=79381.973 | | E(IMPR)=37090.618 E(VDW )=273773.631 | ------------------------------------------------------------------------------- NBONDS: found 120245 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =710985.723 grad(E)=234.670 E(BOND)=356155.376 E(ANGL)=72890.586 | | E(IMPR)=30681.995 E(VDW )=251257.766 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 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)=711947.146 E(kin)=961.423 temperature=311.032 | | Etotal =710985.723 grad(E)=234.670 E(BOND)=356155.376 E(ANGL)=72890.586 | | E(IMPR)=30681.995 E(VDW )=251257.766 | ------------------------------------------------------------------------------- NBONDS: found 119147 intra-atom interactions NBONDS: found 118209 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=673153.122 E(kin)=37524.641 temperature=12139.671 | | Etotal =635628.481 grad(E)=261.905 E(BOND)=321504.910 E(ANGL)=68737.490 | | E(IMPR)=29934.198 E(VDW )=215451.883 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.61944 0.42124 0.59717 velocity [A/ps] : 0.28337 -0.59770 0.60310 ang. mom. [amu A/ps] :-164948.08715 -2545.90671 7596.56327 kin. ener. [Kcal/mol] : 19.85957 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= 3111 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2945 exclusions and 0 interactions(1-4) NBONDS: found 115275 intra-atom interactions NBONDS: found 116056 intra-atom interactions %atoms " -23 -ARG -HD1 " and " -47 -LEU -N " only 0.07 A apart NBONDS: found 126995 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 118005 intra-atom interactions NBONDS: found 122032 intra-atom interactions NBONDS: found 131510 intra-atom interactions NBONDS: found 139475 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =187300.654 grad(E)=242.461 E(BOND)=98298.032 E(ANGL)=54475.031 | | E(IMPR)=13771.468 E(VDW )=20756.123 | ------------------------------------------------------------------------------- NBONDS: found 147644 intra-atom interactions NBONDS: found 158077 intra-atom interactions NBONDS: found 170380 intra-atom interactions NBONDS: found 180489 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =88564.115 grad(E)=163.621 E(BOND)=23135.714 E(ANGL)=27821.331 | | E(IMPR)=6599.445 E(VDW )=31007.625 | ------------------------------------------------------------------------------- NBONDS: found 186259 intra-atom interactions NBONDS: found 188201 intra-atom interactions NBONDS: found 190578 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =60986.754 grad(E)=105.147 E(BOND)=11207.784 E(ANGL)=15520.075 | | E(IMPR)=3401.956 E(VDW )=30856.939 | ------------------------------------------------------------------------------- NBONDS: found 194687 intra-atom interactions %atoms " -31 -LEU -CA " and " -45 -LYS -CB " only 0.08 A apart NBONDS: found 196600 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 197268 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =45226.174 grad(E)=76.499 E(BOND)=4246.851 E(ANGL)=10131.966 | | E(IMPR)=2430.579 E(VDW )=28416.779 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 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)=46166.378 E(kin)=940.203 temperature=304.167 | | Etotal =45226.174 grad(E)=76.499 E(BOND)=4246.851 E(ANGL)=10131.966 | | E(IMPR)=2430.579 E(VDW )=28416.779 | ------------------------------------------------------------------------------- NBONDS: found 192863 intra-atom interactions NBONDS: found 184535 intra-atom interactions %atoms " -15 -LEU -N " and " -17 -ARG -O " only 0.04 A apart NBONDS: found 176577 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 170370 intra-atom interactions NBONDS: found 165337 intra-atom interactions %atoms " -32 -LYS -HB1 " and " -36 -ARG -HD2 " only 0.08 A apart NBONDS: found 160346 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=18534.083 E(kin)=1592.451 temperature=515.177 | | Etotal =16941.633 grad(E)=35.813 E(BOND)=2062.442 E(ANGL)=4552.456 | | E(IMPR)=1166.739 E(VDW )=9159.995 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.63063 0.03293 0.42476 velocity [A/ps] : 0.12527 -0.54256 -0.34564 ang. mom. [amu A/ps] : -26859.53406 -18150.42212 8193.80431 kin. ener. [Kcal/mol] : 10.64586 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= 3111 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2945 exclusions and 0 interactions(1-4) NBONDS: found 157304 intra-atom interactions NBONDS: found 145821 intra-atom interactions NBONDS: found 133444 intra-atom interactions NBONDS: found 125499 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =34425.300 grad(E)=63.259 E(BOND)=8254.553 E(ANGL)=8586.859 | | E(DIHE)=579.513 E(IMPR)=1921.943 E(VDW )=15082.431 | ------------------------------------------------------------------------------- NBONDS: found 120183 intra-atom interactions NBONDS: found 117660 intra-atom interactions NBONDS: found 116976 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =22592.016 grad(E)=57.053 E(BOND)=4069.078 E(ANGL)=5672.606 | | E(DIHE)=551.322 E(IMPR)=1721.394 E(VDW )=10577.616 | ------------------------------------------------------------------------------- NBONDS: found 115370 intra-atom interactions NBONDS: found 112829 intra-atom interactions NBONDS: found 110503 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =16620.894 grad(E)=45.457 E(BOND)=2887.169 E(ANGL)=4313.604 | | E(DIHE)=552.591 E(IMPR)=1460.456 E(VDW )=7407.074 | ------------------------------------------------------------------------------- NBONDS: found 107735 intra-atom interactions NBONDS: found 104630 intra-atom interactions NBONDS: found 101959 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =12926.948 grad(E)=42.693 E(BOND)=2318.811 E(ANGL)=3376.562 | | E(DIHE)=553.275 E(IMPR)=1226.804 E(VDW )=5451.496 | ------------------------------------------------------------------------------- NBONDS: found 98777 intra-atom interactions NBONDS: found 96474 intra-atom interactions NBONDS: found 94198 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =9984.277 grad(E)=36.649 E(BOND)=1739.645 E(ANGL)=2711.660 | | E(DIHE)=531.005 E(IMPR)=749.889 E(VDW )=4252.078 | ------------------------------------------------------------------------------- NBONDS: found 92488 intra-atom interactions NBONDS: found 90692 intra-atom interactions NBONDS: found 89028 intra-atom interactions NBONDS: found 87847 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =6903.344 grad(E)=35.673 E(BOND)=1059.207 E(ANGL)=2201.232 | | E(DIHE)=539.231 E(IMPR)=656.525 E(VDW )=2447.149 | ------------------------------------------------------------------------------- NBONDS: found 86670 intra-atom