============================================================ | | | 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: 20:54:00 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_2.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_2_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/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 2 COOR>ATOM 1210 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 $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = 2.681300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.68130 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -3.918500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.91850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -7.128500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.12850 (real) CNSsolve> CNSsolve> do (x=$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 534133 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 0.10 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 0.09 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 534699 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 0.06 A apart NBONDS: found 320184 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 0.04 A apart NBONDS: found 518576 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -16 -HIS -HB1 " and " -41 -LYS -HZ3 " only 0.05 A apart %atoms " -23 -ARG -HH12" and " -34 -HIS -N " only 0.06 A apart %atoms " -25 -PHE -HE2 " and " -27 -ASP -CB " only 0.09 A apart %atoms " -38 -LYS -HG2 " and " -44 -LEU -HD23" only 0.08 A apart NBONDS: found 504869 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -33 -THR -OG1 " and " -47 -LEU -CG " only 0.10 A apart NBONDS: found 482531 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =0.23E+08 grad(E)=6264.366 E(BOND)=0.15E+08 E(ANGL)=806017.915 | | E(VDW )=0.77E+07 | ------------------------------------------------------------------------------- %atoms " -5 -GLU -HB1 " and " -51 -PRO -HB2 " only 0.06 A apart %atoms " -15 -LEU -N " and " -17 -ARG -HH12" only 0.09 A apart NBONDS: found 443799 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -17 -ARG -HD1 " and " -43 -ARG -CD " only 0.09 A apart %atoms " -33 -THR -HG21" and " -57 -ALA -HN " only 0.09 A apart %atoms " -41 -LYS -HN " and " -43 -ARG -HE " only 0.04 A apart %atoms " -51 -PRO -HD2 " and " -59 -ARG -HN " only 0.10 A apart NBONDS: found 429431 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -17 -ARG -HG2 " and " -51 -PRO -HB2 " only 0.08 A apart NBONDS: found 359028 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 332661 intra-atom interactions %atoms " -7 -ASP -HN " and " -42 -LYS -NZ " only 0.04 A apart %atoms " -11 -PRO -CB " and " -49 -VAL -HG13" only 0.09 A apart %atoms " -17 -ARG -HG1 " and " -17 -ARG -HG2 " only 0.06 A apart NBONDS: found 286154 intra-atom interactions NBONDS: found 3 nonbonded violations --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =0.59E+07 grad(E)=2078.999 E(BOND)=0.27E+07 E(ANGL)=431448.725 | | E(VDW )=0.28E+07 | ------------------------------------------------------------------------------- NBONDS: found 252403 intra-atom interactions %atoms " -45 -LYS -HE2 " and " -49 -VAL -HG22" only 0.10 A apart NBONDS: found 223883 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 207243 intra-atom interactions NBONDS: found 196784 intra-atom interactions %atoms " -12 -GLY -N " and " -58 -GLU -CA " only 0.09 A apart NBONDS: found 187334 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =0.28E+07 grad(E)=953.667 E(BOND)=0.13E+07 E(ANGL)=222623.401 | | E(VDW )=0.12E+07 | ------------------------------------------------------------------------------- NBONDS: found 182655 intra-atom interactions NBONDS: found 173878 intra-atom interactions NBONDS: found 169356 intra-atom interactions NBONDS: found 164160 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =0.19E+07 grad(E)=633.768 E(BOND)=874080.878 E(ANGL)=170253.283 | | E(VDW )=845079.448 | ------------------------------------------------------------------------------- NBONDS: found 159335 intra-atom interactions %atoms " -31 -LEU -HA " and " -45 -LYS -CG " only 0.10 A apart NBONDS: found 150626 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 143030 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =0.14E+07 grad(E)=486.924 E(BOND)=717039.639 E(ANGL)=137244.710 | | E(VDW )=560470.582 | ------------------------------------------------------------------------------- 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)=1405.306 E(BOND)=717039.639 E(ANGL)=137244.710 | | E(IMPR)=476935.857 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=700099.502 E(kin)=284473.632 temperature=92030.629 | | Etotal =415625.870 grad(E)=531.867 E(BOND)=203103.528 E(ANGL)=135784.814 | | E(IMPR)=76737.528 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.57219 0.40273 0.46315 velocity [A/ps] : 0.64997 -1.97387 -0.90755 ang. mom. [amu A/ps] :-180587.92926 -45789.18969 -25699.78076 kin. ener. [Kcal/mol] : 127.45077 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 3111 NBONDS: found 194123 intra-atom interactions NBONDS: found 188665 intra-atom interactions %atoms " -29 -THR -CB " and " -39 -ASP -OD2 " only 0.09 A apart NBONDS: found 181165 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 176595 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =0.13E+07 grad(E)=631.969 E(BOND)=368318.565 E(ANGL)=139104.859 | | E(IMPR)=65711.115 E(VDW )=731837.333 | ------------------------------------------------------------------------------- NBONDS: found 166838 intra-atom interactions NBONDS: found 154098 intra-atom interactions NBONDS: found 142192 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =972956.876 grad(E)=429.530 E(BOND)=423851.524 E(ANGL)=107265.098 | | E(IMPR)=44250.529 E(VDW )=397589.725 | ------------------------------------------------------------------------------- NBONDS: found 133062 intra-atom interactions NBONDS: found 128076 intra-atom interactions NBONDS: found 124805 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =850570.894 grad(E)=322.131 E(BOND)=420431.876 E(ANGL)=93084.307 | | E(IMPR)=41038.092 E(VDW )=296016.618 | ------------------------------------------------------------------------------- %atoms " -34 -HIS -N " and " -45 -LYS -O " only 0.10 A apart NBONDS: found 124170 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 121238 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =761884.893 grad(E)=381.670 E(BOND)=387463.631 E(ANGL)=83332.985 | | E(IMPR)=39856.120 E(VDW )=251232.157 | ------------------------------------------------------------------------------- NBONDS: found 119080 intra-atom interactions NBONDS: found 116716 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =707052.466 grad(E)=344.824 