interactions NBONDS: found 85661 intra-atom interactions NBONDS: found 84350 intra-atom interactions --------------- cycle= 350 ------ stepsize= 0.0000 ----------------------- | Etotal =4613.623 grad(E)=25.928 E(BOND)=514.470 E(ANGL)=1466.704 | | E(DIHE)=521.091 E(IMPR)=442.791 E(VDW )=1668.566 | ------------------------------------------------------------------------------- NBONDS: found 83283 intra-atom interactions NBONDS: found 82303 intra-atom interactions --------------- cycle= 400 ------ stepsize= 0.0000 ----------------------- | Etotal =3396.383 grad(E)=19.984 E(BOND)=401.376 E(ANGL)=1048.443 | | E(DIHE)=514.047 E(IMPR)=283.122 E(VDW )=1149.396 | ------------------------------------------------------------------------------- NBONDS: found 81170 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.816 grad(E)=15.271 E(BOND)=276.282 E(ANGL)=815.636 | | E(DIHE)=493.367 E(IMPR)=181.611 E(VDW )=946.920 | ------------------------------------------------------------------------------- NBONDS: found 80529 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0000 ----------------------- | Etotal =2423.031 grad(E)=14.165 E(BOND)=244.355 E(ANGL)=705.546 | | E(DIHE)=475.793 E(IMPR)=153.656 E(VDW )=843.681 | ------------------------------------------------------------------------------- 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: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=3352.161 E(kin)=929.130 temperature=300.585 | | Etotal =2423.031 grad(E)=14.165 E(BOND)=244.355 E(ANGL)=705.546 | | E(DIHE)=475.793 E(IMPR)=153.656 E(VDW )=843.681 | ------------------------------------------------------------------------------- NBONDS: found 80749 intra-atom interactions NBONDS: found 80784 intra-atom interactions NBONDS: found 80599 intra-atom interactions NBONDS: found 80210 intra-atom interactions NBONDS: found 79768 intra-atom interactions NBONDS: found 79380 intra-atom interactions NBONDS: found 78990 intra-atom interactions NBONDS: found 78433 intra-atom interactions NBONDS: found 77792 intra-atom interactions NBONDS: found 77145 intra-atom interactions NBONDS: found 76278 intra-atom interactions NBONDS: found 75497 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2928.814 E(kin)=939.046 temperature=303.793 | | Etotal =1989.768 grad(E)=31.693 E(BOND)=277.557 E(ANGL)=513.757 | | E(DIHE)=440.259 E(IMPR)=111.964 E(VDW )=646.231 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.46304 -0.33058 -0.26373 velocity [A/ps] : -0.56030 -0.30991 -0.27661 ang. mom. [amu A/ps] : -31098.63448 -17856.64681 7276.46308 kin. ener. [Kcal/mol] : 4.33034 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= 3111 --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =1508.354 grad(E)=5.366 E(BOND)=120.323 E(ANGL)=309.201 | | E(DIHE)=435.888 E(IMPR)=47.715 E(VDW )=595.227 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =1440.571 grad(E)=5.607 E(BOND)=111.442 E(ANGL)=279.034 | | E(DIHE)=425.220 E(IMPR)=40.618 E(VDW )=584.257 | ------------------------------------------------------------------------------- NBONDS: found 74610 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =1383.257 grad(E)=5.669 E(BOND)=106.671 E(ANGL)=250.632 | | E(DIHE)=411.451 E(IMPR)=40.832 E(VDW )=573.672 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =1334.400 