E(BOND)=360855.844 E(ANGL)=79632.170 | | E(IMPR)=35937.351 E(VDW )=230627.102 | ------------------------------------------------------------------------------- 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)=708013.889 E(kin)=961.423 temperature=311.032 | | Etotal =707052.466 grad(E)=344.824 E(BOND)=360855.844 E(ANGL)=79632.170 | | E(IMPR)=35937.351 E(VDW )=230627.102 | ------------------------------------------------------------------------------- NBONDS: found 116523 intra-atom interactions NBONDS: found 116461 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=653648.525 E(kin)=33170.276 temperature=10730.982 | | Etotal =620478.249 grad(E)=213.924 E(BOND)=318445.167 E(ANGL)=71693.979 | | E(IMPR)=26040.151 E(VDW )=204298.953 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.57935 0.30601 0.52296 velocity [A/ps] : 0.13450 -1.89493 0.45191 ang. mom. [amu A/ps] :-273831.28602 -26787.04173 -66041.47048 kin. ener. [Kcal/mol] : 94.50667 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 114266 intra-atom interactions NBONDS: found 117087 intra-atom interactions NBONDS: found 119374 intra-atom interactions NBONDS: found 127330 intra-atom interactions %atoms " -4 -ALA -N " and " -42 -LYS -CA " only 0.08 A apart NBONDS: found 137459 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -26 -ILE -CA " and " -32 -LYS -HA " only 0.05 A apart NBONDS: found 146865 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =181018.553 grad(E)=296.657 E(BOND)=89427.261 E(ANGL)=55524.856 | | E(IMPR)=13675.081 E(VDW )=22391.356 | ------------------------------------------------------------------------------- NBONDS: found 154585 intra-atom interactions NBONDS: found 164933 intra-atom interactions NBONDS: found 175151 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =80648.928 grad(E)=154.862 E(BOND)=20836.632 E(ANGL)=25194.477 | | E(IMPR)=4712.055 E(VDW )=29905.765 | ------------------------------------------------------------------------------- NBONDS: found 182623 intra-atom interactions NBONDS: found 187300 intra-atom interactions %atoms " -29 -THR -HB " and " -45 -LYS -HE2 " only 0.09 A apart NBONDS: found 191169 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =54153.170 grad(E)=99.380 E(BOND)=9781.645 E(ANGL)=14717.805 | | E(IMPR)=2846.678 E(VDW )=26807.041 | ------------------------------------------------------------------------------- NBONDS: found 193300 intra-atom interactions NBONDS: found 193703 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =40278.103 grad(E)=88.228 E(BOND)=5536.579 E(ANGL)=10053.471 | | E(IMPR)=2240.510 E(VDW )=22447.543 | ------------------------------------------------------------------------------- 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)=41218.306 E(kin)=940.203 temperature=304.167 | | Etotal =40278.103 grad(E)=88.228 E(BOND)=5536.579 E(ANGL)=10053.471 | | E(IMPR)=2240.510 E(VDW )=22447.543 | ------------------------------------------------------------------------------- %atoms " -7 -ASP -HB1 " and " -25 -PHE -O " only 0.04 A apart NBONDS: found 190021 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -23 -ARG -HH11" and " -47 -LEU -HB1 " only 0.09 A apart NBONDS: found 184115 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -5 -GLU -HA " and " -36 -ARG -HH11" only 0.08 A apart NBONDS: found 177797 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 172908 intra-atom interactions NBONDS: found 169478 intra-atom interactions NBONDS: found 165063 intra-atom interactions NBONDS: found 160397 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=14448.228 E(kin)=1380.610 temperature=446.644 | | Etotal =13067.617 grad(E)=28.686 E(BOND)=1605.893 E(ANGL)=3089.484 | | E(IMPR)=699.074 E(VDW )=7673.166 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.68625 -0.14624 0.36039 velocity [A/ps] : 0.19002 -0.80681 -0.10374 ang. mom. [amu A/ps] : -81032.63992 -5993.56955 -15110.80191 kin. ener. [Kcal/mol] : 17.29534 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 157747 intra-atom interactions NBONDS: found 147245 intra-atom interactions NBONDS: found 134243 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =28599.534 grad(E)=55.007 E(BOND)=6266.127 E(ANGL)=6268.264 | | E(DIHE)=539.241 E(IMPR)=1373.952 E(VDW )=14151.950 | ------------------------------------------------------------------------------- NBONDS: found 124575 intra-atom interactions NBONDS: found 119509 intra-atom interactions NBONDS: found 117734 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =18315.178 grad(E)=50.409 E(BOND)=3617.579 E(ANGL)=4423.015 | | E(DIHE)=561.520 E(IMPR)=1297.087 E(VDW )=8415.976 | ------------------------------------------------------------------------------- NBONDS: found 116009 intra-atom interactions NBONDS: found 113337 intra-atom interactions NBONDS: found 110436 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =12943.088 grad(E)=38.647 E(BOND)=2302.477 E(ANGL)=3644.632 | | E(DIHE)=551.504 E(IMPR)=706.324 E(VDW )=5738.151 | ------------------------------------------------------------------------------- NBONDS: found 106441 intra-atom interactions NBONDS: found 102749 intra-atom interactions NBONDS: found 98850 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =9328.482 grad(E)=34.525 E(BOND)=1889.834 E(ANGL)=3049.599 | | E(DIHE)=543.256 E(IMPR)=644.745 E(VDW )=3201.049 | ------------------------------------------------------------------------------- NBONDS: found 95113 intra-atom interactions NBONDS: found 92195 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =6938.545 grad(E)=29.436 E(BOND)=1245.199 E(ANGL)=2321.158 | | E(DIHE)=529.394 E(IMPR)=580.924 E(VDW )=2261.870 | ------------------------------------------------------------------------------- NBONDS: found 90492 intra-atom interactions NBONDS: found 89878 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =5519.807 grad(E)=26.650 E(BOND)=1088.796 E(ANGL)=1833.692 | | E(DIHE)=499.923 E(IMPR)=543.931 E(VDW )=1553.465 | ------------------------------------------------------------------------------- NBONDS: found 89281 intra-atom interactions --------------- cycle= 350 ------ stepsize= 0.0000 ----------------------- | Etotal =4518.766 grad(E)=24.175 E(BOND)=779.207 E(ANGL)=1465.930 | | E(DIHE)=487.690 E(IMPR)=373.306 E(VDW )=1412.633 | ------------------------------------------------------------------------------- NBONDS: found 88513 intra-atom interactions NBONDS: found 87491 intra-atom interactions --------------- cycle= 400 ------ stepsize= 0.0000 ----------------------- | Etotal =3876.450 grad(E)=20.831 E(BOND)=571.718 E(ANGL)=1309.951 | | E(DIHE)=486.494 E(IMPR)=292.765 E(VDW )=1215.522 | ------------------------------------------------------------------------------- NBONDS: found 86072 