grad(E)=5.035 E(BOND)=109.301 E(ANGL)=223.514 | | E(DIHE)=405.170 E(IMPR)=41.769 E(VDW )=554.646 | ------------------------------------------------------------------------------- NBONDS: found 74039 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =1294.472 grad(E)=4.332 E(BOND)=106.352 E(ANGL)=207.945 | | E(DIHE)=399.152 E(IMPR)=38.785 E(VDW )=542.238 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =1265.929 grad(E)=3.941 E(BOND)=106.605 E(ANGL)=205.252 | | E(DIHE)=390.430 E(IMPR)=36.834 E(VDW )=526.808 | ------------------------------------------------------------------------------- NBONDS: found 73392 intra-atom interactions --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =1239.612 grad(E)=3.535 E(BOND)=102.598 E(ANGL)=196.842 | | E(DIHE)=384.666 E(IMPR)=31.527 E(VDW )=523.980 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =1214.874 grad(E)=3.644 E(BOND)=97.867 E(ANGL)=188.902 | | E(DIHE)=379.754 E(IMPR)=27.415 E(VDW )=520.936 | ------------------------------------------------------------------------------- NBONDS: found 72292 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =1194.984 grad(E)=3.666 E(BOND)=99.114 E(ANGL)=186.911 | | E(DIHE)=373.620 E(IMPR)=28.204 E(VDW )=507.135 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =1177.235 grad(E)=2.852 E(BOND)=94.044 E(ANGL)=180.583 | | E(DIHE)=369.874 E(IMPR)=28.676 E(VDW )=504.059 | ------------------------------------------------------------------------------- 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. ( 1 C | 2 N ) 1.374 1.341 0.033 1.068 1000.000 ( 5 N | 5 CA ) 1.489 1.458 0.031 0.967 1000.000 ( 5 CA | 5 C ) 1.548 1.525 0.023 0.519 1000.000 ( 4 C | 5 N ) 1.360 1.329 0.031 0.977 1000.000 ( 6 N | 6 CA ) 1.495 1.458 0.037 1.334 1000.000 ( 6 CG | 6 CD1 ) 1.418 1.385 0.033 1.096 1000.000 ( 6 CG | 6 CD2 ) 1.417 1.385 0.032 1.019 1000.000 ( 6 CD1 | 6 CE1 ) 1.413 1.382 0.031 0.988 1000.000 ( 6 CD2 | 6 CE2 ) 1.414 1.382 0.032 1.042 1000.000 ( 6 CE1 | 6 CZ ) 1.413 1.382 0.031 0.937 1000.000 ( 6 CE2 | 6 CZ ) 1.414 1.382 0.032 1.034 1000.000 ( 6 CA | 6 C ) 1.556 1.525 0.031 0.963 1000.000 ( 5 C | 6 N ) 1.365 1.329 0.036 1.305 1000.000 ( 7 N | 7 CA ) 1.501 1.458 0.043 1.815 1000.000 ( 7 CA | 7 C ) 1.575 1.525 0.050 2.533 1000.000 ( 6 C | 7 N ) 1.356 1.329 0.027 0.730 1000.000 ( 8 N | 8 CA ) 1.501 1.466 0.035 1.233 1000.000 ( 8 CA | 8 C ) 1.550 1.525 0.025 0.637 1000.000 ( 7 C | 8 N ) 1.392 1.341 0.051 2.558 1000.000 ( 8 C | 9 N ) 1.351 1.329 0.022 0.478 1000.000 ( 10 C | 11 N ) 1.370 1.341 0.029 0.862 1000.000 ( 15 CA | 15 CB ) 1.552 1.530 0.022 0.472 1000.000 ( 15 CB | 15 CG ) 1.551 1.530 0.021 0.428 1000.000 ( 23 CA | 23 C ) 1.545 1.525 0.020 0.411 1000.000 ( 22 C | 23 N ) 1.350 1.329 0.021 0.426 1000.000 ( 24 N | 24 CA ) 1.481 1.458 0.023 0.529 1000.000 ( 24 CG | 24 CD1 ) 1.430 1.389 0.041 1.673 1000.000 ( 24 CG | 24 CD2 ) 1.422 1.389 0.033 1.067 1000.000 ( 24 CD1 | 24 CE1 ) 1.412 1.382 0.030 0.894 1000.000 ( 24 CD2 | 24 CE2 ) 1.414 1.382 0.032 1.040 1000.000 ( 24 CE1 | 24 CZ ) 1.410 1.379 0.031 0.952 1000.000 ( 24 CE2 | 24 CZ ) 1.411 1.379 0.032 1.019 1000.000 ( 25 N | 25 CA ) 1.480 1.458 0.022 0.472 1000.000 ( 25 CG | 25 CD1 ) 1.411 1.385 0.026 0.660 1000.000 ( 25 CG | 25 CD2 ) 1.420 1.385 0.035 1.195 1000.000 ( 25 CD1 | 25 CE1 ) 1.413 1.382 