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0000 ----------------------- | Etotal =3398.443 grad(E)=20.830 E(BOND)=486.766 E(ANGL)=1124.429 | | E(DIHE)=470.164 E(IMPR)=266.762 E(VDW )=1050.322 | ------------------------------------------------------------------------------- NBONDS: found 84772 intra-atom interactions NBONDS: found 83784 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0000 ----------------------- | Etotal =3060.131 grad(E)=18.921 E(BOND)=426.328 E(ANGL)=1011.647 | | E(DIHE)=456.499 E(IMPR)=235.657 E(VDW )=929.999 | ------------------------------------------------------------------------------- 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)=3989.260 E(kin)=929.130 temperature=300.585 | | Etotal =3060.131 grad(E)=18.921 E(BOND)=426.328 E(ANGL)=1011.647 | | E(DIHE)=456.499 E(IMPR)=235.657 E(VDW )=929.999 | ------------------------------------------------------------------------------- NBONDS: found 83645 intra-atom interactions NBONDS: found 83845 intra-atom interactions NBONDS: found 84097 intra-atom interactions NBONDS: found 84282 intra-atom interactions NBONDS: found 84477 intra-atom interactions NBONDS: found 84483 intra-atom interactions NBONDS: found 84545 intra-atom interactions NBONDS: found 84531 intra-atom interactions NBONDS: found 84561 intra-atom interactions NBONDS: found 84529 intra-atom interactions NBONDS: found 84402 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=3240.454 E(kin)=955.617 temperature=309.154 | | Etotal =2284.837 grad(E)=31.948 E(BOND)=353.600 E(ANGL)=675.047 | | E(DIHE)=425.978 E(IMPR)=163.154 E(VDW )=667.057 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.70565 -0.94777 -0.18391 velocity [A/ps] : 0.32060 -0.62719 -0.37992 ang. mom. [amu A/ps] : 9338.06504 37782.19087 16864.97307 kin. ener. [Kcal/mol] : 5.70110 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 =1853.272 grad(E)=12.037 E(BOND)=193.521 E(ANGL)=456.906 | | E(DIHE)=419.396 E(IMPR)=118.954 E(VDW )=664.494 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =1779.772 grad(E)=12.456 E(BOND)=177.142 E(ANGL)=419.843 | | E(DIHE)=409.714 E(IMPR)=124.019 E(VDW )=649.054 | ------------------------------------------------------------------------------- NBONDS: found 84738 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =1718.548 grad(E)=12.123 E(BOND)=174.356 E(ANGL)=390.735 | | E(DIHE)=398.703 E(IMPR)=118.167 E(VDW )=636.586 | ------------------------------------------------------------------------------- NBONDS: found 84630 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =1678.223 grad(E)=12.432 E(BOND)=169.737 E(ANGL)=370.801 | | E(DIHE)=391.099 E(IMPR)=121.600 E(VDW )=624.986 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =1645.772 grad(E)=12.059 E(BOND)=167.978 E(ANGL)=358.557 | | E(DIHE)=388.332 E(IMPR)=121.116 E(VDW )=609.788 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0002 ----------------------- | Etotal =1616.917 grad(E)=12.407 E(BOND)=161.354 E(ANGL)=338.206 | | E(DIHE)=383.910 E(IMPR)=112.331 E(VDW )=621.115 | ------------------------------------------------------------------------------- NBONDS: found 84508 intra-atom interactions --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =1580.793 grad(E)=11.987 E(BOND)=157.617 E(ANGL)=328.478 | | E(DIHE)=377.083 E(IMPR)=114.965 E(VDW )=602.650 | ------------------------------------------------------------------------------- NBONDS: found 84268 intra-atom interactions --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =1544.956 grad(E)=11.426 E(BOND)=164.595 E(ANGL)=306.129 | | E(DIHE)=373.288 E(IMPR)=105.623 E(VDW )=595.320 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =1509.361 grad(E)=10.345 E(BOND)=149.300 E(ANGL)=289.637 | | E(DIHE)=374.593 E(IMPR)=99.854 E(VDW )=595.977 | ------------------------------------------------------------------------------- NBONDS: found 83778 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =1478.630 grad(E)=9.914 E(BOND)=147.754 E(ANGL)=277.207 | | E(DIHE)=376.345 E(IMPR)=89.880 E(VDW )=587.445 | ------------------------------------------------------------------------------- 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 CA | 1 C ) 1.550 1.525 0.025 0.623 1000.000 ( 1 C | 2 N ) 1.372 1.341 0.031 0.969 1000.000 ( 3 CA | 3 C ) 1.550 1.525 0.025 0.637 1000.000 ( 4 N | 4 CA ) 1.489 1.458 0.031 0.955 1000.000 ( 3 C | 4 N ) 1.351 1.329 0.022 0.489 1000.000 ( 5 CA | 5 C ) 1.564 1.525 0.039 1.552 1000.000 ( 4 C | 5 N ) 1.364 1.329 0.035 1.227 1000.000 ( 6 N | 6 CA ) 1.502 1.458 0.044 1.901 1000.000 ( 6 CG | 6 CD1 ) 1.426 1.385 0.041 1.687 1000.000 ( 6 CG | 6 CD2 ) 1.416 1.385 0.031 0.975 1000.000 ( 6 CD1 | 6 CE1 ) 1.411 1.382 0.029 0.834 1000.000 ( 6 CD2 | 6 CE2 ) 1.409 1.382 0.027 0.716 1000.000 ( 6 CE1 | 6 CZ ) 1.412 1.382 0.030 0.906 1000.000 ( 6 CE2 | 6 CZ ) 1.406 1.382 0.024 0.555 1000.000 ( 6 CA | 6 C ) 1.556 1.525 0.031 0.982 1000.000 ( 5 C | 6 N ) 1.372 1.329 0.043 1.888 1000.000 ( 7 N | 7 CA ) 1.505 1.458 0.047 2.177 1000.000 ( 7 CA | 7 C ) 1.582 1.525 0.057 3.297 1000.000 ( 6 C | 7 N ) 1.379 1.329 0.050 2.473 1000.000 ( 8 N | 8 CA ) 1.510 1.466 0.044 1.946 1000.000 ( 8 CA | 8 C ) 1.546 1.525 0.021 0.422 1000.000 ( 7 C | 8 N ) 1.404 1.341 0.063 4.006 1000.000 ( 9 N | 9 CA ) 1.489 1.458 0.031 0.972 1000.000 ( 8 C | 9 N ) 1.352 1.329 0.023 0.511 1000.000 ( 10 CA | 10 C ) 1.565 1.525 0.040 1.570 1000.000 ( 9 C | 10 N ) 1.357 1.329 0.028 0.785 1000.000 ( 11 CA | 11 C ) 1.548 1.525 0.023 0.552 1000.000 ( 10 C | 11 N ) 1.393 1.341 0.052 2.705 1000.000 ( 11 C | 12 N ) 1.355 1.329 0.026 0.659 1000.000 ( 24 CG | 24 CD1 ) 1.421 1.389 0.032 1.043 1000.000 ( 24 CG | 24 CD2 ) 1.425 1.389 0.036 1.323 1000.000 ( 24 CD1 | 24 CE1 ) 1.413 1.382 0.031 0.988 1000.000 ( 24 CD2 | 24 CE2 ) 1.414 1.382 0.032 1.003 1000.000 ( 24 CE1 | 24 CZ ) 1.411 1.379 0.032 1.009 1000.000 ( 24 CE2 | 24 CZ ) 1.409 1.379 0.030 0.928 1000.000 ( 25 CB | 25 CG ) 1.523 1.502 0.021 0.427 1000.000 ( 25 CG | 25 CD1 ) 1.421 1.385 0.036 1.289 1000.000 ( 25 CG | 25 CD2 ) 1.427 1.385 0.042 1.752 1000.000 ( 25 CD1 | 25 CE1 ) 1.414 1.382 0.032 1.053 1000.000 ( 25 CD2 | 25 CE2 ) 1.413 1.382 0.031 0.954 1000.000 ( 25 CE1 | 25 CZ ) 1.413 1.382 0.031 0.946 1000.000 ( 25 CE2 | 25 CZ ) 1.412 1.382 0.030 0.877 1000.000 ( 28 N | 28 CA ) 1.479 1.458 0.021 0.427 1000.000 ( 27 C | 28 N ) 1.351 1.329 0.022 0.472 1000.000 ( 29 N | 29 CA ) 1.491 1.458 0.033 1.074 1000.000 ( 29 CA | 29 C ) 1.496 1.525 -0.029 0.839 1000.000 ( 28 C | 29 N ) 1.364 1.329 0.035 1.248 1000.000 ( 29 C | 30 N ) 1.364 1.329 0.035 1.197 1000.000 ( 31 CA | 31 C ) 1.584 1.525 0.059 3.425 1000.000 ( 30 C | 31 N ) 1.386 1.329 0.057 3.297 1000.000 ( 32 N | 32 CA ) 1.516 1.458 0.058 3.406 1000.000 ( 32 CA | 32 C ) 1.564 1.525 0.039 1.489 1000.000 ( 31 C | 32 N ) 1.384 1.329 0.055 3.012 1000.000 ( 33 N | 33 CA ) 1.508 1.458 0.050 2.464 1000.000 ( 33 CA | 33 CB ) 1.518 1.540 -0.022 0.464 1000.000 ( 33 CB | 33 OG1 ) 1.411 1.433 -0.022 0.488 1000.000 ( 33 CA | 33 C ) 1.563 1.525 0.038 1.416 1000.000 ( 32 C | 33 N ) 1.383 1.329 0.054 2.895 1000.000 ( 34 N | 34 CA ) 1.493 1.458 0.035 1.259 1000.000 ( 34 CA | 34 C ) 1.545 1.525 0.020 0.410 1000.000 ( 33 C | 34 N ) 1.374 1.329 0.045 1.992 1000.000 ( 35 N | 35 CA ) 1.478 1.458 0.020 0.409 1000.000 ( 35 CA | 35 CB ) 1.555 1.530 0.025 0.643 1000.000 ( 35 CG | 35 CD1 ) 1.414 1.385 0.029 0.854 1000.000 ( 35 CG | 35 CD2 ) 1.417 1.385 0.032 0.996 1000.000 ( 35 CD1 | 35 CE1 ) 1.412 1.382 0.030 0.923 1000.000 ( 35 CD2 | 35 CE2 ) 1.416 1.382 0.034 1.140 1000.000 ( 35 CE1 | 35 CZ ) 1.410 1.382 0.028 0.804 1000.000 ( 35 CE2 | 35 CZ ) 1.413 1.382 0.031 0.961 1000.000 ( 34 C | 35 N ) 1.353 1.329 0.024 0.577 1000.000 ( 36 N | 36 CA ) 1.478 1.458 0.020 0.400 1000.000 ( 43 CA | 43 C ) 1.550 1.525 0.025 0.631 1000.000 ( 42 C | 43 N ) 1.356 1.329 0.027 0.712 1000.000 ( 44 N | 44 CA ) 1.492 1.458 0.034 1.169 1000.000 ( 44 CA | 44 C ) 1.551 1.525 0.026 0.702 1000.000 ( 43 C | 44 N ) 1.361 1.329 0.032 1.021 1000.000 ( 45 N | 45 CA ) 1.510 1.458 0.052 2.703 1000.000 ( 45 CA | 45 CB ) 1.557 1.530 0.027 0.741 1000.000 ( 45 CA | 45 C ) 1.562 1.525 0.037 1.388 1000.000 ( 44 C | 45 N ) 1.378 1.329 0.049 2.413 1000.000 ( 46 N | 46 CA ) 1.483 1.458 0.025 0.642 1000.000 ( 45 C | 46 N ) 1.352 1.329 0.023 0.549 1000.000 ( 50 C | 51 N ) 1.369 1.341 0.028 0.797 1000.000 ( 52 CG | 52 CD1 ) 1.421 1.389 0.032 1.017 1000.000 ( 52 CG | 52 CD2 ) 1.424 1.389 0.035 1.256 1000.000 ( 52 CD1 | 52 CE1 ) 1.413 1.382 0.031 0.987 1000.000 ( 52 CD2 | 52 CE2 ) 1.412 1.382 0.030 0.915 1000.000 ( 52 CE1 | 52 CZ ) 1.411 1.379 0.032 1.011 1000.000 ( 52 CE2 | 52 CZ ) 1.409 1.379 0.030 0.876 1000.000 ( 58 N | 58 CA ) 1.481 1.458 0.023 0.527 1000.000 ( 57 C | 58 N ) 1.351 1.329 0.022 0.474 1000.000 ( 66 CG | 66 CD1 ) 1.424 1.389 0.035 1.198 1000.000 ( 66 CG | 66 CD2 ) 1.421 1.389 0.032 1.018 1000.000 ( 66 CD1 | 66 CE1 ) 1.412 1.382 0.030 0.908 1000.000 ( 66 CD2 | 66 CE2 ) 1.415 1.382 0.033 1.103 1000.000 ( 66 CE1 | 66 CZ ) 1.410 1.379 0.031 0.990 1000.000 ( 66 CE2 | 66 CZ ) 1.411 1.379 0.032 1.032 1000.000 Number of violations greater 0.020: 97 RMS deviation= 0.012 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 N | 5 CA | 5 C ) 116.785 111.140 5.645 4.854 500.000 ( 6 N | 6 CA | 6 C ) 118.113 111.140 6.974 7.407 500.000 ( 5 CA | 5 C | 6 N ) 121.602 116.200 5.403 4.446 500.000 ( 29 CB | 29 CA | 29 C ) 103.987 109.075 -5.088 3.943 500.000 ( 29 C | 30 N | 30 CA ) 116.237 121.654 -5.417 4.470 500.000 ( 30 CA | 30 C | 31 N ) 103.781 116.200 -12.418 23.488 500.000 ( 30 C | 31 N | 31 CA ) 128.541 121.654 6.887 7.224 500.000 ( 33 N | 33 CA | 33 C ) 117.221 111.140 6.082 5.633 500.000 Number of violations greater 5.000: 8 RMS deviation= 0.980 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_2_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 2754596 current use = 0 bytes HEAP: maximum overhead = 4536 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 2754596 bytes Maximum dynamic memory overhead: 4536 bytes Program started at: 20:54:00 on 26-May-05 Program stopped at: 20:54:33 on 26-May-05 CPU time used: 33.0600 seconds ============================================================