0.031 0.992 1000.000 ( 25 CD2 | 25 CE2 ) 1.414 1.382 0.032 1.017 1000.000 ( 25 CE1 | 25 CZ ) 1.411 1.382 0.029 0.864 1000.000 ( 25 CE2 | 25 CZ ) 1.411 1.382 0.029 0.843 1000.000 ( 25 CA | 25 C ) 1.556 1.525 0.031 0.953 1000.000 ( 24 C | 25 N ) 1.350 1.329 0.021 0.438 1000.000 ( 26 CA | 26 CB ) 1.567 1.540 0.027 0.744 1000.000 ( 25 C | 26 N ) 1.362 1.329 0.033 1.118 1000.000 ( 28 N | 28 CA ) 1.486 1.458 0.028 0.796 1000.000 ( 27 C | 28 N ) 1.355 1.329 0.026 0.679 1000.000 ( 31 N | 31 CA ) 1.487 1.458 0.029 0.863 1000.000 ( 31 CA | 31 C ) 1.547 1.525 0.022 0.495 1000.000 ( 35 CA | 35 CB ) 1.558 1.530 0.028 0.773 1000.000 ( 35 CG | 35 CD1 ) 1.418 1.385 0.033 1.086 1000.000 ( 35 CG | 35 CD2 ) 1.418 1.385 0.033 1.070 1000.000 ( 35 CD1 | 35 CE1 ) 1.415 1.382 0.033 1.089 1000.000 ( 35 CD2 | 35 CE2 ) 1.413 1.382 0.031 0.945 1000.000 ( 35 CE1 | 35 CZ ) 1.415 1.382 0.033 1.060 1000.000 ( 35 CE2 | 35 CZ ) 1.413 1.382 0.031 0.942 1000.000 ( 49 CA | 49 CB ) 1.561 1.540 0.021 0.460 1000.000 ( 50 CA | 50 C ) 1.556 1.525 0.031 0.975 1000.000 ( 49 C | 50 N ) 1.353 1.329 0.024 0.572 1000.000 ( 51 CB | 51 CG ) 1.513 1.490 0.023 0.548 1000.000 ( 50 C | 51 N ) 1.386 1.341 0.045 2.021 1000.000 ( 52 N | 52 CA ) 1.483 1.458 0.025 0.648 1000.000 ( 52 CG | 52 CD1 ) 1.421 1.389 0.032 1.030 1000.000 ( 52 CG | 52 CD2 ) 1.421 1.389 0.032 1.026 1000.000 ( 52 CD1 | 52 CE1 ) 1.414 1.382 0.032 1.009 1000.000 ( 52 CD2 | 52 CE2 ) 1.414 1.382 0.032 1.027 1000.000 ( 52 CE1 | 52 CZ ) 1.410 1.379 0.031 0.953 1000.000 ( 52 CE2 | 52 CZ ) 1.411 1.379 0.032 1.018 1000.000 ( 66 CG | 66 CD1 ) 1.422 1.389 0.033 1.095 1000.000 ( 66 CG | 66 CD2 ) 1.421 1.389 0.032 1.039 1000.000 ( 66 CD1 | 66 CE1 ) 1.413 1.382 0.031 0.961 1000.000 ( 66 CD2 | 66 CE2 ) 1.415 1.382 0.033 1.119 1000.000 ( 66 CE1 | 66 CZ ) 1.409 1.379 0.030 0.924 1000.000 ( 66 CE2 | 66 CZ ) 1.412 1.379 0.033 1.075 1000.000 Number of violations greater 0.020: 72 RMS deviation= 0.009 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 N | 6 CA | 6 C ) 116.502 111.140 5.362 4.379 500.000 ( 7 N | 7 CA | 7 C ) 119.243 111.140 8.103 10.001 500.000 ( 8 N | 8 CA | 8 C ) 117.315 111.908 5.407 4.452 500.000 ( 7 CA | 7 C | 8 N ) 122.468 116.994 5.474 4.564 500.000 ( 51 N | 51 CA | 51 C ) 117.297 111.908 5.389 4.423 500.000 ( 50 CA | 50 C | 51 N ) 122.003 116.994 5.009 3.821 500.000 Number of violations greater 5.000: 6 RMS deviation= 0.791 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1045 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1045 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: 8 atoms have been selected out of 1045 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 1037 atoms have been selected out of 1045 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: 1037 atoms have been selected out of 1045 SHOW: sum over selected elements = 1037.000000 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_14_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 2788068 current use = 0 bytes HEAP: maximum overhead = 4600 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 2788068 bytes Maximum dynamic memory overhead: 4600 bytes Program started at: 20:49:35 on 26-May-05 Program stopped at: 20:50:08 on 26-May-05 CPU time used: 32.6900 seconds ============================================================